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.Version 10.1.4.5 of ABINIT, released Sep 2024.
.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
.Copyright (C) 1998-2025 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
Please read https://docs.abinit.org/theory/acknowledgments for suggested
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Fri 13 Sep 2024.
- ( at 19h12 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v7_t08/t08.abi
- output file -> t08.abo
- root for input files -> t08i
- root for output files -> t08o
DATASET 1 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 1
lnmax = 1 mgfft = 12 mpssoang = 1 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 1 ntypat = 1
occopt = 1 xclevel = 1
- mband = 2 mffmem = 1 mkmem = 1
mpw = 41 nfft = 1728 nkpt = 1
nimage = 6
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 15 nfftf = 3375
================================================================================
P This job should need less than 1.667 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================
DATASET 2 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 1
lnmax = 1 mgfft = 12 mpssoang = 1 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 1 ntypat = 1
occopt = 1 xclevel = 1
- mband = 2 mffmem = 1 mkmem = 1
mpw = 41 nfft = 1728 nkpt = 1
nimage = 6
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 15 nfftf = 3375
================================================================================
P This job should need less than 1.667 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================
DATASET 3 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 1
lnmax = 1 mgfft = 12 mpssoang = 1 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 1 ntypat = 1
occopt = 1 xclevel = 1
- mband = 2 mffmem = 1 mkmem = 1
mpw = 41 nfft = 1728 nkpt = 1
nimage = 6
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 15 nfftf = 3375
================================================================================
P This job should need less than 1.667 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================
DATASET 4 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 4.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 1
lnmax = 1 mgfft = 12 mpssoang = 1 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 1 ntypat = 1
occopt = 1 xclevel = 1
- mband = 2 mffmem = 1 mkmem = 1
mpw = 41 nfft = 1728 nkpt = 1
nimage = 6
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 15 nfftf = 3375
================================================================================
P This job should need less than 1.667 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================
DATASET 5 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 5.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 1
lnmax = 1 mgfft = 12 mpssoang = 1 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 1 ntypat = 1
occopt = 1 xclevel = 1
- mband = 2 mffmem = 1 mkmem = 1
mpw = 41 nfft = 1728 nkpt = 1
nimage = 6
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 15 nfftf = 3375
================================================================================
P This job should need less than 1.667 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================
DATASET 6 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 6.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 1
lnmax = 1 mgfft = 12 mpssoang = 1 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 1 ntypat = 1
occopt = 1 xclevel = 1
- mband = 2 mffmem = 1 mkmem = 1
mpw = 41 nfft = 1728 nkpt = 1
nimage = 6
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 15 nfftf = 3375
================================================================================
P This job should need less than 1.667 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 10
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 5.0000000000E+00 5.0000000000E+00 5.0000000000E+00 Bohr
amu 1.00000000E+00
dtion 5.00000000E+00
ecut 5.00000000E+00 Hartree
- fftalg 512
imgmov1 9
imgmov2 9
imgmov3 9
imgmov4 13
imgmov5 13
imgmov6 13
irandom1 1
irandom2 1
irandom3 1
irandom4 3
irandom5 3
irandom6 3
istwfk 2
ixc 7
jdtset 1 2 3 4 5 6
kptrlatt 1 0 0 0 1 0 0 0 1
kptrlen 5.00000000E+00
mdtemp 6.00000000E+02 3.00000000E+02
P mkmem 1
natom 2
nband 2
ndtset 6
ndynimage 6
ngfft 12 12 12
ngfftdg 15 15 15
nimage 6
nkpt 1
nnos1 0
nnos2 0
nnos3 0
nnos4 5
nnos5 5
nnos6 5
nstep 8
nsym 1
ntimimage 5
ntypat 1
occ 2.000000 0.000000
optforces 1
pawecutdg 8.00000000E+00 Hartree
pawovlp 1.0000000000E+01
pitransform1 0
pitransform2 2
pitransform3 2
pitransform4 0
pitransform5 1
pitransform6 2
prtden 0
prtebands 0
prteig 0
prtgsr 0
prtwf 0
spgroup 1
toldff 1.00000000E-08
typat 1 1
useylm 1
vis1 5.00000000E-04
vis2 5.00000000E-04
vis3 5.00000000E-04
vis4 1.00000000E+02
vis5 1.00000000E+02
vis6 1.00000000E+02
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
7.5000000000E-01 0.0000000000E+00 0.0000000000E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.4172945997E+00 0.0000000000E+00 0.0000000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.8345891993E-01 0.0000000000E+00 0.0000000000E+00
znucl 1.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
chkinp: Checking input parameters for consistency, jdtset= 4.
chkinp: Checking input parameters for consistency, jdtset= 5.
chkinp: Checking input parameters for consistency, jdtset= 6.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 1, mband: 2, nsppol: 1, nspinor: 1, nspden: 1, mpw: 41, }
cutoff_energies: {ecut: 5.0, pawecutdg: 8.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
================================================================================
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN) - TIME STEP 1
================================================================================
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN) - CELL # 1/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/1h.atompaw
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/1h.atompaw
- Paw atomic data for element H - Generated by atompaw v3.0.1.5 & AtomPAW2Abinit v3.3.1
- 1.00000 1.00000 20120829 znucl, zion, pspdat
7 7 0 0 5992 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
Pseudopotential format is: paw5
basis_size (lnmax)= 1 (lmn_size= 1), orbitals= 0
Spheres core radius: rc_sph= 0.89923524
4 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=5992 , AA= 0.11178E-02 BB= 0.11178E-02
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size=5987 , AA= 0.11178E-02 BB= 0.11178E-02
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size=8140 , AA= 0.11178E-02 BB= 0.11178E-02
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size=8438 , AA= 0.11178E-02 BB= 0.11178E-02
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = sphere core radius
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 2
Radial grid used for (t)core density is grid 1
Radial grid used for Vloc is grid 3
Radial grid used for pseudo valence density is grid 4
Compensation charge density is not taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
7.71541556E-01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 1, image: 1, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2822649981871 -1.282E+00 1.989E-04 1.058E-01 1.207E-01 1.207E-01
ETOT 2 -1.2819077873356 3.572E-04 1.294E-08 1.203E-02 3.140E-03 1.238E-01
ETOT 3 -1.2818255557923 8.223E-05 1.340E-05 5.622E-05 1.621E-03 1.254E-01
ETOT 4 -1.2818277553080 -2.200E-06 2.213E-08 5.718E-06 8.847E-04 1.263E-01
ETOT 5 -1.2818278560865 -1.008E-07 6.782E-09 3.940E-07 7.941E-05 1.262E-01
ETOT 6 -1.2818278696808 -1.359E-08 4.009E-10 6.426E-08 1.211E-05 1.262E-01
ETOT 7 -1.2818278746580 -4.977E-09 1.301E-11 3.184E-09 1.246E-06 1.262E-01
ETOT 8 -1.2818278746568 1.173E-12 6.097E-12 4.514E-11 8.411E-07 1.262E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.95990054E-04 sigma(3 2)= -5.11943578E-11
sigma(2 2)= 2.22890122E-03 sigma(3 1)= -2.29873454E-13
sigma(3 3)= 2.22890118E-03 sigma(2 1)= -3.61172145E-12
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 8.411E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 1, image: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: 1.173E-12, res2: 4.514E-11, residm: 6.097E-12, diffor: 8.411E-07, }
etotal : -1.28182787E+00
entropy : 0.00000000E+00
fermie : -4.38473907E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.95990054E-04, -3.61172145E-12, -2.29873454E-13, ]
- [ -3.61172145E-12, 2.22890122E-03, -5.11943578E-11, ]
- [ -2.29873454E-13, -5.11943578E-11, 2.22890118E-03, ]
pressure_GPa: -5.3485E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 2.8346E-01, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -1.26209491E-01, -5.34253026E-10, -4.76434691E-10, ]
- [ 1.26209491E-01, 5.34253026E-10, 4.76434691E-10, ]
force_length_stats: {min: 1.26209491E-01, max: 1.26209491E-01, mean: 1.26209491E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.31046301
2 0.89924 0.33321312
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010874959859506
Compensation charge over fine fft grid = 0.010862578499939
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03759
Atom # 2
-0.03759
Augmentation waves occupancies Rhoij:
Atom # 1
1.07409
Atom # 2
1.07407
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 60.944E-13; max= 60.968E-13
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.283458919933 0.000000000000 0.000000000000
rms dE/dt= 3.6434E-01; max dE/dt= 6.3088E-01; dE/dt below (all hartree)
1 0.630877483032 -0.000000026328 0.000000006236
2 -0.631217429248 -0.000000031670 0.000000001471
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.75000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.12620949122804 -0.00000000053425 -0.00000000047643
2 0.12620949122804 0.00000000053425 0.00000000047643
frms,max,avg= 7.2867084E-02 1.2620949E-01 3.399E-05 5.800E-09 -7.707E-10 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.48995243338689 -0.00000002747239 -0.00000002449925
2 6.48995243338689 0.00000002747239 0.00000002449925
frms,max,avg= 3.7469758E+00 6.4899524E+00 1.748E-03 2.982E-07 -3.963E-08 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43847 Average Vxc (hartree)= -0.26275
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43847 0.23075
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 1, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 5.56075105578985E-01
hartree : 1.95846789328636E-01
xc : -5.73879820394429E-01
Ewald energy : -3.91592085355655E-01
psp_core : 6.17233244879084E-03
local_psp : -1.01083197264131E+00
spherical_terms : -6.36212857051166E-02
total_energy : -1.28183093674010E+00
total_energy_eV : -3.48803936632581E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, timimage: 1, image: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.76947814963937E-01
Ewald energy : -3.91592085355655E-01
psp_core : 6.17233244879084E-03
xc_dc : -2.10093663822085E-02
spherical_terms : 1.54905959621726E-03
total_energy_dc : -1.28182787465679E+00
total_energy_dc_eV : -3.48803103397340E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.95990054E-04 sigma(3 2)= -5.11943578E-11
sigma(2 2)= 2.22890122E-03 sigma(3 1)= -2.29873454E-13
sigma(3 3)= 2.22890118E-03 sigma(2 1)= -3.61172145E-12
-Cartesian components of stress tensor (GPa) [Pressure= -5.3485E+01 GPa]
- sigma(1 1)= 2.93030341E+01 sigma(3 2)= -1.50618975E-06
- sigma(2 2)= 6.55765269E+01 sigma(3 1)= -6.76310936E-09
- sigma(3 3)= 6.55765258E+01 sigma(2 1)= -1.06260496E-07
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN) - CELL # 2/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 1, image: 2, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2822649981871 -1.282E+00 1.989E-04 1.058E-01 1.207E-01 1.207E-01
ETOT 2 -1.2819077873356 3.572E-04 1.294E-08 1.203E-02 3.140E-03 1.238E-01
ETOT 3 -1.2818255557923 8.223E-05 1.340E-05 5.622E-05 1.621E-03 1.254E-01
ETOT 4 -1.2818277553080 -2.200E-06 2.213E-08 5.718E-06 8.847E-04 1.263E-01
ETOT 5 -1.2818278560865 -1.008E-07 6.782E-09 3.940E-07 7.941E-05 1.262E-01
ETOT 6 -1.2818278696808 -1.359E-08 4.009E-10 6.426E-08 1.211E-05 1.262E-01
ETOT 7 -1.2818278746580 -4.977E-09 1.301E-11 3.184E-09 1.246E-06 1.262E-01
ETOT 8 -1.2818278746568 1.173E-12 6.097E-12 4.514E-11 8.411E-07 1.262E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.95990054E-04 sigma(3 2)= -5.11943578E-11
sigma(2 2)= 2.22890122E-03 sigma(3 1)= -2.29873454E-13
sigma(3 3)= 2.22890118E-03 sigma(2 1)= -3.61172145E-12
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 8.411E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 1, image: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: 1.173E-12, res2: 4.514E-11, residm: 6.097E-12, diffor: 8.411E-07, }
etotal : -1.28182787E+00
entropy : 0.00000000E+00
fermie : -4.38473907E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.95990054E-04, -3.61172145E-12, -2.29873454E-13, ]
- [ -3.61172145E-12, 2.22890122E-03, -5.11943578E-11, ]
- [ -2.29873454E-13, -5.11943578E-11, 2.22890118E-03, ]
pressure_GPa: -5.3485E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 2.8346E-01, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -1.26209491E-01, -5.34253026E-10, -4.76434691E-10, ]
- [ 1.26209491E-01, 5.34253026E-10, 4.76434691E-10, ]
force_length_stats: {min: 1.26209491E-01, max: 1.26209491E-01, mean: 1.26209491E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.31046301
2 0.89924 0.33321312
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010874959859506
Compensation charge over fine fft grid = 0.010862578499939
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03759
Atom # 2
-0.03759
Augmentation waves occupancies Rhoij:
Atom # 1
1.07409
Atom # 2
1.07407
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 60.944E-13; max= 60.968E-13
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.283458919933 0.000000000000 0.000000000000
rms dE/dt= 3.6434E-01; max dE/dt= 6.3088E-01; dE/dt below (all hartree)
1 0.630877483032 -0.000000026328 0.000000006236
2 -0.631217429248 -0.000000031670 0.000000001471
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.75000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.12620949122804 -0.00000000053425 -0.00000000047643
2 0.12620949122804 0.00000000053425 0.00000000047643
frms,max,avg= 7.2867084E-02 1.2620949E-01 3.399E-05 5.800E-09 -7.707E-10 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.48995243338689 -0.00000002747239 -0.00000002449925
2 6.48995243338689 0.00000002747239 0.00000002449925
frms,max,avg= 3.7469758E+00 6.4899524E+00 1.748E-03 2.982E-07 -3.963E-08 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43847 Average Vxc (hartree)= -0.26275
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43847 0.23075
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 1, image: 2, }
comment : Components of total free energy in Hartree
kinetic : 5.56075105578985E-01
hartree : 1.95846789328636E-01
xc : -5.73879820394429E-01
Ewald energy : -3.91592085355655E-01
psp_core : 6.17233244879084E-03
local_psp : -1.01083197264131E+00
spherical_terms : -6.36212857051166E-02
total_energy : -1.28183093674010E+00
total_energy_eV : -3.48803936632581E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, timimage: 1, image: 2, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.76947814963937E-01
Ewald energy : -3.91592085355655E-01
psp_core : 6.17233244879084E-03
xc_dc : -2.10093663822085E-02
spherical_terms : 1.54905959621726E-03
total_energy_dc : -1.28182787465679E+00
total_energy_dc_eV : -3.48803103397340E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.95990054E-04 sigma(3 2)= -5.11943578E-11
sigma(2 2)= 2.22890122E-03 sigma(3 1)= -2.29873454E-13
sigma(3 3)= 2.22890118E-03 sigma(2 1)= -3.61172145E-12
-Cartesian components of stress tensor (GPa) [Pressure= -5.3485E+01 GPa]
- sigma(1 1)= 2.93030341E+01 sigma(3 2)= -1.50618975E-06
- sigma(2 2)= 6.55765269E+01 sigma(3 1)= -6.76310936E-09
- sigma(3 3)= 6.55765258E+01 sigma(2 1)= -1.06260496E-07
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN) - CELL # 3/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 1, image: 3, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2822649981871 -1.282E+00 1.989E-04 1.058E-01 1.207E-01 1.207E-01
ETOT 2 -1.2819077873356 3.572E-04 1.294E-08 1.203E-02 3.140E-03 1.238E-01
ETOT 3 -1.2818255557923 8.223E-05 1.340E-05 5.622E-05 1.621E-03 1.254E-01
ETOT 4 -1.2818277553080 -2.200E-06 2.213E-08 5.718E-06 8.847E-04 1.263E-01
ETOT 5 -1.2818278560865 -1.008E-07 6.782E-09 3.940E-07 7.941E-05 1.262E-01
ETOT 6 -1.2818278696808 -1.359E-08 4.009E-10 6.426E-08 1.211E-05 1.262E-01
ETOT 7 -1.2818278746580 -4.977E-09 1.301E-11 3.184E-09 1.246E-06 1.262E-01
ETOT 8 -1.2818278746568 1.173E-12 6.097E-12 4.514E-11 8.411E-07 1.262E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.95990054E-04 sigma(3 2)= -5.11943578E-11
sigma(2 2)= 2.22890122E-03 sigma(3 1)= -2.29873454E-13
sigma(3 3)= 2.22890118E-03 sigma(2 1)= -3.61172145E-12
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 8.411E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 1, image: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: 1.173E-12, res2: 4.514E-11, residm: 6.097E-12, diffor: 8.411E-07, }
etotal : -1.28182787E+00
entropy : 0.00000000E+00
fermie : -4.38473907E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.95990054E-04, -3.61172145E-12, -2.29873454E-13, ]
- [ -3.61172145E-12, 2.22890122E-03, -5.11943578E-11, ]
- [ -2.29873454E-13, -5.11943578E-11, 2.22890118E-03, ]
pressure_GPa: -5.3485E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 2.8346E-01, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -1.26209491E-01, -5.34253026E-10, -4.76434691E-10, ]
- [ 1.26209491E-01, 5.34253026E-10, 4.76434691E-10, ]
force_length_stats: {min: 1.26209491E-01, max: 1.26209491E-01, mean: 1.26209491E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.31046301
2 0.89924 0.33321312
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010874959859506
Compensation charge over fine fft grid = 0.010862578499939
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03759
Atom # 2
-0.03759
Augmentation waves occupancies Rhoij:
Atom # 1
1.07409
Atom # 2
1.07407
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 60.944E-13; max= 60.968E-13
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.283458919933 0.000000000000 0.000000000000
rms dE/dt= 3.6434E-01; max dE/dt= 6.3088E-01; dE/dt below (all hartree)
1 0.630877483032 -0.000000026328 0.000000006236
2 -0.631217429248 -0.000000031670 0.000000001471
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.75000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.12620949122804 -0.00000000053425 -0.00000000047643
2 0.12620949122804 0.00000000053425 0.00000000047643
frms,max,avg= 7.2867084E-02 1.2620949E-01 3.399E-05 5.800E-09 -7.707E-10 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.48995243338689 -0.00000002747239 -0.00000002449925
2 6.48995243338689 0.00000002747239 0.00000002449925
frms,max,avg= 3.7469758E+00 6.4899524E+00 1.748E-03 2.982E-07 -3.963E-08 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43847 Average Vxc (hartree)= -0.26275
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43847 0.23075
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 1, image: 3, }
comment : Components of total free energy in Hartree
kinetic : 5.56075105578985E-01
hartree : 1.95846789328636E-01
xc : -5.73879820394429E-01
Ewald energy : -3.91592085355655E-01
psp_core : 6.17233244879084E-03
local_psp : -1.01083197264131E+00
spherical_terms : -6.36212857051166E-02
total_energy : -1.28183093674010E+00
total_energy_eV : -3.48803936632581E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, timimage: 1, image: 3, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.76947814963937E-01
Ewald energy : -3.91592085355655E-01
psp_core : 6.17233244879084E-03
xc_dc : -2.10093663822085E-02
spherical_terms : 1.54905959621726E-03
total_energy_dc : -1.28182787465679E+00
total_energy_dc_eV : -3.48803103397340E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.95990054E-04 sigma(3 2)= -5.11943578E-11
sigma(2 2)= 2.22890122E-03 sigma(3 1)= -2.29873454E-13
sigma(3 3)= 2.22890118E-03 sigma(2 1)= -3.61172145E-12
-Cartesian components of stress tensor (GPa) [Pressure= -5.3485E+01 GPa]
- sigma(1 1)= 2.93030341E+01 sigma(3 2)= -1.50618975E-06
- sigma(2 2)= 6.55765269E+01 sigma(3 1)= -6.76310936E-09
- sigma(3 3)= 6.55765258E+01 sigma(2 1)= -1.06260496E-07
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN) - CELL # 4/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 1, image: 4, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2822649981871 -1.282E+00 1.989E-04 1.058E-01 1.207E-01 1.207E-01
ETOT 2 -1.2819077873356 3.572E-04 1.294E-08 1.203E-02 3.140E-03 1.238E-01
ETOT 3 -1.2818255557923 8.223E-05 1.340E-05 5.622E-05 1.621E-03 1.254E-01
ETOT 4 -1.2818277553080 -2.200E-06 2.213E-08 5.718E-06 8.847E-04 1.263E-01
ETOT 5 -1.2818278560865 -1.008E-07 6.782E-09 3.940E-07 7.941E-05 1.262E-01
ETOT 6 -1.2818278696808 -1.359E-08 4.009E-10 6.426E-08 1.211E-05 1.262E-01
ETOT 7 -1.2818278746580 -4.977E-09 1.301E-11 3.184E-09 1.246E-06 1.262E-01
ETOT 8 -1.2818278746568 1.173E-12 6.097E-12 4.514E-11 8.411E-07 1.262E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.95990054E-04 sigma(3 2)= -5.11943578E-11
sigma(2 2)= 2.22890122E-03 sigma(3 1)= -2.29873454E-13
sigma(3 3)= 2.22890118E-03 sigma(2 1)= -3.61172145E-12
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 8.411E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 1, image: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: 1.173E-12, res2: 4.514E-11, residm: 6.097E-12, diffor: 8.411E-07, }
etotal : -1.28182787E+00
entropy : 0.00000000E+00
fermie : -4.38473907E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.95990054E-04, -3.61172145E-12, -2.29873454E-13, ]
- [ -3.61172145E-12, 2.22890122E-03, -5.11943578E-11, ]
- [ -2.29873454E-13, -5.11943578E-11, 2.22890118E-03, ]
pressure_GPa: -5.3485E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 2.8346E-01, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -1.26209491E-01, -5.34253026E-10, -4.76434691E-10, ]
- [ 1.26209491E-01, 5.34253026E-10, 4.76434691E-10, ]
force_length_stats: {min: 1.26209491E-01, max: 1.26209491E-01, mean: 1.26209491E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.31046301
2 0.89924 0.33321312
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010874959859506
Compensation charge over fine fft grid = 0.010862578499939
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03759
Atom # 2
-0.03759
Augmentation waves occupancies Rhoij:
Atom # 1
1.07409
Atom # 2
1.07407
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 60.944E-13; max= 60.968E-13
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.283458919933 0.000000000000 0.000000000000
rms dE/dt= 3.6434E-01; max dE/dt= 6.3088E-01; dE/dt below (all hartree)
1 0.630877483032 -0.000000026328 0.000000006236
2 -0.631217429248 -0.000000031670 0.000000001471
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.75000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.12620949122804 -0.00000000053425 -0.00000000047643
2 0.12620949122804 0.00000000053425 0.00000000047643
frms,max,avg= 7.2867084E-02 1.2620949E-01 3.399E-05 5.800E-09 -7.707E-10 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.48995243338689 -0.00000002747239 -0.00000002449925
2 6.48995243338689 0.00000002747239 0.00000002449925
frms,max,avg= 3.7469758E+00 6.4899524E+00 1.748E-03 2.982E-07 -3.963E-08 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43847 Average Vxc (hartree)= -0.26275
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43847 0.23075
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 1, image: 4, }
comment : Components of total free energy in Hartree
kinetic : 5.56075105578985E-01
hartree : 1.95846789328636E-01
xc : -5.73879820394429E-01
Ewald energy : -3.91592085355655E-01
psp_core : 6.17233244879084E-03
local_psp : -1.01083197264131E+00
spherical_terms : -6.36212857051166E-02
total_energy : -1.28183093674010E+00
total_energy_eV : -3.48803936632581E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, timimage: 1, image: 4, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.76947814963937E-01
Ewald energy : -3.91592085355655E-01
psp_core : 6.17233244879084E-03
xc_dc : -2.10093663822085E-02
spherical_terms : 1.54905959621726E-03
total_energy_dc : -1.28182787465679E+00
total_energy_dc_eV : -3.48803103397340E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.95990054E-04 sigma(3 2)= -5.11943578E-11
sigma(2 2)= 2.22890122E-03 sigma(3 1)= -2.29873454E-13
sigma(3 3)= 2.22890118E-03 sigma(2 1)= -3.61172145E-12
-Cartesian components of stress tensor (GPa) [Pressure= -5.3485E+01 GPa]
- sigma(1 1)= 2.93030341E+01 sigma(3 2)= -1.50618975E-06
- sigma(2 2)= 6.55765269E+01 sigma(3 1)= -6.76310936E-09
- sigma(3 3)= 6.55765258E+01 sigma(2 1)= -1.06260496E-07
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN) - CELL # 5/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 1, image: 5, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2822649981871 -1.282E+00 1.989E-04 1.058E-01 1.207E-01 1.207E-01
ETOT 2 -1.2819077873356 3.572E-04 1.294E-08 1.203E-02 3.140E-03 1.238E-01
ETOT 3 -1.2818255557923 8.223E-05 1.340E-05 5.622E-05 1.621E-03 1.254E-01
ETOT 4 -1.2818277553080 -2.200E-06 2.213E-08 5.718E-06 8.847E-04 1.263E-01
ETOT 5 -1.2818278560865 -1.008E-07 6.782E-09 3.940E-07 7.941E-05 1.262E-01
ETOT 6 -1.2818278696808 -1.359E-08 4.009E-10 6.426E-08 1.211E-05 1.262E-01
ETOT 7 -1.2818278746580 -4.977E-09 1.301E-11 3.184E-09 1.246E-06 1.262E-01
ETOT 8 -1.2818278746568 1.173E-12 6.097E-12 4.514E-11 8.411E-07 1.262E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.95990054E-04 sigma(3 2)= -5.11943578E-11
sigma(2 2)= 2.22890122E-03 sigma(3 1)= -2.29873454E-13
sigma(3 3)= 2.22890118E-03 sigma(2 1)= -3.61172145E-12
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 8.411E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 1, image: 5, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: 1.173E-12, res2: 4.514E-11, residm: 6.097E-12, diffor: 8.411E-07, }
etotal : -1.28182787E+00
entropy : 0.00000000E+00
fermie : -4.38473907E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.95990054E-04, -3.61172145E-12, -2.29873454E-13, ]
- [ -3.61172145E-12, 2.22890122E-03, -5.11943578E-11, ]
- [ -2.29873454E-13, -5.11943578E-11, 2.22890118E-03, ]
pressure_GPa: -5.3485E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 2.8346E-01, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -1.26209491E-01, -5.34253026E-10, -4.76434691E-10, ]
- [ 1.26209491E-01, 5.34253026E-10, 4.76434691E-10, ]
force_length_stats: {min: 1.26209491E-01, max: 1.26209491E-01, mean: 1.26209491E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.31046301
2 0.89924 0.33321312
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010874959859506
Compensation charge over fine fft grid = 0.010862578499939
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03759
Atom # 2
-0.03759
Augmentation waves occupancies Rhoij:
Atom # 1
1.07409
Atom # 2
1.07407
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 60.944E-13; max= 60.968E-13
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.283458919933 0.000000000000 0.000000000000
rms dE/dt= 3.6434E-01; max dE/dt= 6.3088E-01; dE/dt below (all hartree)
1 0.630877483032 -0.000000026328 0.000000006236
2 -0.631217429248 -0.000000031670 0.000000001471
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.75000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.12620949122804 -0.00000000053425 -0.00000000047643
2 0.12620949122804 0.00000000053425 0.00000000047643
frms,max,avg= 7.2867084E-02 1.2620949E-01 3.399E-05 5.800E-09 -7.707E-10 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.48995243338689 -0.00000002747239 -0.00000002449925
2 6.48995243338689 0.00000002747239 0.00000002449925
frms,max,avg= 3.7469758E+00 6.4899524E+00 1.748E-03 2.982E-07 -3.963E-08 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43847 Average Vxc (hartree)= -0.26275
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43847 0.23075
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 1, image: 5, }
comment : Components of total free energy in Hartree
kinetic : 5.56075105578985E-01
hartree : 1.95846789328636E-01
xc : -5.73879820394429E-01
Ewald energy : -3.91592085355655E-01
psp_core : 6.17233244879084E-03
local_psp : -1.01083197264131E+00
spherical_terms : -6.36212857051166E-02
total_energy : -1.28183093674010E+00
total_energy_eV : -3.48803936632581E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, timimage: 1, image: 5, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.76947814963937E-01
Ewald energy : -3.91592085355655E-01
psp_core : 6.17233244879084E-03
xc_dc : -2.10093663822085E-02
spherical_terms : 1.54905959621726E-03
total_energy_dc : -1.28182787465679E+00
total_energy_dc_eV : -3.48803103397340E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.95990054E-04 sigma(3 2)= -5.11943578E-11
sigma(2 2)= 2.22890122E-03 sigma(3 1)= -2.29873454E-13
sigma(3 3)= 2.22890118E-03 sigma(2 1)= -3.61172145E-12
-Cartesian components of stress tensor (GPa) [Pressure= -5.3485E+01 GPa]
- sigma(1 1)= 2.93030341E+01 sigma(3 2)= -1.50618975E-06
- sigma(2 2)= 6.55765269E+01 sigma(3 1)= -6.76310936E-09
- sigma(3 3)= 6.55765258E+01 sigma(2 1)= -1.06260496E-07
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN) - CELL # 6/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 1, image: 6, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2822649981871 -1.282E+00 1.989E-04 1.058E-01 1.207E-01 1.207E-01
ETOT 2 -1.2819077873356 3.572E-04 1.294E-08 1.203E-02 3.140E-03 1.238E-01
ETOT 3 -1.2818255557923 8.223E-05 1.340E-05 5.622E-05 1.621E-03 1.254E-01
ETOT 4 -1.2818277553080 -2.200E-06 2.213E-08 5.718E-06 8.847E-04 1.263E-01
ETOT 5 -1.2818278560865 -1.008E-07 6.782E-09 3.940E-07 7.941E-05 1.262E-01
ETOT 6 -1.2818278696808 -1.359E-08 4.009E-10 6.426E-08 1.211E-05 1.262E-01
ETOT 7 -1.2818278746580 -4.977E-09 1.301E-11 3.184E-09 1.246E-06 1.262E-01
ETOT 8 -1.2818278746568 1.173E-12 6.097E-12 4.514E-11 8.411E-07 1.262E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.95990054E-04 sigma(3 2)= -5.11943578E-11
sigma(2 2)= 2.22890122E-03 sigma(3 1)= -2.29873454E-13
sigma(3 3)= 2.22890118E-03 sigma(2 1)= -3.61172145E-12
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 8.411E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 1, image: 6, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: 1.173E-12, res2: 4.514E-11, residm: 6.097E-12, diffor: 8.411E-07, }
etotal : -1.28182787E+00
entropy : 0.00000000E+00
fermie : -4.38473907E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.95990054E-04, -3.61172145E-12, -2.29873454E-13, ]
- [ -3.61172145E-12, 2.22890122E-03, -5.11943578E-11, ]
- [ -2.29873454E-13, -5.11943578E-11, 2.22890118E-03, ]
pressure_GPa: -5.3485E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 2.8346E-01, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -1.26209491E-01, -5.34253026E-10, -4.76434691E-10, ]
- [ 1.26209491E-01, 5.34253026E-10, 4.76434691E-10, ]
force_length_stats: {min: 1.26209491E-01, max: 1.26209491E-01, mean: 1.26209491E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.31046301
2 0.89924 0.33321312
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010874959859506
Compensation charge over fine fft grid = 0.010862578499939
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03759
Atom # 2
-0.03759
Augmentation waves occupancies Rhoij:
Atom # 1
1.07409
Atom # 2
1.07407
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 60.944E-13; max= 60.968E-13
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.283458919933 0.000000000000 0.000000000000
rms dE/dt= 3.6434E-01; max dE/dt= 6.3088E-01; dE/dt below (all hartree)
1 0.630877483032 -0.000000026328 0.000000006236
2 -0.631217429248 -0.000000031670 0.000000001471
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.75000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.12620949122804 -0.00000000053425 -0.00000000047643
2 0.12620949122804 0.00000000053425 0.00000000047643
frms,max,avg= 7.2867084E-02 1.2620949E-01 3.399E-05 5.800E-09 -7.707E-10 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.48995243338689 -0.00000002747239 -0.00000002449925
2 6.48995243338689 0.00000002747239 0.00000002449925
frms,max,avg= 3.7469758E+00 6.4899524E+00 1.748E-03 2.982E-07 -3.963E-08 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43847 Average Vxc (hartree)= -0.26275
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43847 0.23075
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 1, image: 6, }
comment : Components of total free energy in Hartree
kinetic : 5.56075105578985E-01
hartree : 1.95846789328636E-01
xc : -5.73879820394429E-01
Ewald energy : -3.91592085355655E-01
psp_core : 6.17233244879084E-03
local_psp : -1.01083197264131E+00
spherical_terms : -6.36212857051166E-02
total_energy : -1.28183093674010E+00
total_energy_eV : -3.48803936632581E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, timimage: 1, image: 6, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.76947814963937E-01
Ewald energy : -3.91592085355655E-01
psp_core : 6.17233244879084E-03
xc_dc : -2.10093663822085E-02
spherical_terms : 1.54905959621726E-03
total_energy_dc : -1.28182787465679E+00
total_energy_dc_eV : -3.48803103397340E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.95990054E-04 sigma(3 2)= -5.11943578E-11
sigma(2 2)= 2.22890122E-03 sigma(3 1)= -2.29873454E-13
sigma(3 3)= 2.22890118E-03 sigma(2 1)= -3.61172145E-12
-Cartesian components of stress tensor (GPa) [Pressure= -5.3485E+01 GPa]
- sigma(1 1)= 2.93030341E+01 sigma(3 2)= -1.50618975E-06
- sigma(2 2)= 6.55765269E+01 sigma(3 1)= -6.76310936E-09
- sigma(3 3)= 6.55765258E+01 sigma(2 1)= -1.06260496E-07
------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN):
Moving images of the cell...
This is a PIMD calculation from scratch
In the initial configuration, the temperature is 600.00000 K
At PIMD time step 1, the temperature is 598.08632 K
Energy:
Internal energy (PRIMITIVE estimator) = -1.264727071 Ha
Internal energy (VIRIAL estimator) = -1.278977741 Ha
Stress tensor from PRIMITIVE estimator (Ha/Bohr^3):
0.000904786 -0.000000000 -0.000000000
-0.000000000 0.002137697 -0.000000000
-0.000000000 -0.000000000 0.002137697
Pressure (primitive estimator) = -50.802040056 GPa
Center of mass, in cartes. coordinates :
0.7086472998 0.0000000000 0.0000000000
Center of mass, in reduced coordinates :
0.1417294600 0.0000000000 0.0000000000
Atomic positions:
xred
0.0000000000 0.0000000000 0.0000000000
0.2834589199 0.0000000000 0.0000000000
xred_2img
0.0000000000 0.0000000000 0.0000000000
0.2834589199 0.0000000000 0.0000000000
xred_3img
0.0000000000 0.0000000000 0.0000000000
0.2834589199 0.0000000000 0.0000000000
xred_4img
0.0000000000 0.0000000000 0.0000000000
0.2834589199 0.0000000000 0.0000000000
xred_5img
0.0000000000 0.0000000000 0.0000000000
0.2834589199 0.0000000000 0.0000000000
xred_6img
0.0000000000 0.0000000000 0.0000000000
0.2834589199 0.0000000000 0.0000000000
Velocities:
vel
-0.0000883350 -0.0001743431 0.0001966555
0.0005771188 0.0001950870 0.0008406281
vel_2img
0.0011360813 0.0005187525 0.0001617264
-0.0002376986 0.0011671798 0.0000118503
vel_3img
0.0003156883 -0.0021715008 0.0000557419
-0.0002847936 -0.0020649174 -0.0008023886
vel_4img
-0.0001225749 0.0028309415 0.0006727362
-0.0000621954 0.0000087021 0.0008167750
vel_5img
-0.0007306657 0.0010628789 0.0005400790
-0.0006599532 0.0007545151 -0.0007648644
vel_6img
-0.0008352171 -0.0002092596 -0.0002630921
0.0009925451 -0.0019180361 -0.0014658474
================================================================================
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN) - TIME STEP 2
================================================================================
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN) - CELL # 1/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 2, image: 1, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2822279499500 -1.282E+00 1.944E-04 5.746E-05 1.265E-01 1.265E-01
ETOT 2 -1.2822461325842 -1.818E-05 9.235E-10 1.738E-05 1.791E-03 1.247E-01
ETOT 3 -1.2822461132268 1.936E-08 4.508E-09 5.544E-06 3.794E-05 1.247E-01
ETOT 4 -1.2822461334816 -2.025E-08 5.768E-09 4.413E-08 5.755E-05 1.248E-01
ETOT 5 -1.2822461367181 -3.237E-09 9.755E-12 2.026E-09 1.565E-05 1.248E-01
ETOT 6 -1.2822461367838 -6.572E-11 3.502E-12 1.473E-10 1.709E-06 1.248E-01
ETOT 7 -1.2822461367882 -4.402E-12 1.078E-13 1.713E-11 2.189E-07 1.248E-01
ETOT 8 -1.2822461367891 -9.190E-13 1.377E-14 6.657E-13 1.268E-07 1.248E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.01239216E-03 sigma(3 2)= -5.68641594E-09
sigma(2 2)= 2.22868965E-03 sigma(3 1)= -3.88788266E-06
sigma(3 3)= 2.22868496E-03 sigma(2 1)= -2.22562437E-06
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 1.268E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 2, image: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -9.190E-13, res2: 6.657E-13, residm: 1.377E-14, diffor: 1.268E-07, }
etotal : -1.28224614E+00
entropy : 0.00000000E+00
fermie : -4.38224023E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.01239216E-03, -2.22562437E-06, -3.88788266E-06, ]
- [ -2.22562437E-06, 2.22868965E-03, -5.68641594E-09, ]
- [ -3.88788266E-06, -5.68641594E-09, 2.22868496E-03, ]
pressure_GPa: -5.3642E+01
xred :
- [ -8.8335E-05, -1.7434E-04, 1.9666E-04, H]
- [ 2.8404E-01, 1.9509E-04, 8.4063E-04, H]
cartesian_forces: # hartree/bohr
- [ -1.24790777E-01, -1.60222721E-04, -2.79730546E-04, ]
- [ 1.24790777E-01, 1.60222721E-04, 2.79730546E-04, ]
force_length_stats: {min: 1.24791193E-01, max: 1.24791193E-01, mean: 1.24791193E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.30972362
2 0.89924 0.33284463
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010844455128946
Compensation charge over fine fft grid = 0.010832354719753
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03759
Atom # 2
-0.03758
Augmentation waves occupancies Rhoij:
Atom # 1
1.07108
Atom # 2
1.07106
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 13.615E-15; max= 13.772E-15
reduced coordinates (array xred) for 2 atoms
-0.000088334966 -0.000174343127 0.000196655469
0.284036038732 0.000195087017 0.000840628113
rms dE/dt= 3.6024E-01; max dE/dt= 6.2377E-01; dE/dt below (all hartree)
1 0.623772839550 0.000800094850 0.001387561236
2 -0.624134925598 -0.000802132364 -0.001409744228
cartesian coordinates (angstrom) at end:
1 -0.00023372425235 -0.00046129204514 0.00052032796173
2 0.75152699057505 0.00051617801445 0.00222420619184
cartesian forces (hartree/bohr) at end:
1 -0.12479077651479 -0.00016022272135 -0.00027973054639
2 0.12479077651479 0.00016022272135 0.00027973054639
frms,max,avg= 7.2048229E-02 1.2479078E-01 3.621E-05 2.038E-07 2.218E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.41699919575042 -0.00823898290221 -0.01438432183317
2 6.41699919575042 0.00823898290221 0.01438432183317
frms,max,avg= 3.7048686E+00 6.4169992E+00 1.862E-03 1.048E-05 1.141E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43822 Average Vxc (hartree)= -0.26283
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43822 0.23119
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 2, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 5.54531915060830E-01
hartree : 1.95189271067686E-01
xc : -5.73521838369820E-01
Ewald energy : -3.93049467488258E-01
psp_core : 6.17233244879084E-03
local_psp : -1.00813012547139E+00
spherical_terms : -6.34384868784212E-02
total_energy : -1.28224639963059E+00
total_energy_eV : -3.48916989834509E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, timimage: 2, image: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.76448046898441E-01
Ewald energy : -3.93049467488258E-01
psp_core : 6.17233244879084E-03
xc_dc : -2.04651723204425E-02
spherical_terms : 1.54421746923417E-03
total_energy_dc : -1.28224613678912E+00
total_energy_dc_eV : -3.48916918311707E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.01239216E-03 sigma(3 2)= -5.68641594E-09
sigma(2 2)= 2.22868965E-03 sigma(3 1)= -3.88788266E-06
sigma(3 3)= 2.22868496E-03 sigma(2 1)= -2.22562437E-06
-Cartesian components of stress tensor (GPa) [Pressure= -5.3642E+01 GPa]
- sigma(1 1)= 2.97856007E+01 sigma(3 2)= -1.67300105E-04
- sigma(2 2)= 6.55703022E+01 sigma(3 1)= -1.14385438E-01
- sigma(3 3)= 6.55701644E+01 sigma(2 1)= -6.54801185E-02
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN) - CELL # 2/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 2, image: 2, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2809336907383 -1.281E+00 1.899E-04 3.366E-05 1.307E-01 1.307E-01
ETOT 2 -1.2809519488086 -1.826E-05 1.019E-09 4.104E-05 1.671E-03 1.290E-01
ETOT 3 -1.2809517125492 2.363E-07 5.008E-09 2.234E-05 3.061E-05 1.290E-01
ETOT 4 -1.2809514221301 2.904E-07 3.641E-08 6.634E-08 1.033E-04 1.291E-01
ETOT 5 -1.2809514300509 -7.921E-09 1.746E-11 1.759E-08 4.190E-05 1.292E-01
ETOT 6 -1.2809514304459 -3.950E-10 4.639E-11 7.427E-09 3.504E-06 1.292E-01
ETOT 7 -1.2809514303366 1.093E-10 1.058E-11 1.480E-10 7.194E-07 1.292E-01
ETOT 8 -1.2809514303400 -3.432E-12 2.553E-13 8.339E-12 5.464E-07 1.292E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.61820130E-04 sigma(3 2)= 2.15265732E-09
sigma(2 2)= 2.22934108E-03 sigma(3 1)= 9.32565697E-07
sigma(3 3)= 2.22934861E-03 sigma(2 1)= -4.05608196E-06
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 5.464E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 2, image: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -3.432E-12, res2: 8.339E-12, residm: 2.553E-13, diffor: 5.464E-07, }
etotal : -1.28095143E+00
entropy : 0.00000000E+00
fermie : -4.38991724E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.61820130E-04, -4.05608196E-06, 9.32565697E-07, ]
- [ -4.05608196E-06, 2.22934108E-03, 2.15265732E-09, ]
- [ 9.32565697E-07, 2.15265732E-09, 2.22934861E-03, ]
pressure_GPa: -5.3159E+01
xred :
- [ 1.1361E-03, 5.1875E-04, 1.6173E-04, H]
- [ 2.8322E-01, 1.1672E-03, 1.1850E-05, H]
cartesian_forces: # hartree/bohr
- [ -1.29187416E-01, -2.94106840E-04, 6.77141973E-05, ]
- [ 1.29187416E-01, 2.94106840E-04, -6.77141973E-05, ]
force_length_stats: {min: 1.29187769E-01, max: 1.29187769E-01, mean: 1.29187769E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.31108642
2 0.89924 0.33484481
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010938108910224
Compensation charge over fine fft grid = 0.010925683663745
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03760
Atom # 2
-0.03759
Augmentation waves occupancies Rhoij:
Atom # 1
1.08033
Atom # 2
1.08031
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 23.980E-14; max= 25.532E-14
reduced coordinates (array xred) for 2 atoms
0.001136081314 0.000518752516 0.000161726420
0.283221221284 0.001167179785 0.000011850288
rms dE/dt= 3.7293E-01; max dE/dt= 6.4577E-01; dE/dt below (all hartree)
1 0.645768279388 0.001453133149 -0.000339836449
2 -0.646105880842 -0.001487935256 0.000337305524
cartesian coordinates (angstrom) at end:
1 0.00300594169256 0.00137256004179 0.00042790967867
2 0.74937107646230 0.00308822470195 0.00003135451287
cartesian forces (hartree/bohr) at end:
1 -0.12918741602298 -0.00029410684046 0.00006771419730
2 0.12918741602298 0.00029410684046 -0.00006771419730
frms,max,avg= 7.4586593E-02 1.2918742E-01 3.376E-05 3.480E-06 2.531E-07 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.64308347037394 -0.01512358053564 0.00348200373256
2 6.64308347037394 0.01512358053564 -0.00348200373256
frms,max,avg= 3.8353965E+00 6.6430835E+00 1.736E-03 1.790E-04 1.301E-05 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43899 Average Vxc (hartree)= -0.26259
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43899 0.22986
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 2, image: 2, }
comment : Components of total free energy in Hartree
kinetic : 5.59273185913961E-01
hartree : 1.97207957500665E-01
xc : -5.74620137295678E-01
Ewald energy : -3.88563220884253E-01
psp_core : 6.17233244879084E-03
local_psp : -1.01642295601993E+00
spherical_terms : -6.39997479093672E-02
total_energy : -1.28095258624581E+00
total_energy_eV : -3.48564925307946E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, timimage: 2, image: 2, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.77983448195061E-01
Ewald energy : -3.88563220884253E-01
psp_core : 6.17233244879084E-03
xc_dc : -2.21361751523012E-02
spherical_terms : 1.55908144277819E-03
total_energy_dc : -1.28095143034005E+00
total_energy_dc_eV : -3.48564610769991E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.61820130E-04 sigma(3 2)= 2.15265732E-09
sigma(2 2)= 2.22934108E-03 sigma(3 1)= 9.32565697E-07
sigma(3 3)= 2.22934861E-03 sigma(2 1)= -4.05608196E-06
-Cartesian components of stress tensor (GPa) [Pressure= -5.3159E+01 GPa]
- sigma(1 1)= 2.82977204E+01 sigma(3 2)= 6.33333542E-05
- sigma(2 2)= 6.55894679E+01 sigma(3 1)= 2.74370254E-02
- sigma(3 3)= 6.55896897E+01 sigma(2 1)= -1.19334031E-01
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN) - CELL # 3/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 2, image: 3, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2814299871495 -1.281E+00 1.759E-04 5.827E-05 1.289E-01 1.289E-01
ETOT 2 -1.2814480774799 -1.809E-05 9.463E-10 4.020E-05 1.560E-03 1.273E-01
ETOT 3 -1.2814479725295 1.050E-07 1.212E-08 1.344E-05 5.165E-05 1.274E-01
ETOT 4 -1.2814479235337 4.900E-08 2.074E-08 7.029E-08 1.011E-04 1.275E-01
ETOT 5 -1.2814479288779 -5.344E-09 1.744E-11 2.010E-08 2.581E-05 1.275E-01
ETOT 6 -1.2814479291049 -2.271E-10 3.624E-11 1.930E-09 3.582E-06 1.275E-01
ETOT 7 -1.2814479290868 1.817E-11 3.281E-12 9.872E-11 2.304E-07 1.275E-01
ETOT 8 -1.2814479290912 -4.452E-12 1.255E-13 7.998E-12 3.640E-07 1.275E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.81156421E-04 sigma(3 2)= -6.96045699E-11
sigma(2 2)= 2.22908142E-03 sigma(3 1)= 5.28574830E-06
sigma(3 3)= 2.22907737E-03 sigma(2 1)= -6.21426077E-07
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 3.640E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 2, image: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -4.452E-12, res2: 7.998E-12, residm: 1.255E-13, diffor: 3.640E-07, }
etotal : -1.28144793E+00
entropy : 0.00000000E+00
fermie : -4.38699428E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.81156421E-04, -6.21426077E-07, 5.28574830E-06, ]
- [ -6.21426077E-07, 2.22908142E-03, -6.96045699E-11, ]
- [ 5.28574830E-06, -6.96045699E-11, 2.22907737E-03, ]
pressure_GPa: -5.3343E+01
xred :
- [ 3.1569E-04, -2.1715E-03, 5.5742E-05, H]
- [ 2.8317E-01, -2.0649E-03, -8.0239E-04, H]
cartesian_forces: # hartree/bohr
- [ -1.27499048E-01, -4.55310618E-05, 3.82336683E-04, ]
- [ 1.27499048E-01, 4.55310618E-05, -3.82336683E-04, ]
force_length_stats: {min: 1.27499629E-01, max: 1.27499629E-01, mean: 1.27499629E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.31088232
2 0.89924 0.33373124
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010902413148456
Compensation charge over fine fft grid = 0.010890083735212
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03759
Atom # 2
-0.03759
Augmentation waves occupancies Rhoij:
Atom # 1
1.07680
Atom # 2
1.07678
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 12.126E-14; max= 12.550E-14
reduced coordinates (array xred) for 2 atoms
0.000315688291 -0.002171500800 0.000055741936
0.283174126348 -0.002064917372 -0.000802388569
rms dE/dt= 3.6806E-01; max dE/dt= 6.3733E-01; dE/dt below (all hartree)
1 0.637330260046 0.000267059213 -0.001902771671
2 -0.637660218701 -0.000188251405 0.001920595155
cartesian coordinates (angstrom) at end:
1 0.00083527524282 -0.00574554365956 0.00014748681129
2 0.74924646862923 -0.00546353605312 -0.00212302871539
cartesian forces (hartree/bohr) at end:
1 -0.12749904787474 -0.00004553106180 0.00038233668258
2 0.12749904787474 0.00004553106180 -0.00038233668258
frms,max,avg= 7.3611945E-02 1.2749905E-01 3.300E-05 -7.881E-06 -1.782E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.55626409676329 -0.00234130113702 0.01966054105224
2 6.55626409676329 0.00234130113702 -0.01966054105224
frms,max,avg= 3.7852781E+00 6.5562641E+00 1.697E-03 -4.052E-04 -9.165E-05 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43870 Average Vxc (hartree)= -0.26268
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43870 0.23036
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 2, image: 3, }
comment : Components of total free energy in Hartree
kinetic : 5.57467559247244E-01
hartree : 1.96439383184002E-01
xc : -5.74202183033087E-01
Ewald energy : -3.90274909772258E-01
psp_core : 6.17233244879084E-03
local_psp : -1.01326584122085E+00
spherical_terms : -6.37858104578188E-02
total_energy : -1.28144946960397E+00
total_energy_eV : -3.48700134145871E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, timimage: 2, image: 3, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.77398856060625E-01
Ewald energy : -3.90274909772258E-01
psp_core : 6.17233244879084E-03
xc_dc : -2.14999125213775E-02
spherical_terms : 1.55341681424653E-03
total_energy_dc : -1.28144792909122E+00
total_energy_dc_eV : -3.48699714951033E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.81156421E-04 sigma(3 2)= -6.96045699E-11
sigma(2 2)= 2.22908142E-03 sigma(3 1)= 5.28574830E-06
sigma(3 3)= 2.22907737E-03 sigma(2 1)= -6.21426077E-07
-Cartesian components of stress tensor (GPa) [Pressure= -5.3343E+01 GPa]
- sigma(1 1)= 2.88666137E+01 sigma(3 2)= -2.04783680E-06
- sigma(2 2)= 6.55818285E+01 sigma(3 1)= 1.55512058E-01
- sigma(3 3)= 6.55817095E+01 sigma(2 1)= -1.82829833E-02
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN) - CELL # 4/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 2, image: 4, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2818531548729 -1.282E+00 1.730E-04 5.795E-05 1.276E-01 1.276E-01
ETOT 2 -1.2818746098845 -2.146E-05 8.674E-10 3.563E-05 1.739E-03 1.259E-01
ETOT 3 -1.2818746755071 -6.562E-08 8.756E-09 1.202E-05 4.704E-05 1.259E-01
ETOT 4 -1.2818747180062 -4.250E-08 1.502E-08 6.123E-08 8.372E-05 1.260E-01
ETOT 5 -1.2818747227477 -4.742E-09 1.219E-11 1.631E-08 2.597E-05 1.260E-01
ETOT 6 -1.2818747228335 -8.571E-11 3.407E-11 1.090E-09 3.945E-06 1.260E-01
ETOT 7 -1.2818747228304 3.090E-12 1.161E-12 1.546E-10 4.492E-07 1.260E-01
ETOT 8 -1.2818747228324 -2.006E-12 2.743E-13 8.676E-12 4.279E-07 1.260E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.97971776E-04 sigma(3 2)= 7.09592490E-09
sigma(2 2)= 2.22874111E-03 sigma(3 1)= -8.88004816E-07
sigma(3 3)= 2.22886762E-03 sigma(2 1)= 1.71469475E-05
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 4.279E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 2, image: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -2.006E-12, res2: 8.676E-12, residm: 2.743E-13, diffor: 4.279E-07, }
etotal : -1.28187472E+00
entropy : 0.00000000E+00
fermie : -4.38445261E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.97971776E-04, 1.71469475E-05, -8.88004816E-07, ]
- [ 1.71469475E-05, 2.22874111E-03, 7.09592490E-09, ]
- [ -8.88004816E-07, 7.09592490E-09, 2.22886762E-03, ]
pressure_GPa: -5.3503E+01
xred :
- [ -1.2257E-04, 2.8309E-03, 6.7274E-04, H]
- [ 2.8340E-01, 8.7021E-06, 8.1677E-04, H]
cartesian_forces: # hartree/bohr
- [ -1.26043770E-01, 1.23768128E-03, -6.39069039E-05, ]
- [ 1.26043770E-01, -1.23768128E-03, 6.39069039E-05, ]
force_length_stats: {min: 1.26049863E-01, max: 1.26049863E-01, mean: 1.26049863E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.31046692
2 0.89924 0.33305096
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010871494619181
Compensation charge over fine fft grid = 0.010859207668011
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03759
Atom # 2
-0.03759
Augmentation waves occupancies Rhoij:
Atom # 1
1.07375
Atom # 2
1.07373
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 25.944E-14; max= 27.433E-14
reduced coordinates (array xred) for 2 atoms
-0.000122574948 0.002830941460 0.000672736163
0.283396724572 0.000008702144 0.000816774999
rms dE/dt= 3.6387E-01; max dE/dt= 6.3005E-01; dE/dt below (all hartree)
1 0.630051019334 -0.006208525123 0.000305301600
2 -0.630386678945 0.006168287725 -0.000333767439
cartesian coordinates (angstrom) at end:
1 -0.00032431934397 0.00749034849752 0.00177998322377
2 0.74983543816193 0.00002302488218 0.00216109356990
cartesian forces (hartree/bohr) at end:
1 -0.12604376982791 0.00123768128482 -0.00006390690391
2 0.12604376982791 -0.00123768128482 0.00006390690391
frms,max,avg= 7.2774922E-02 1.2604377E-01 3.357E-05 4.024E-06 2.847E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.48143069707715 0.06364412523976 -0.00328622485108
2 6.48143069707715 -0.06364412523976 0.00328622485108
frms,max,avg= 3.7422366E+00 6.4814307E+00 1.726E-03 2.069E-04 1.464E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43845 Average Vxc (hartree)= -0.26276
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43845 0.23080
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 2, image: 4, }
comment : Components of total free energy in Hartree
kinetic : 5.55901395901608E-01
hartree : 1.95772177170079E-01
xc : -5.73839215121693E-01
Ewald energy : -3.91757436158262E-01
psp_core : 6.17233244879084E-03
local_psp : -1.01052494039737E+00
spherical_terms : -6.36005196555382E-02
total_energy : -1.28187620581239E+00
total_energy_eV : -3.48816254973613E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, timimage: 2, image: 4, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.76890521274991E-01
Ewald energy : -3.91757436158262E-01
psp_core : 6.17233244879084E-03
xc_dc : -2.09476074256475E-02
spherical_terms : 1.54850957773023E-03
total_energy_dc : -1.28187472283238E+00
total_energy_dc_eV : -3.48815851434230E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.97971776E-04 sigma(3 2)= 7.09592490E-09
sigma(2 2)= 2.22874111E-03 sigma(3 1)= -8.88004816E-07
sigma(3 3)= 2.22886762E-03 sigma(2 1)= 1.71469475E-05
-Cartesian components of stress tensor (GPa) [Pressure= -5.3503E+01 GPa]
- sigma(1 1)= 2.93613384E+01 sigma(3 2)= 2.08769283E-04
- sigma(2 2)= 6.55718161E+01 sigma(3 1)= -2.61259993E-02
- sigma(3 3)= 6.55755383E+01 sigma(2 1)= 5.04480527E-01
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN) - CELL # 5/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 2, image: 5, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2818549575136 -1.282E+00 1.846E-04 3.119E-05 1.276E-01 1.276E-01
ETOT 2 -1.2818743488222 -1.939E-05 9.467E-10 2.917E-05 1.725E-03 1.259E-01
ETOT 3 -1.2818742788102 7.001E-08 5.137E-09 1.292E-05 3.677E-05 1.259E-01
ETOT 4 -1.2818742274416 5.137E-08 1.714E-08 7.049E-08 8.316E-05 1.260E-01
ETOT 5 -1.2818742330168 -5.575E-09 1.175E-11 1.221E-08 3.106E-05 1.260E-01
ETOT 6 -1.2818742332034 -1.866E-10 2.776E-11 1.813E-09 2.294E-06 1.260E-01
ETOT 7 -1.2818742331939 9.463E-12 1.914E-12 1.697E-10 4.530E-07 1.260E-01
ETOT 8 -1.2818742331952 -1.321E-12 3.155E-13 8.963E-12 6.259E-07 1.260E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.97902342E-04 sigma(3 2)= -9.32456847E-09
sigma(2 2)= 2.22888372E-03 sigma(3 1)= 7.94066932E-06
sigma(3 3)= 2.22886066E-03 sigma(2 1)= 1.86319309E-06
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 6.259E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 2, image: 5, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -1.321E-12, res2: 8.963E-12, residm: 3.155E-13, diffor: 6.259E-07, }
etotal : -1.28187423E+00
entropy : 0.00000000E+00
fermie : -4.38446085E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.97902342E-04, 1.86319309E-06, 7.94066932E-06, ]
- [ 1.86319309E-06, 2.22888372E-03, -9.32456847E-09, ]
- [ 7.94066932E-06, -9.32456847E-09, 2.22886066E-03, ]
pressure_GPa: -5.3504E+01
xred :
- [ -7.3067E-04, 1.0629E-03, 5.4008E-04, H]
- [ 2.8280E-01, 7.5452E-04, -7.6486E-04, H]
cartesian_forces: # hartree/bohr
- [ -1.26047779E-01, 1.34589787E-04, 5.72995925E-04, ]
- [ 1.26047779E-01, -1.34589787E-04, -5.72995925E-04, ]
force_length_stats: {min: 1.26049154E-01, max: 1.26049154E-01, mean: 1.26049154E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.31105182
2 0.89924 0.33250066
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010871522157724
Compensation charge over fine fft grid = 0.010859067928960
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03759
Atom # 2
-0.03759
Augmentation waves occupancies Rhoij:
Atom # 1
1.07375
Atom # 2
1.07373
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 30.118E-14; max= 31.553E-14
reduced coordinates (array xred) for 2 atoms
-0.000730665691 0.001062878924 0.000540078982
0.282798966729 0.000754515147 -0.000764864391
rms dE/dt= 3.6387E-01; max dE/dt= 6.3008E-01; dE/dt below (all hartree)
1 0.630084358656 -0.000689445743 -0.002860023947
2 -0.630393434829 0.000656452125 0.002869935299
cartesian coordinates (angstrom) at end:
1 -0.00193325815327 0.00281225651077 0.00142898744085
2 0.74825383902898 0.00199636109588 -0.00202374401698
cartesian forces (hartree/bohr) at end:
1 -0.12604777934851 0.00013458978681 0.00057299592454
2 0.12604777934851 -0.00013458978681 -0.00057299592454
frms,max,avg= 7.2774513E-02 1.2604778E-01 3.091E-05 3.299E-06 -9.911E-07 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.48163687489885 0.00692088452244 0.02946463264033
2 6.48163687489885 -0.00692088452244 -0.02946463264033
frms,max,avg= 3.7422156E+00 6.4816369E+00 1.589E-03 1.697E-04 -5.097E-05 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43845 Average Vxc (hartree)= -0.26276
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43845 0.23080
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 2, image: 5, }
comment : Components of total free energy in Hartree
kinetic : 5.55903544489176E-01
hartree : 1.95773142816702E-01
xc : -5.73839837375048E-01
Ewald energy : -3.91754532610497E-01
psp_core : 6.17233244879084E-03
local_psp : -1.01052955733944E+00
spherical_terms : -6.36006846842893E-02
total_energy : -1.28187559225461E+00
total_energy_eV : -3.48816088016050E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, timimage: 2, image: 5, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.76892169567224E-01
Ewald energy : -3.91754532610497E-01
psp_core : 6.17233244879084E-03
xc_dc : -2.09483774151098E-02
spherical_terms : 1.54851394880495E-03
total_energy_dc : -1.28187423319524E+00
total_energy_dc_eV : -3.48815718197187E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.97902342E-04 sigma(3 2)= -9.32456847E-09
sigma(2 2)= 2.22888372E-03 sigma(3 1)= 7.94066932E-06
sigma(3 3)= 2.22886066E-03 sigma(2 1)= 1.86319309E-06
-Cartesian components of stress tensor (GPa) [Pressure= -5.3504E+01 GPa]
- sigma(1 1)= 2.93592956E+01 sigma(3 2)= -2.74338230E-04
- sigma(2 2)= 6.55760120E+01 sigma(3 1)= 2.33622518E-01
- sigma(3 3)= 6.55753337E+01 sigma(2 1)= 5.48170241E-02
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN) - CELL # 6/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 2, image: 6, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2829483209319 -1.283E+00 1.779E-04 1.075E-04 1.240E-01 1.240E-01
ETOT 2 -1.2829678408627 -1.952E-05 8.585E-10 1.884E-05 1.742E-03 1.222E-01
ETOT 3 -1.2829681544873 -3.136E-07 4.893E-09 4.435E-06 4.799E-05 1.223E-01
ETOT 4 -1.2829682754952 -1.210E-07 3.095E-09 6.160E-08 5.640E-05 1.223E-01
ETOT 5 -1.2829682793267 -3.832E-09 3.248E-11 4.050E-09 8.818E-06 1.223E-01
ETOT 6 -1.2829682795298 -2.031E-10 4.666E-12 2.640E-10 2.352E-06 1.223E-01
ETOT 7 -1.2829682795499 -2.007E-11 2.796E-14 2.480E-11 4.355E-07 1.223E-01
ETOT 8 -1.2829682795514 -1.475E-12 1.368E-14 6.209E-13 8.487E-08 1.223E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.04099212E-03 sigma(3 2)= -5.03018690E-08
sigma(2 2)= 2.22830129E-03 sigma(3 1)= 7.11889034E-06
sigma(3 3)= 2.22832329E-03 sigma(2 1)= 1.01113229E-05
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 8.487E-08 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 2, image: 6, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -1.475E-12, res2: 6.209E-13, residm: 1.368E-14, diffor: 8.487E-08, }
etotal : -1.28296828E+00
entropy : 0.00000000E+00
fermie : -4.37787045E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.04099212E-03, 1.01113229E-05, 7.11889034E-06, ]
- [ 1.01113229E-05, 2.22830129E-03, -5.03018690E-08, ]
- [ 7.11889034E-06, -5.03018690E-08, 2.22832329E-03, ]
pressure_GPa: -5.3915E+01
xred :
- [ -8.3522E-04, -2.0926E-04, -2.6309E-04, H]
- [ 2.8445E-01, -1.9180E-03, -1.4658E-03, H]
cartesian_forces: # hartree/bohr
- [ -1.22338300E-01, 7.24266245E-04, 5.09880509E-04, ]
- [ 1.22338300E-01, -7.24266245E-04, -5.09880509E-04, ]
force_length_stats: {min: 1.22341507E-01, max: 1.22341507E-01, mean: 1.22341507E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.30898016
2 0.89924 0.33164341
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010791474969621
Compensation charge over fine fft grid = 0.010779644699264
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03758
Atom # 2
-0.03758
Augmentation waves occupancies Rhoij:
Atom # 1
1.06585
Atom # 2
1.06583
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 12.924E-15; max= 13.681E-15
reduced coordinates (array xred) for 2 atoms
-0.000835217068 -0.000209259611 -0.000263092054
0.284451465000 -0.001918036083 -0.001465847358
rms dE/dt= 3.5317E-01; max dE/dt= 6.1151E-01; dE/dt below (all hartree)
1 0.611505773911 -0.003598122065 -0.002530926189
2 -0.611877228828 0.003644540386 0.002567878901
cartesian coordinates (angstrom) at end:
1 -0.00220988918228 -0.00055367708394 -0.00069611159382
2 0.75262616113900 -0.00507490490278 -0.00387846506473
cartesian forces (hartree/bohr) at end:
1 -0.12233830027391 0.00072426624507 0.00050988050896
2 0.12233830027391 -0.00072426624507 -0.00050988050896
frms,max,avg= 7.0633902E-02 1.2233830E-01 3.715E-05 -4.642E-06 -3.695E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.29088780751424 0.03724326462188 0.02621910775202
2 6.29088780751424 -0.03724326462188 -0.02621910775202
frms,max,avg= 3.6321410E+00 6.2908878E+00 1.910E-03 -2.387E-04 -1.900E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43779 Average Vxc (hartree)= -0.26296
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43779 0.23195
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 2, image: 6, }
comment : Components of total free energy in Hartree
kinetic : 5.51838506535404E-01
hartree : 1.94042283048861E-01
xc : -5.72897151895430E-01
Ewald energy : -3.95586397887228E-01
psp_core : 6.17233244879084E-03
local_psp : -1.00341686802409E+00
spherical_terms : -6.31210370093646E-02
total_energy : -1.28296833278306E+00
total_energy_eV : -3.49113437835840E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, timimage: 2, image: 6, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.75574089601939E-01
Ewald energy : -3.95586397887228E-01
psp_core : 6.17233244879084E-03
xc_dc : -1.95159307753741E-02
spherical_terms : 1.53580626436739E-03
total_energy_dc : -1.28296827955138E+00
total_energy_dc_eV : -3.49113423350765E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.04099212E-03 sigma(3 2)= -5.03018690E-08
sigma(2 2)= 2.22830129E-03 sigma(3 1)= 7.11889034E-06
sigma(3 3)= 2.22832329E-03 sigma(2 1)= 1.01113229E-05
-Cartesian components of stress tensor (GPa) [Pressure= -5.3915E+01 GPa]
- sigma(1 1)= 3.06270405E+01 sigma(3 2)= -1.47993183E-03
- sigma(2 2)= 6.55588763E+01 sigma(3 1)= 2.09444950E-01
- sigma(3 3)= 6.55595236E+01 sigma(2 1)= 2.97485342E-01
------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN):
Moving images of the cell...
At PIMD time step 2, the temperature is 604.98932 K
Energy:
Internal energy (PRIMITIVE estimator) = -1.264803619 Ha
Internal energy (VIRIAL estimator) = -1.279040582 Ha
Stress tensor from PRIMITIVE estimator (Ha/Bohr^3):
0.000907516 0.000003696 0.000002751
0.000003696 0.002137764 0.000000021
0.000002751 0.000000021 0.002137683
Pressure (primitive estimator) = -50.829339183 GPa
Center of mass, in cartes. coordinates :
0.7086472998 -0.0000000000 -0.0000000000
Center of mass, in reduced coordinates :
0.1417294600 -0.0000000000 -0.0000000000
Atomic positions:
xred
-0.0000883350 -0.0001743431 0.0001966555
0.2840360387 0.0001950870 0.0008406281
xred_2img
0.0011360813 0.0005187525 0.0001617264
0.2832212213 0.0011671798 0.0000118503
xred_3img
0.0003156883 -0.0021715008 0.0000557419
0.2831741263 -0.0020649174 -0.0008023886
xred_4img
-0.0001225749 0.0028309415 0.0006727362
0.2833967246 0.0000087021 0.0008167750
xred_5img
-0.0007306657 0.0010628789 0.0005400790
0.2827989667 0.0007545151 -0.0007648644
xred_6img
-0.0008352171 -0.0002092596 -0.0002630921
0.2844514650 -0.0019180361 -0.0014658474
Velocities:
vel
-0.0001109403 -0.0001661417 0.0001973248
0.0005824170 0.0001763634 0.0008715731
vel_2img
0.0011111643 0.0005043543 0.0001734787
-0.0001987352 0.0012056688 -0.0000406734
vel_3img
0.0002955766 -0.0021924712 0.0000420015
-0.0002141128 -0.0020378172 -0.0008212674
vel_4img
-0.0001511927 0.0028339694 0.0006510801
-0.0000337637 0.0000115227 0.0008701103
vel_5img
-0.0007764139 0.0010702243 0.0005370850
-0.0006254934 0.0007764245 -0.0007556931
vel_6img
-0.0008698496 -0.0002326963 -0.0002412585
0.0009913437 -0.0019494011 -0.0014837611
================================================================================
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN) - TIME STEP 3
================================================================================
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN) - CELL # 1/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 3, image: 1, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2826769506198 -1.283E+00 2.021E-04 6.079E-05 1.258E-03 1.250E-01
ETOT 2 -1.2826953820247 -1.843E-05 1.017E-09 1.744E-05 1.793E-03 1.232E-01
ETOT 3 -1.2826953656916 1.633E-08 4.454E-09 5.468E-06 3.835E-05 1.232E-01
ETOT 4 -1.2826953873765 -2.168E-08 5.477E-09 4.496E-08 5.647E-05 1.233E-01
ETOT 5 -1.2826953905492 -3.173E-09 9.257E-12 2.476E-09 1.508E-05 1.233E-01
ETOT 6 -1.2826953906339 -8.465E-11 4.430E-12 1.664E-10 1.828E-06 1.233E-01
ETOT 7 -1.2826953906377 -3.812E-12 1.335E-13 2.346E-11 2.328E-07 1.233E-01
ETOT 8 -1.2826953906388 -1.087E-12 2.638E-14 1.587E-12 1.546E-07 1.233E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.03011268E-03 sigma(3 2)= -2.16939208E-08
sigma(2 2)= 2.22846211E-03 sigma(3 1)= -8.04380281E-06
sigma(3 3)= 2.22844032E-03 sigma(2 1)= -4.07703614E-06
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 1.546E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 3, image: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -1.087E-12, res2: 1.587E-12, residm: 2.638E-14, diffor: 1.546E-07, }
etotal : -1.28269539E+00
entropy : 0.00000000E+00
fermie : -4.37953012E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.03011268E-03, -4.07703614E-06, -8.04380281E-06, ]
- [ -4.07703614E-06, 2.22846211E-03, -2.16939208E-08, ]
- [ -8.04380281E-06, -2.16939208E-08, 2.22844032E-03, ]
pressure_GPa: -5.3811E+01
xred :
- [ -2.2188E-04, -3.3228E-04, 3.9465E-04, H]
- [ 2.8462E-01, 3.5273E-04, 1.7431E-03, H]
cartesian_forces: # hartree/bohr
- [ -1.23266696E-01, -2.92669637E-04, -5.77043543E-04, ]
- [ 1.23266696E-01, 2.92669637E-04, 5.77043543E-04, ]
force_length_stats: {min: 1.23268394E-01, max: 1.23268394E-01, mean: 1.23268394E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.30895710
2 0.89924 0.33240148
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010811573182478
Compensation charge over fine fft grid = 0.010799718377808
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03758
Atom # 2
-0.03758
Augmentation waves occupancies Rhoij:
Atom # 1
1.06783
Atom # 2
1.06781
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 25.709E-15; max= 26.377E-15
reduced coordinates (array xred) for 2 atoms
-0.000221880517 -0.000332283459 0.000394649663
0.284623753943 0.000352726774 0.001743146291
rms dE/dt= 3.5585E-01; max dE/dt= 6.1614E-01; dE/dt below (all hartree)
1 0.616141745561 0.001461676728 0.002862543826
2 -0.616525218426 -0.001465019641 -0.002907891603
cartesian coordinates (angstrom) at end:
1 -0.00058707056184 -0.00087918416580 0.00104419803522
2 0.75308201804921 0.00093327484869 0.00461216644102
cartesian forces (hartree/bohr) at end:
1 -0.12326669639871 -0.00029266963685 -0.00057704354289
2 0.12326669639871 0.00029266963685 0.00057704354289
frms,max,avg= 7.1169041E-02 1.2326670E-01 3.835E-05 3.343E-07 4.535E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.33862785171140 -0.01504967656060 -0.02967276952732
2 6.33862785171140 0.01504967656060 0.02967276952732
frms,max,avg= 3.6596589E+00 6.3386279E+00 1.972E-03 1.719E-05 2.332E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43795 Average Vxc (hartree)= -0.26291
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43795 0.23166
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 3, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 5.52860964769079E-01
hartree : 1.94477949673148E-01
xc : -5.73134425066873E-01
Ewald energy : -3.94624208115621E-01
psp_core : 6.17233244879084E-03
local_psp : -1.00520701972180E+00
spherical_terms : -6.32414579017861E-02
total_energy : -1.28269586391507E+00
total_energy_eV : -3.49039295286272E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, timimage: 3, image: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.75906023852034E-01
Ewald energy : -3.94624208115621E-01
psp_core : 6.17233244879084E-03
xc_dc : -1.98764884215882E-02
spherical_terms : 1.53899730166931E-03
total_energy_dc : -1.28269539063878E+00
total_energy_dc_eV : -3.49039166501246E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.03011268E-03 sigma(3 2)= -2.16939208E-08
sigma(2 2)= 2.22846211E-03 sigma(3 1)= -8.04380281E-06
sigma(3 3)= 2.22844032E-03 sigma(2 1)= -4.07703614E-06
-Cartesian components of stress tensor (GPa) [Pressure= -5.3811E+01 GPa]
- sigma(1 1)= 3.03069562E+01 sigma(3 2)= -6.38257079E-04
- sigma(2 2)= 6.55636078E+01 sigma(3 1)= -2.36656809E-01
- sigma(3 3)= 6.55629667E+01 sigma(2 1)= -1.19950524E-01
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN) - CELL # 2/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 3, image: 2, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2801216956094 -1.280E+00 1.939E-04 3.188E-05 7.268E-03 1.335E-01
ETOT 2 -1.2801406797160 -1.898E-05 9.377E-10 4.100E-05 1.707E-03 1.318E-01
ETOT 3 -1.2801404551069 2.246E-07 4.783E-09 2.258E-05 3.068E-05 1.318E-01
ETOT 4 -1.2801401733080 2.818E-07 3.615E-08 7.165E-08 1.035E-04 1.319E-01
ETOT 5 -1.2801401813142 -8.006E-09 1.794E-11 1.790E-08 4.292E-05 1.319E-01
ETOT 6 -1.2801401817021 -3.878E-10 5.040E-11 7.798E-09 3.543E-06 1.319E-01
ETOT 7 -1.2801401815824 1.196E-10 1.070E-11 2.006E-10 6.843E-07 1.319E-01
ETOT 8 -1.2801401815844 -2.015E-12 3.869E-13 8.458E-12 5.997E-07 1.319E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.30501292E-04 sigma(3 2)= 1.45015600E-08
sigma(2 2)= 2.22974289E-03 sigma(3 1)= 2.72262993E-06
sigma(3 3)= 2.22977744E-03 sigma(2 1)= -8.95720271E-06
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 5.997E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 3, image: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -2.015E-12, res2: 8.458E-12, residm: 3.869E-13, diffor: 5.997E-07, }
etotal : -1.28014018E+00
entropy : 0.00000000E+00
fermie : -4.39463255E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.30501292E-04, -8.95720271E-06, 2.72262993E-06, ]
- [ -8.95720271E-06, 2.22974289E-03, 1.45015600E-08, ]
- [ 2.72262993E-06, 1.45015600E-08, 2.22977744E-03, ]
pressure_GPa: -5.2860E+01
xred :
- [ 2.2223E-03, 1.0087E-03, 3.4696E-04, H]
- [ 2.8306E-01, 2.4113E-03, -8.1347E-05, H]
cartesian_forces: # hartree/bohr
- [ -1.31945738E-01, -6.52693193E-04, 1.98654289E-04, ]
- [ 1.31945738E-01, 6.52693193E-04, -1.98654289E-04, ]
force_length_stats: {min: 1.31947502E-01, max: 1.31947502E-01, mean: 1.31947502E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.31158308
2 0.89924 0.33637359
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010995931416015
Compensation charge over fine fft grid = 0.010983506343258
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03760
Atom # 2
-0.03760
Augmentation waves occupancies Rhoij:
Atom # 1
1.08604
Atom # 2
1.08602
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 36.829E-14; max= 38.693E-14
reduced coordinates (array xred) for 2 atoms
0.002222328627 0.001008708571 0.000346957391
0.283061449595 0.002411337603 -0.000081346886
rms dE/dt= 3.8090E-01; max dE/dt= 6.5956E-01; dE/dt below (all hartree)
1 0.659561908823 0.003228117496 -0.000994670429
2 -0.659895474928 -0.003298814430 0.000991872461
cartesian coordinates (angstrom) at end:
1 0.00588002829686 0.00266892792844 0.00091800971743
2 0.74894833877994 0.00638012450975 -0.00021523459073
cartesian forces (hartree/bohr) at end:
1 -0.13194573837516 -0.00065269319264 0.00019865428905
2 0.13194573837516 0.00065269319264 -0.00019865428905
frms,max,avg= 7.6179926E-02 1.3194574E-01 3.336E-05 7.070E-06 2.798E-07 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.78492209667222 -0.03356283059723 0.01021521340488
2 6.78492209667222 0.03356283059723 -0.01021521340488
frms,max,avg= 3.9173290E+00 6.7849221E+00 1.715E-03 3.635E-04 1.439E-05 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43946 Average Vxc (hartree)= -0.26244
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43946 0.22905
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 3, image: 2, }
comment : Components of total free energy in Hartree
kinetic : 5.62189650062614E-01
hartree : 1.98449458805079E-01
xc : -5.75294801934166E-01
Ewald energy : -3.85790166388310E-01
psp_core : 6.17233244879084E-03
local_psp : -1.02152151044147E+00
spherical_terms : -6.43463380374751E-02
total_energy : -1.28014137548494E+00
total_energy_eV : -3.48344183633891E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, timimage: 3, image: 2, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.78926509841309E-01
Ewald energy : -3.85790166388310E-01
psp_core : 6.17233244879084E-03
xc_dc : -2.31640932799754E-02
spherical_terms : 1.56825547638204E-03
total_energy_dc : -1.28014018158442E+00
total_energy_dc_eV : -3.48343858757038E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.30501292E-04 sigma(3 2)= 1.45015600E-08
sigma(2 2)= 2.22974289E-03 sigma(3 1)= 2.72262993E-06
sigma(3 3)= 2.22977744E-03 sigma(2 1)= -8.95720271E-06
-Cartesian components of stress tensor (GPa) [Pressure= -5.2860E+01 GPa]
- sigma(1 1)= 2.73762886E+01 sigma(3 2)= 4.26650554E-04
- sigma(2 2)= 6.56012896E+01 sigma(3 1)= 8.01025245E-02
- sigma(3 3)= 6.56023061E+01 sigma(2 1)= -2.63529958E-01
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN) - CELL # 3/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 3, image: 3, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2811660652509 -1.281E+00 1.674E-04 5.228E-05 3.535E-03 1.297E-01
ETOT 2 -1.2811828989729 -1.683E-05 8.707E-10 3.606E-05 1.512E-03 1.282E-01
ETOT 3 -1.2811828426365 5.634E-08 1.049E-08 1.217E-05 4.893E-05 1.283E-01
ETOT 4 -1.2811828179366 2.470E-08 1.844E-08 6.699E-08 9.548E-05 1.284E-01
ETOT 5 -1.2811828229555 -5.019E-09 1.345E-11 2.037E-08 2.530E-05 1.284E-01
ETOT 6 -1.2811828231201 -1.646E-10 3.838E-11 1.644E-09 3.590E-06 1.284E-01
ETOT 7 -1.2811828231074 1.276E-11 2.785E-12 9.759E-11 3.746E-07 1.284E-01
ETOT 8 -1.2811828231110 -3.575E-12 1.322E-13 6.370E-12 3.503E-07 1.284E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.70854009E-04 sigma(3 2)= 3.65999565E-09
sigma(2 2)= 2.22917787E-03 sigma(3 1)= 1.07091463E-05
sigma(3 3)= 2.22915773E-03 sigma(2 1)= -1.84302795E-06
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 3.503E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 3, image: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -3.575E-12, res2: 6.370E-12, residm: 1.322E-13, diffor: 3.503E-07, }
etotal : -1.28118282E+00
entropy : 0.00000000E+00
fermie : -4.38855735E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.70854009E-04, -1.84302795E-06, 1.07091463E-05, ]
- [ -1.84302795E-06, 2.22917787E-03, 3.65999565E-09, ]
- [ 1.07091463E-05, 3.65999565E-09, 2.22915773E-03, ]
pressure_GPa: -5.3244E+01
xred :
- [ 5.9115E-04, -4.3849E-03, 8.4003E-05, H]
- [ 2.8303E-01, -4.0756E-03, -1.6425E-03, H]
cartesian_forces: # hartree/bohr
- [ -1.28398756E-01, -1.35356163E-04, 7.75818792E-04, ]
- [ 1.28398756E-01, 1.35356163E-04, -7.75818792E-04, ]
force_length_stats: {min: 1.28401171E-01, max: 1.28401171E-01, mean: 1.28401171E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.31106119
2 0.89924 0.33224961
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010921519230293
Compensation charge over fine fft grid = 0.010909469440159
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03760
Atom # 2
-0.03759
Augmentation waves occupancies Rhoij:
Atom # 1
1.07869
Atom # 2
1.07867
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 12.352E-14; max= 13.216E-14
reduced coordinates (array xred) for 2 atoms
0.000591153254 -0.004384942302 0.000084003016
0.283030694342 -0.004075634338 -0.001642534756
rms dE/dt= 3.7066E-01; max dE/dt= 6.4183E-01; dE/dt below (all hartree)
1 0.641831103829 0.000751819582 -0.003860985483
2 -0.642156459388 -0.000601742045 0.003897202432
cartesian coordinates (angstrom) at end:
1 0.00156412414477 -0.01160205763585 0.00022226240825
2 0.74886696388546 -0.01078366401108 -0.00434595978609
cartesian forces (hartree/bohr) at end:
1 -0.12839875632166 -0.00013535616270 0.00077581879150
2 0.12839875632166 0.00013535616270 -0.00077581879150
frms,max,avg= 7.4132451E-02 1.2839876E-01 3.254E-05 -1.501E-05 -3.622E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.60252896137550 -0.00696029315181 0.03989420292236
2 6.60252896137550 0.00696029315181 -0.03989420292236
frms,max,avg= 3.8120436E+00 6.6025290E+00 1.673E-03 -7.717E-04 -1.862E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43886 Average Vxc (hartree)= -0.26263
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43886 0.23009
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 3, image: 3, }
comment : Components of total free energy in Hartree
kinetic : 5.58434150190594E-01
hartree : 1.96850891498358E-01
xc : -5.74425900545782E-01
Ewald energy : -3.89359535432523E-01
psp_core : 6.17233244879084E-03
local_psp : -1.01495582770105E+00
spherical_terms : -6.39003177284204E-02
total_energy : -1.28118420727003E+00
total_energy_eV : -3.48627952593947E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, timimage: 3, image: 3, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.77711470570253E-01
Ewald energy : -3.89359535432523E-01
psp_core : 6.17233244879084E-03
xc_dc : -2.18405984631861E-02
spherical_terms : 1.55644890620998E-03
total_energy_dc : -1.28118282311096E+00
total_energy_dc_eV : -3.48627575945108E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.70854009E-04 sigma(3 2)= 3.65999565E-09
sigma(2 2)= 2.22917787E-03 sigma(3 1)= 1.07091463E-05
sigma(3 3)= 2.22915773E-03 sigma(2 1)= -1.84302795E-06
-Cartesian components of stress tensor (GPa) [Pressure= -5.3244E+01 GPa]
- sigma(1 1)= 2.85635063E+01 sigma(3 2)= 1.07680771E-04
- sigma(2 2)= 6.55846662E+01 sigma(3 1)= 3.15073910E-01
- sigma(3 3)= 6.55840736E+01 sigma(2 1)= -5.42237452E-02
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN) - CELL # 4/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 3, image: 4, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2819884204161 -1.282E+00 1.606E-04 5.986E-05 2.303E-03 1.272E-01
ETOT 2 -1.2820107432735 -2.232E-05 7.293E-10 3.536E-05 1.793E-03 1.254E-01
ETOT 3 -1.2820108296114 -8.634E-08 8.694E-09 1.183E-05 4.733E-05 1.255E-01
ETOT 4 -1.2820108861682 -5.656E-08 1.450E-08 6.318E-08 8.330E-05 1.255E-01
ETOT 5 -1.2820108909289 -4.761E-09 1.383E-11 1.556E-08 2.549E-05 1.256E-01
ETOT 6 -1.2820108910078 -7.892E-11 3.128E-11 8.633E-10 3.905E-06 1.256E-01
ETOT 7 -1.2820108910085 -7.270E-13 8.945E-13 1.311E-10 4.710E-07 1.256E-01
ETOT 8 -1.2820108910106 -2.125E-12 1.983E-13 4.948E-12 3.716E-07 1.256E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.00372366E-03 sigma(3 2)= 4.81861094E-08
sigma(2 2)= 2.22826214E-03 sigma(3 1)= -2.67845214E-06
sigma(3 3)= 2.22876003E-03 sigma(2 1)= 3.41689485E-05
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 3.716E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 3, image: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -2.125E-12, res2: 4.948E-12, residm: 1.983E-13, diffor: 3.716E-07, }
etotal : -1.28201089E+00
entropy : 0.00000000E+00
fermie : -4.38361569E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.00372366E-03, 3.41689485E-05, -2.67845214E-06, ]
- [ 3.41689485E-05, 2.22826214E-03, 4.81861094E-08, ]
- [ -2.67845214E-06, 4.81861094E-08, 2.22876003E-03, ]
pressure_GPa: -5.3554E+01
xred :
- [ -3.0239E-04, 5.6679E-03, 1.3022E-03, H]
- [ 2.8339E-01, 2.3045E-05, 1.7402E-03, H]
cartesian_forces: # hartree/bohr
- [ -1.25562381E-01, 2.46407459E-03, -1.92882773E-04, ]
- [ 1.25562381E-01, -2.46407459E-03, 1.92882773E-04, ]
force_length_stats: {min: 1.25586705E-01, max: 1.25586705E-01, mean: 1.25586705E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.31031016
2 0.89924 0.33273950
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010861545843128
Compensation charge over fine fft grid = 0.010849453023994
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03759
Atom # 2
-0.03759
Augmentation waves occupancies Rhoij:
Atom # 1
1.07277
Atom # 2
1.07275
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 18.734E-14; max= 19.828E-14
reduced coordinates (array xred) for 2 atoms
-0.000302385479 0.005667938805 0.001302160129
0.283391392484 0.000023045475 0.001740220523
rms dE/dt= 3.6254E-01; max dE/dt= 6.2765E-01; dE/dt below (all hartree)
1 0.627646781920 -0.012359208369 0.000935552630
2 -0.627977028212 0.012281537494 -0.000993275101
cartesian coordinates (angstrom) at end:
1 -0.00080007751921 0.01499672017539 0.00344536731126
2 0.74982133006459 0.00006097569997 0.00460442519286
cartesian forces (hartree/bohr) at end:
1 -0.12556238101319 0.00246407458626 -0.00019288277312
2 0.12556238101319 -0.00246407458626 0.00019288277312
frms,max,avg= 7.2507518E-02 1.2556238E-01 3.302E-05 7.767E-06 5.772E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.45667669102638 0.12670779908483 -0.00991843014799
2 6.45667669102638 -0.12670779908483 0.00991843014799
frms,max,avg= 3.7284862E+00 6.4566767E+00 1.698E-03 3.994E-04 2.968E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43836 Average Vxc (hartree)= -0.26278
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43836 0.23094
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 3, image: 4, }
comment : Components of total free energy in Hartree
kinetic : 5.55395759374806E-01
hartree : 1.95555611989352E-01
xc : -5.73721393483248E-01
Ewald energy : -3.92238681288519E-01
psp_core : 6.17233244879084E-03
local_psp : -1.00963473521632E+00
spherical_terms : -6.35409008757029E-02
total_energy : -1.28201200705084E+00
total_energy_eV : -3.48853208369895E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, timimage: 3, image: 4, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.76723138341972E-01
Ewald energy : -3.92238681288519E-01
psp_core : 6.17233244879084E-03
xc_dc : -2.07683342469338E-02
spherical_terms : 1.54693041800735E-03
total_energy_dc : -1.28201089101063E+00
total_energy_dc_eV : -3.48852904679908E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.00372366E-03 sigma(3 2)= 4.81861094E-08
sigma(2 2)= 2.22826214E-03 sigma(3 1)= -2.67845214E-06
sigma(3 3)= 2.22876003E-03 sigma(2 1)= 3.41689485E-05
-Cartesian components of stress tensor (GPa) [Pressure= -5.3554E+01 GPa]
- sigma(1 1)= 2.95305646E+01 sigma(3 2)= 1.41768404E-03
- sigma(2 2)= 6.55577246E+01 sigma(3 1)= -7.88027692E-02
- sigma(3 3)= 6.55723730E+01 sigma(2 1)= 1.00528500E+00
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN) - CELL # 5/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 3, image: 5, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2820051734880 -1.282E+00 1.835E-04 3.384E-05 1.083E-03 1.271E-01
ETOT 2 -1.2820252489737 -2.008E-05 9.209E-10 2.873E-05 1.761E-03 1.254E-01
ETOT 3 -1.2820251945523 5.442E-08 5.313E-09 1.220E-05 3.808E-05 1.254E-01
ETOT 4 -1.2820251621970 3.236E-08 1.545E-08 7.311E-08 8.105E-05 1.255E-01
ETOT 5 -1.2820251676236 -5.427E-09 9.174E-12 1.181E-08 2.939E-05 1.255E-01
ETOT 6 -1.2820251678020 -1.784E-10 2.437E-11 1.207E-09 2.245E-06 1.255E-01
ETOT 7 -1.2820251678007 1.276E-12 1.176E-12 1.487E-10 5.360E-07 1.255E-01
ETOT 8 -1.2820251678022 -1.518E-12 2.557E-13 8.995E-12 5.769E-07 1.255E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.00396305E-03 sigma(3 2)= -3.47652366E-08
sigma(2 2)= 2.22880081E-03 sigma(3 1)= 1.56694359E-05
sigma(3 3)= 2.22870926E-03 sigma(2 1)= 3.53799990E-06
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 5.769E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 3, image: 5, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -1.518E-12, res2: 8.995E-12, residm: 2.557E-13, diffor: 5.769E-07, }
etotal : -1.28202517E+00
entropy : 0.00000000E+00
fermie : -4.38355352E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.00396305E-03, 3.53799990E-06, 1.56694359E-05, ]
- [ 3.53799990E-06, 2.22880081E-03, -3.47652366E-08, ]
- [ 1.56694359E-05, -3.47652366E-08, 2.22870926E-03, ]
pressure_GPa: -5.3561E+01
xred :
- [ -1.5528E-03, 2.1404E-03, 1.0742E-03, H]
- [ 2.8221E-01, 1.5528E-03, -1.5114E-03, H]
cartesian_forces: # hartree/bohr
- [ -1.25528751E-01, 2.55124713E-04, 1.12965123E-03, ]
- [ 1.25528751E-01, -2.55124713E-04, -1.12965123E-03, ]
force_length_stats: {min: 1.25534093E-01, max: 1.25534093E-01, mean: 1.25534093E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.31150748
2 0.89924 0.33161975
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010860528797636
Compensation charge over fine fft grid = 0.010848055670258
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03759
Atom # 2
-0.03759
Augmentation waves occupancies Rhoij:
Atom # 1
1.07267
Atom # 2
1.07265
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 24.775E-14; max= 25.569E-14
reduced coordinates (array xred) for 2 atoms
-0.001552827887 0.002140448576 0.001074169942
0.282207933094 0.001552849098 -0.001511386174
rms dE/dt= 3.6239E-01; max dE/dt= 6.2750E-01; dE/dt below (all hartree)
1 0.627504179866 -0.001309363890 -0.005638657315
2 -0.627783333995 0.001241883242 0.005657854987
cartesian coordinates (angstrom) at end:
1 -0.00410860563323 0.00566338301244 0.00284213125697
2 0.74669003138299 0.00410866175602 -0.00399895558417
cartesian forces (hartree/bohr) at end:
1 -0.12552875138606 0.00025512471320 0.00112965123021
2 0.12552875138606 -0.00025512471320 -0.00112965123021
frms,max,avg= 7.2477143E-02 1.2552875E-01 2.792E-05 6.748E-06 -1.920E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.45494738621487 0.01311903912384 0.05808899694528
2 6.45494738621487 -0.01311903912384 -0.05808899694528
frms,max,avg= 3.7269242E+00 6.4549474E+00 1.435E-03 3.470E-04 -9.872E-05 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43836 Average Vxc (hartree)= -0.26279
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43836 0.23096
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 3, image: 5, }
comment : Components of total free energy in Hartree
kinetic : 5.55345866593115E-01
hartree : 1.95535278252940E-01
xc : -5.73710478644817E-01
Ewald energy : -3.92282103726945E-01
psp_core : 6.17233244879084E-03
local_psp : -1.00955254295193E+00
spherical_terms : -6.35348062364435E-02
total_energy : -1.28202645426529E+00
total_energy_eV : -3.48857139656874E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, timimage: 3, image: 5, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.76710703939047E-01
Ewald energy : -3.92282103726945E-01
psp_core : 6.17233244879084E-03
xc_dc : -2.07514615646043E-02
spherical_terms : 1.54676897957029E-03
total_energy_dc : -1.28202516780223E+00
total_energy_dc_eV : -3.48856789592475E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.00396305E-03 sigma(3 2)= -3.47652366E-08
sigma(2 2)= 2.22880081E-03 sigma(3 1)= 1.56694359E-05
sigma(3 3)= 2.22870926E-03 sigma(2 1)= 3.53799990E-06
-Cartesian components of stress tensor (GPa) [Pressure= -5.3561E+01 GPa]
- sigma(1 1)= 2.95376078E+01 sigma(3 2)= -1.02282840E-03
- sigma(2 2)= 6.55735726E+01 sigma(3 1)= 4.61010644E-01
- sigma(3 3)= 6.55708792E+01 sigma(2 1)= 1.04091533E-01
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN) - CELL # 6/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 3, image: 6, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2841033521870 -1.284E+00 1.692E-04 1.086E-04 6.199E-03 1.200E-01
ETOT 2 -1.2841222993140 -1.895E-05 9.339E-10 1.819E-05 1.701E-03 1.183E-01
ETOT 3 -1.2841226451908 -3.459E-07 4.596E-09 4.157E-06 4.739E-05 1.184E-01
ETOT 4 -1.2841227699468 -1.248E-07 2.703E-09 6.192E-08 5.427E-05 1.184E-01
ETOT 5 -1.2841227737823 -3.835E-09 3.244E-11 3.890E-09 7.907E-06 1.184E-01
ETOT 6 -1.2841227739891 -2.068E-10 4.113E-12 2.731E-10 2.261E-06 1.184E-01
ETOT 7 -1.2841227740096 -2.050E-11 2.734E-14 2.181E-11 4.266E-07 1.184E-01
ETOT 8 -1.2841227740110 -1.387E-12 1.029E-14 6.873E-13 7.195E-08 1.184E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.08732762E-03 sigma(3 2)= -1.95908536E-07
sigma(2 2)= 2.22765335E-03 sigma(3 1)= 1.42292447E-05
sigma(3 3)= 2.22773364E-03 sigma(2 1)= 1.96614969E-05
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 7.195E-08 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 3, image: 6, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -1.387E-12, res2: 6.873E-13, residm: 1.029E-14, diffor: 7.195E-08, }
etotal : -1.28412277E+00
entropy : 0.00000000E+00
fermie : -4.37074727E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.08732762E-03, 1.96614969E-05, 1.42292447E-05, ]
- [ 1.96614969E-05, 2.22765335E-03, -1.95908536E-07, ]
- [ 1.42292447E-05, -1.95908536E-07, 2.22773364E-03, ]
pressure_GPa: -5.4357E+01
xred :
- [ -1.7397E-03, -4.6539E-04, -4.8252E-04, H]
- [ 2.8544E-01, -3.8988E-03, -2.9675E-03, H]
cartesian_forces: # hartree/bohr
- [ -1.18415815E-01, 1.39757645E-03, 1.01131196E-03, ]
- [ 1.18415815E-01, -1.39757645E-03, -1.01131196E-03, ]
force_length_stats: {min: 1.18428380E-01, max: 1.18428380E-01, mean: 1.18428380E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.30746086
2 0.89924 0.32460973
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010705618588972
Compensation charge over fine fft grid = 0.010694465723521
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03757
Atom # 2
-0.03757
Augmentation waves occupancies Rhoij:
Atom # 1
1.05737
Atom # 2
1.05735
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 94.013E-16; max= 10.294E-15
reduced coordinates (array xred) for 2 atoms
-0.001739699104 -0.000465392626 -0.000482516908
0.285441607245 -0.003898802177 -0.002967522229
rms dE/dt= 3.4187E-01; max dE/dt= 5.9189E-01; dE/dt below (all hartree)
1 0.591892137167 -0.006947628021 -0.005026314814
2 -0.592266011279 0.007028136498 0.005086804737
cartesian coordinates (angstrom) at end:
1 -0.00460304557737 -0.00123137585492 -0.00127668475306
2 0.75524596468782 -0.01031578626304 -0.00785172564898
cartesian forces (hartree/bohr) at end:
1 -0.11841581484458 0.00139757645187 0.00101131195510
2 0.11841581484458 -0.00139757645187 -0.00101131195510
frms,max,avg= 6.8374657E-02 1.1841581E-01 3.739E-05 -8.051E-06 -6.049E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.08918551389680 0.07186626462417 0.05200374726237
2 6.08918551389680 -0.07186626462417 -0.05200374726237
frms,max,avg= 3.5159659E+00 6.0891855E+00 1.923E-03 -4.140E-04 -3.111E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43707 Average Vxc (hartree)= -0.26318
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43707 0.23320
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 3, image: 6, }
comment : Components of total free energy in Hartree
kinetic : 5.47456948492975E-01
hartree : 1.92176000384246E-01
xc : -5.71879654231018E-01
Ewald energy : -3.99696095795941E-01
psp_core : 6.17233244879084E-03
local_psp : -9.95745646139676E-01
spherical_terms : -6.26066851034463E-02
total_energy : -1.28412279994407E+00
total_energy_eV : -3.49427584326561E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, timimage: 3, image: 6, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.74149454801748E-01
Ewald energy : -3.99696095795941E-01
psp_core : 6.17233244879084E-03
xc_dc : -1.79717276342112E-02
spherical_terms : 1.52217177211730E-03
total_energy_dc : -1.28412277401099E+00
total_energy_dc_eV : -3.49427577269811E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.08732762E-03 sigma(3 2)= -1.95908536E-07
sigma(2 2)= 2.22765335E-03 sigma(3 1)= 1.42292447E-05
sigma(3 3)= 2.22773364E-03 sigma(2 1)= 1.96614969E-05
-Cartesian components of stress tensor (GPa) [Pressure= -5.4357E+01 GPa]
- sigma(1 1)= 3.19902777E+01 sigma(3 2)= -5.76382714E-03
- sigma(2 2)= 6.55398133E+01 sigma(3 1)= 4.18638762E-01
- sigma(3 3)= 6.55421755E+01 sigma(2 1)= 5.78461111E-01
------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN):
Moving images of the cell...
At PIMD time step 3, the temperature is 608.07291 K
Energy:
Internal energy (PRIMITIVE estimator) = -1.264971897 Ha
Internal energy (VIRIAL estimator) = -1.279167991 Ha
Stress tensor from PRIMITIVE estimator (Ha/Bohr^3):
0.000913266 0.000007050 0.000005436
0.000007050 0.002138001 0.000000091
0.000005436 0.000000091 0.002137671
Pressure (primitive estimator) = -50.887931014 GPa
Center of mass, in cartes. coordinates :
0.7086472998 -0.0000000000 -0.0000000000
Center of mass, in reduced coordinates :
0.1417294600 -0.0000000000 -0.0000000000
Atomic positions:
xred
-0.0002218805 -0.0003322835 0.0003946497
0.2846237539 0.0003527268 0.0017431463
xred_2img
0.0022223286 0.0010087086 0.0003469574
0.2830614496 0.0024113376 -0.0000813469
xred_3img
0.0005911533 -0.0043849423 0.0000840030
0.2830306943 -0.0040756343 -0.0016425348
xred_4img
-0.0003023855 0.0056679388 0.0013021601
0.2833913925 0.0000230455 0.0017402205
xred_5img
-0.0015528279 0.0021404486 0.0010741699
0.2822079331 0.0015528491 -0.0015113862
xred_6img
-0.0017396991 -0.0004653926 -0.0004825169
0.2854416072 -0.0038988022 -0.0029675222
Velocities:
vel
-0.0001535481 -0.0001303502 0.0001751188
0.0006491207 0.0001258378 0.0008888249
vel_2img
0.0010064525 0.0004985589 0.0002172849
-0.0001157751 0.0012454909 -0.0001487536
vel_3img
0.0002233896 -0.0022401681 0.0000964950
-0.0000890526 -0.0019717015 -0.0008000618
vel_4img
-0.0002308039 0.0028400979 0.0005857699
0.0000261359 0.0000122192 0.0009143639
vel_5img
-0.0008619242 0.0010406693 0.0005411517
-0.0005429376 0.0008045090 -0.0007215197
vel_6img
-0.0009452483 -0.0002883674 -0.0002239003
0.0010341911 -0.0019367959 -0.0015247737
================================================================================
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN) - TIME STEP 4
================================================================================
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN) - CELL # 1/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 4, image: 1, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2832206003349 -1.283E+00 2.103E-04 7.186E-05 1.668E-03 1.231E-01
ETOT 2 -1.2832392371718 -1.864E-05 1.117E-09 1.660E-05 1.803E-03 1.213E-01
ETOT 3 -1.2832392382051 -1.033E-09 4.195E-09 4.902E-06 3.884E-05 1.214E-01
ETOT 4 -1.2832392679192 -2.971E-08 4.471E-09 4.442E-08 5.317E-05 1.214E-01
ETOT 5 -1.2832392708500 -2.931E-09 1.293E-11 2.595E-09 1.272E-05 1.214E-01
ETOT 6 -1.2832392709351 -8.503E-11 4.927E-12 1.590E-10 2.041E-06 1.214E-01
ETOT 7 -1.2832392709391 -4.001E-12 1.012E-13 2.918E-11 2.707E-07 1.214E-01
ETOT 8 -1.2832392709403 -1.186E-12 3.960E-14 1.986E-12 1.705E-07 1.214E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.05170282E-03 sigma(3 2)= -4.15129276E-08
sigma(2 2)= 2.22819826E-03 sigma(3 1)= -1.21722714E-05
sigma(3 3)= 2.22814407E-03 sigma(2 1)= -5.16934439E-06
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 1.705E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 4, image: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -1.186E-12, res2: 1.986E-12, residm: 3.960E-14, diffor: 1.705E-07, }
etotal : -1.28323927E+00
entropy : 0.00000000E+00
fermie : -4.37621676E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.05170282E-03, -5.16934439E-06, -1.21722714E-05, ]
- [ -5.16934439E-06, 2.22819826E-03, -4.15129276E-08, ]
- [ -1.21722714E-05, -4.15129276E-08, 2.22814407E-03, ]
pressure_GPa: -5.4017E+01
xred :
- [ -3.9543E-04, -4.3504E-04, 5.4689E-04, H]
- [ 2.8533E-01, 4.4676E-04, 2.6183E-03, H]
cartesian_forces: # hartree/bohr
- [ -1.21421910E-01, -3.69776970E-04, -8.70076788E-04, ]
- [ 1.21421910E-01, 3.69776970E-04, 8.70076788E-04, ]
force_length_stats: {min: 1.21425591E-01, max: 1.21425591E-01, mean: 1.21425591E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.30802936
2 0.89924 0.32643677
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010771479379533
Compensation charge over fine fft grid = 0.010759953022267
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03758
Atom # 2
-0.03758
Augmentation waves occupancies Rhoij:
Atom # 1
1.06387
Atom # 2
1.06385
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 37.702E-15; max= 39.599E-15
reduced coordinates (array xred) for 2 atoms
-0.000395431126 -0.000435043471 0.000546893041
0.285334280082 0.000446762602 0.002618277867
rms dE/dt= 3.5053E-01; max dE/dt= 6.0691E-01; dE/dt below (all hartree)
1 0.606906538618 0.001847532753 0.004317724441
2 -0.607312565162 -0.001850236950 -0.004383043440
cartesian coordinates (angstrom) at end:
1 -0.00104626569605 -0.00115107544811 0.00144701666355
2 0.75496198924339 0.00118208293304 0.00692766486512
cartesian forces (hartree/bohr) at end:
1 -0.12142191037805 -0.00036977697030 -0.00087007678814
2 0.12142191037805 0.00036977697030 0.00087007678814
frms,max,avg= 7.0105098E-02 1.2142191E-01 4.060E-05 2.704E-07 6.532E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.24376514838094 -0.01901469473389 -0.04474114358179
2 6.24376514838094 0.01901469473389 0.04474114358179
frms,max,avg= 3.6049488E+00 6.2437651E+00 2.088E-03 1.391E-05 3.359E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43762 Average Vxc (hartree)= -0.26301
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43762 0.23224
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 4, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 5.50819662443636E-01
hartree : 1.93608853533350E-01
xc : -5.72660831964189E-01
Ewald energy : -3.96543575671517E-01
psp_core : 6.17233244879084E-03
local_psp : -1.00163506370788E+00
spherical_terms : -6.30012368915868E-02
total_energy : -1.28323985980940E+00
total_energy_eV : -3.49187324097261E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, timimage: 4, image: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.75243351212103E-01
Ewald energy : -3.96543575671517E-01
psp_core : 6.17233244879084E-03
xc_dc : -1.91573077677387E-02
spherical_terms : 1.53263126230285E-03
total_energy_dc : -1.28323927094026E+00
total_energy_dc_eV : -3.49187163857821E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.05170282E-03 sigma(3 2)= -4.15129276E-08
sigma(2 2)= 2.22819826E-03 sigma(3 1)= -1.21722714E-05
sigma(3 3)= 2.22814407E-03 sigma(2 1)= -5.16934439E-06
-Cartesian components of stress tensor (GPa) [Pressure= -5.4017E+01 GPa]
- sigma(1 1)= 3.09421602E+01 sigma(3 2)= -1.22135229E-03
- sigma(2 2)= 6.55558450E+01 sigma(3 1)= -3.58120528E-01
- sigma(3 3)= 6.55542508E+01 sigma(2 1)= -1.52087337E-01
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN) - CELL # 2/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 4, image: 2, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2794605308088 -1.279E+00 1.988E-04 2.776E-05 6.584E-03 1.358E-01
ETOT 2 -1.2794803386491 -1.981E-05 8.663E-10 3.932E-05 1.752E-03 1.340E-01
ETOT 3 -1.2794801374167 2.012E-07 4.397E-09 2.181E-05 3.045E-05 1.340E-01
ETOT 4 -1.2794798848773 2.525E-07 3.357E-08 8.178E-08 1.008E-04 1.342E-01
ETOT 5 -1.2794798925264 -7.649E-09 1.966E-11 1.675E-08 4.276E-05 1.342E-01
ETOT 6 -1.2794798928723 -3.460E-10 4.685E-11 7.156E-09 3.213E-06 1.342E-01
ETOT 7 -1.2794798927596 1.127E-10 9.352E-12 2.303E-10 6.222E-07 1.342E-01
ETOT 8 -1.2794798927605 -8.540E-13 4.652E-13 9.555E-12 6.043E-07 1.342E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.05243478E-04 sigma(3 2)= 4.74197196E-08
sigma(2 2)= 2.23005389E-03 sigma(3 1)= 5.70175416E-06
sigma(3 3)= 2.23012783E-03 sigma(2 1)= -1.39123987E-05
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 6.043E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 4, image: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -8.540E-13, res2: 9.555E-12, residm: 4.652E-13, diffor: 6.043E-07, }
etotal : -1.27947989E+00
entropy : 0.00000000E+00
fermie : -4.39841696E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.05243478E-04, -1.39123987E-05, 5.70175416E-06, ]
- [ -1.39123987E-05, 2.23005389E-03, 4.74197196E-08, ]
- [ 5.70175416E-06, 4.74197196E-08, 2.23012783E-03, ]
pressure_GPa: -5.2619E+01
xred :
- [ 3.1490E-03, 1.5159E-03, 5.9630E-04, H]
- [ 2.8299E-01, 3.6582E-03, -2.8566E-04, H]
cartesian_forces: # hartree/bohr
- [ -1.34191511E-01, -1.01740954E-03, 4.17663844E-04, ]
- [ 1.34191511E-01, 1.01740954E-03, -4.17663844E-04, ]
force_length_stats: {min: 1.34196018E-01, max: 1.34196018E-01, mean: 1.34196018E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.31190964
2 0.89924 0.33579769
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.011042523301349
Compensation charge over fine fft grid = 0.011030199700419
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03761
Atom # 2
-0.03761
Augmentation waves occupancies Rhoij:
Atom # 1
1.09065
Atom # 2
1.09062
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 45.001E-14; max= 46.519E-14
reduced coordinates (array xred) for 2 atoms
0.003148986238 0.001515870331 0.000596296286
0.282989671006 0.003658161517 -0.000285656821
rms dE/dt= 3.8739E-01; max dE/dt= 6.7079E-01; dE/dt below (all hartree)
1 0.670792017416 0.005034985438 -0.002088909886
2 -0.671123093102 -0.005139109915 0.002087728556
cartesian coordinates (angstrom) at end:
1 0.00833185873770 0.00401082015099 0.00157773202054
2 0.74875842081501 0.00967907850150 -0.00075581539447
cartesian forces (hartree/bohr) at end:
1 -0.13419151105186 -0.00101740953526 0.00041766384424
2 0.13419151105186 0.00101740953526 -0.00041766384424
frms,max,avg= 7.7478107E-02 1.3419151E-01 3.311E-05 1.041E-05 1.181E-07 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.90040436116880 -0.05231729741437 0.02147713659177
2 6.90040436116880 0.05231729741437 -0.02147713659177
frms,max,avg= 3.9840841E+00 6.9004044E+00 1.702E-03 5.354E-04 6.075E-06 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43984 Average Vxc (hartree)= -0.26232
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43984 0.22840
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 4, image: 2, }
comment : Components of total free energy in Hartree
kinetic : 5.64533227396184E-01
hartree : 1.99446980555243E-01
xc : -5.75836461461009E-01
Ewald energy : -3.83554346198675E-01
psp_core : 6.17233244879084E-03
local_psp : -1.02561721744433E+00
spherical_terms : -6.46256465378006E-02
total_energy : -1.27948113124160E+00
total_energy_eV : -3.48164522038421E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, timimage: 4, image: 2, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.79683391197058E-01
Ewald energy : -3.83554346198675E-01
psp_core : 6.17233244879084E-03
xc_dc : -2.39901337030564E-02
spherical_terms : 1.57564588950951E-03
total_energy_dc : -1.27947989276049E+00
total_energy_dc_eV : -3.48164185030573E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.05243478E-04 sigma(3 2)= 4.74197196E-08
sigma(2 2)= 2.23005389E-03 sigma(3 1)= 5.70175416E-06
sigma(3 3)= 2.23012783E-03 sigma(2 1)= -1.39123987E-05
-Cartesian components of stress tensor (GPa) [Pressure= -5.2619E+01 GPa]
- sigma(1 1)= 2.66331782E+01 sigma(3 2)= 1.39513608E-03
- sigma(2 2)= 6.56104395E+01 sigma(3 1)= 1.67751371E-01
- sigma(3 3)= 6.56126150E+01 sigma(2 1)= -4.09316832E-01
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN) - CELL # 3/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 4, image: 3, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2810399731045 -1.281E+00 1.612E-04 4.687E-05 2.642E-03 1.301E-01
ETOT 2 -1.2810556864613 -1.571E-05 8.197E-10 3.201E-05 1.469E-03 1.287E-01
ETOT 3 -1.2810556754550 1.101E-08 8.907E-09 1.089E-05 4.627E-05 1.287E-01
ETOT 4 -1.2810556742972 1.158E-09 1.595E-08 6.314E-08 8.819E-05 1.288E-01
ETOT 5 -1.2810556789816 -4.684E-09 1.055E-11 2.020E-08 2.554E-05 1.288E-01
ETOT 6 -1.2810556790865 -1.049E-10 3.995E-11 1.465E-09 3.618E-06 1.288E-01
ETOT 7 -1.2810556790763 1.023E-11 2.284E-12 9.959E-11 4.495E-07 1.288E-01
ETOT 8 -1.2810556790790 -2.757E-12 1.281E-13 3.701E-12 3.213E-07 1.288E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.65962365E-04 sigma(3 2)= 2.34786104E-08
sigma(2 2)= 2.22917690E-03 sigma(3 1)= 1.64950316E-05
sigma(3 3)= 2.22912541E-03 sigma(2 1)= -3.88517396E-06
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 3.213E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 4, image: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -2.757E-12, res2: 3.701E-12, residm: 1.281E-13, diffor: 3.213E-07, }
etotal : -1.28105568E+00
entropy : 0.00000000E+00
fermie : -4.38930299E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.65962365E-04, -3.88517396E-06, 1.64950316E-05, ]
- [ -3.88517396E-06, 2.22917690E-03, 2.34786104E-08, ]
- [ 1.64950316E-05, 2.34786104E-08, 2.22912541E-03, ]
pressure_GPa: -5.3196E+01
xred :
- [ 7.6247E-04, -6.6518E-03, 2.4873E-04, H]
- [ 2.8300E-01, -6.0083E-03, -2.4025E-03, H]
cartesian_forces: # hartree/bohr
- [ -1.28828711E-01, -2.85586854E-04, 1.19571034E-03, ]
- [ 1.28828711E-01, 2.85586854E-04, -1.19571034E-03, ]
force_length_stats: {min: 1.28834576E-01, max: 1.28834576E-01, mean: 1.28834576E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.31102002
2 0.89924 0.32700668
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010930665358615
Compensation charge over fine fft grid = 0.010919076061908
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03760
Atom # 2
-0.03759
Augmentation waves occupancies Rhoij:
Atom # 1
1.07960
Atom # 2
1.07957
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 12.020E-14; max= 12.809E-14
reduced coordinates (array xred) for 2 atoms
0.000762467532 -0.006651837014 0.000248731882
0.282996021172 -0.006008320343 -0.002402512233
rms dE/dt= 3.7191E-01; max dE/dt= 6.4398E-01; dE/dt below (all hartree)
1 0.643982891978 0.001531484667 -0.005954755701
2 -0.644304215133 -0.001324383871 0.006002347663
cartesian coordinates (angstrom) at end:
1 0.00201740220047 -0.01760000271569 0.00065811621604
2 0.74877522263037 -0.01589733093658 -0.00635677358621
cartesian forces (hartree/bohr) at end:
1 -0.12882871071105 -0.00028558685384 0.00119571033634
2 0.12882871071105 0.00028558685384 -0.00119571033634
frms,max,avg= 7.4382677E-02 1.2882871E-01 3.213E-05 -2.071E-05 -4.759E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.62463810315624 -0.01468546524508 0.06148589247493
2 6.62463810315624 0.01468546524508 -0.06148589247493
frms,max,avg= 3.8249107E+00 6.6246381E+00 1.652E-03 -1.065E-03 -2.447E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43893 Average Vxc (hartree)= -0.26261
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43893 0.22996
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 4, image: 3, }
comment : Components of total free energy in Hartree
kinetic : 5.58896678381058E-01
hartree : 1.97047750438141E-01
xc : -5.74532793980499E-01
Ewald energy : -3.88921697428451E-01
psp_core : 6.17233244879084E-03
local_psp : -1.01576384549243E+00
spherical_terms : -6.39551345181008E-02
total_energy : -1.28105671015149E+00
total_energy_eV : -3.48593258863609E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, timimage: 4, image: 3, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.77860597261879E-01
Ewald energy : -3.88921697428451E-01
psp_core : 6.17233244879084E-03
xc_dc : -2.20036171229030E-02
spherical_terms : 1.55790028541905E-03
total_energy_dc : -1.28105567907902E+00
total_energy_dc_eV : -3.48592978294523E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.65962365E-04 sigma(3 2)= 2.34786104E-08
sigma(2 2)= 2.22917690E-03 sigma(3 1)= 1.64950316E-05
sigma(3 3)= 2.22912541E-03 sigma(2 1)= -3.88517396E-06
-Cartesian components of stress tensor (GPa) [Pressure= -5.3196E+01 GPa]
- sigma(1 1)= 2.84195892E+01 sigma(3 2)= 6.90764450E-04
- sigma(2 2)= 6.55846377E+01 sigma(3 1)= 4.85300503E-01
- sigma(3 3)= 6.55831229E+01 sigma(2 1)= -1.14305745E-01
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN) - CELL # 4/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 4, image: 4, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2822439461176 -1.282E+00 1.492E-04 6.286E-05 2.289E-03 1.264E-01
ETOT 2 -1.2822671328234 -2.319E-05 5.954E-10 3.428E-05 1.851E-03 1.245E-01
ETOT 3 -1.2822672427888 -1.100E-07 8.476E-09 1.125E-05 4.757E-05 1.246E-01
ETOT 4 -1.2822673151983 -7.241E-08 1.325E-08 6.623E-08 8.148E-05 1.246E-01
ETOT 5 -1.2822673198592 -4.661E-09 1.693E-11 1.391E-08 2.434E-05 1.247E-01
ETOT 6 -1.2822673199449 -8.570E-11 2.580E-11 5.915E-10 3.765E-06 1.247E-01
ETOT 7 -1.2822673199504 -5.470E-12 5.446E-13 9.796E-11 4.807E-07 1.247E-01
ETOT 8 -1.2822673199527 -2.299E-12 1.049E-13 1.849E-12 2.893E-07 1.247E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.01448014E-03 sigma(3 2)= 1.36764059E-07
sigma(2 2)= 2.22745814E-03 sigma(3 1)= -4.85544461E-06
sigma(3 3)= 2.22856503E-03 sigma(2 1)= 5.09584238E-05
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 2.893E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 4, image: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -2.299E-12, res2: 1.849E-12, residm: 1.049E-13, diffor: 2.893E-07, }
etotal : -1.28226732E+00
entropy : 0.00000000E+00
fermie : -4.38203846E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.01448014E-03, 5.09584238E-05, -4.85544461E-06, ]
- [ 5.09584238E-05, 2.22745814E-03, 1.36764059E-07, ]
- [ -4.85544461E-06, 1.36764059E-07, 2.22856503E-03, ]
pressure_GPa: -5.3649E+01
xred :
- [ -5.8418E-04, 8.5111E-03, 1.8443E-03, H]
- [ 2.8345E-01, 3.3141E-05, 2.6455E-03, H]
cartesian_forces: # hartree/bohr
- [ -1.24660540E-01, 3.66850932E-03, -3.49440393E-04, ]
- [ 1.24660540E-01, -3.66850932E-03, 3.49440393E-04, ]
force_length_stats: {min: 1.24714997E-01, max: 1.24714997E-01, mean: 1.24714997E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.30997264
2 0.89924 0.33221762
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010842769473636
Compensation charge over fine fft grid = 0.010830996649906
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03759
Atom # 2
-0.03758
Augmentation waves occupancies Rhoij:
Atom # 1
1.07091
Atom # 2
1.07089
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 98.912E-15; max= 10.486E-14
reduced coordinates (array xred) for 2 atoms
-0.000584182832 0.008511137227 0.001844276059
0.283448996353 0.000033140633 0.002645502729
rms dE/dt= 3.6002E-01; max dE/dt= 6.2314E-01; dE/dt below (all hartree)
1 0.623140533708 -0.018396850568 0.001705561216
2 -0.623464868681 0.018288242587 -0.001788842713
cartesian coordinates (angstrom) at end:
1 -0.00154568120155 0.02251949919751 0.00487974428362
2 0.74997374333774 0.00008768633941 0.00699969874646
cartesian forces (hartree/bohr) at end:
1 -0.12466054023889 0.00366850931550 -0.00034944039290
2 0.12466054023889 -0.00366850931550 0.00034944039290
frms,max,avg= 7.2004237E-02 1.2466054E-01 3.243E-05 1.086E-05 8.328E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.41030217774109 0.18864231784288 -0.01796894596586
2 6.41030217774109 -0.18864231784288 0.01796894596586
frms,max,avg= 3.7026064E+00 6.4103022E+00 1.668E-03 5.585E-04 4.283E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43820 Average Vxc (hartree)= -0.26283
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43820 0.23121
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 4, image: 4, }
comment : Components of total free energy in Hartree
kinetic : 5.54440904363479E-01
hartree : 1.95146940454897E-01
xc : -5.73499001619514E-01
Ewald energy : -3.93145857551351E-01
psp_core : 6.17233244879084E-03
local_psp : -1.00795487182592E+00
spherical_terms : -6.34283860283837E-02
total_energy : -1.28226793975800E+00
total_energy_eV : -3.48922851201263E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, timimage: 4, image: 4, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.76407691594726E-01
Ewald energy : -3.93145857551351E-01
psp_core : 6.17233244879084E-03
xc_dc : -2.04300531361623E-02
spherical_terms : 1.54394988076834E-03
total_energy_dc : -1.28226731995268E+00
total_energy_dc_eV : -3.48922682543658E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.01448014E-03 sigma(3 2)= 1.36764059E-07
sigma(2 2)= 2.22745814E-03 sigma(3 1)= -4.85544461E-06
sigma(3 3)= 2.22856503E-03 sigma(2 1)= 5.09584238E-05
-Cartesian components of stress tensor (GPa) [Pressure= -5.3649E+01 GPa]
- sigma(1 1)= 2.98470312E+01 sigma(3 2)= 4.02373685E-03
- sigma(2 2)= 6.55340701E+01 sigma(3 1)= -1.42852088E-01
- sigma(3 3)= 6.55666357E+01 sigma(2 1)= 1.49924834E+00
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN) - CELL # 5/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 4, image: 5, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2822678259369 -1.282E+00 1.838E-04 3.770E-05 1.050E-03 1.263E-01
ETOT 2 -1.2822885169187 -2.069E-05 9.093E-10 2.774E-05 1.800E-03 1.245E-01
ETOT 3 -1.2822884748748 4.204E-08 5.423E-09 1.115E-05 3.926E-05 1.245E-01
ETOT 4 -1.2822884598923 1.498E-08 1.326E-08 7.517E-08 7.753E-05 1.246E-01
ETOT 5 -1.2822884650440 -5.152E-09 6.655E-12 1.058E-08 2.697E-05 1.246E-01
ETOT 6 -1.2822884652106 -1.667E-10 2.004E-11 7.008E-10 2.157E-06 1.246E-01
ETOT 7 -1.2822884652144 -3.811E-12 6.101E-13 1.178E-10 5.553E-07 1.246E-01
ETOT 8 -1.2822884652161 -1.672E-12 1.953E-13 7.445E-12 4.298E-07 1.246E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.01449417E-03 sigma(3 2)= -6.76994550E-08
sigma(2 2)= 2.22865499E-03 sigma(3 1)= 2.30488945E-05
sigma(3 3)= 2.22845392E-03 sigma(2 1)= 4.66800081E-06
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 4.298E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 4, image: 5, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -1.672E-12, res2: 7.445E-12, residm: 1.953E-13, diffor: 4.298E-07, }
etotal : -1.28228847E+00
entropy : 0.00000000E+00
fermie : -4.38196634E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.01449417E-03, 4.66800081E-06, 2.30488945E-05, ]
- [ 4.66800081E-06, 2.22865499E-03, -6.76994550E-08, ]
- [ 2.30488945E-05, -6.76994550E-08, 2.22845392E-03, ]
pressure_GPa: -5.3660E+01
xred :
- [ -2.4545E-03, 3.1442E-03, 1.6224E-03, H]
- [ 2.8171E-01, 2.3635E-03, -2.2079E-03, H]
cartesian_forces: # hartree/bohr
- [ -1.24626735E-01, 3.35905724E-04, 1.65883534E-03, ]
- [ 1.24626735E-01, -3.35905724E-04, -1.65883534E-03, ]
force_length_stats: {min: 1.24638227E-01, max: 1.24638227E-01, mean: 1.24638227E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.31179923
2 0.89924 0.32691594
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010841308349103
Compensation charge over fine fft grid = 0.010828922745693
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03759
Atom # 2
-0.03758
Augmentation waves occupancies Rhoij:
Atom # 1
1.07077
Atom # 2
1.07075
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 18.840E-14; max= 19.530E-14
reduced coordinates (array xred) for 2 atoms
-0.002454514035 0.003144217532 0.001622382402
0.281713091529 0.002363533212 -0.002207903752
rms dE/dt= 3.5980E-01; max dE/dt= 6.2301E-01; dE/dt below (all hartree)
1 0.623007394446 -0.001729254236 -0.008280991953
2 -0.623259953622 0.001629803003 0.008307361447
cartesian coordinates (angstrom) at end:
1 -0.00649436442774 0.00831924128390 0.00429263895351
2 0.74538073699201 0.00625363953869 -0.00584186172266
cartesian forces (hartree/bohr) at end:
1 -0.12462673480679 0.00033590572395 0.00165883533999
2 0.12462673480679 -0.00033590572395 -0.00165883533999
frms,max,avg= 7.1959914E-02 1.2462673E-01 2.526E-05 9.945E-06 -2.637E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.40856383267534 0.01727296536361 0.08530073567869
2 6.40856383267534 -0.01727296536361 -0.08530073567869
frms,max,avg= 3.7003272E+00 6.4085638E+00 1.299E-03 5.114E-04 -1.356E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43820 Average Vxc (hartree)= -0.26283
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43820 0.23123
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 4, image: 5, }
comment : Components of total free energy in Hartree
kinetic : 5.54370248914812E-01
hartree : 1.95119316925225E-01
xc : -5.73484122842063E-01
Ewald energy : -3.93204094418728E-01
psp_core : 6.17233244879084E-03
local_psp : -1.00784357528496E+00
spherical_terms : -6.34196306540934E-02
total_energy : -1.28228952491101E+00
total_energy_eV : -3.48928724820107E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, timimage: 4, image: 5, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.76393267888084E-01
Ewald energy : -3.93204094418728E-01
psp_core : 6.17233244879084E-03
xc_dc : -2.04071532918598E-02
spherical_terms : 1.54371793379018E-03
total_energy_dc : -1.28228846521609E+00
total_energy_dc_eV : -3.48928436462453E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.01449417E-03 sigma(3 2)= -6.76994550E-08
sigma(2 2)= 2.22865499E-03 sigma(3 1)= 2.30488945E-05
sigma(3 3)= 2.22845392E-03 sigma(2 1)= 4.66800081E-06
-Cartesian components of stress tensor (GPa) [Pressure= -5.3660E+01 GPa]
- sigma(1 1)= 2.98474439E+01 sigma(3 2)= -1.99178640E-03
- sigma(2 2)= 6.55692824E+01 sigma(3 1)= 6.78121773E-01
- sigma(3 3)= 6.55633670E+01 sigma(2 1)= 1.37337302E-01
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN) - CELL # 6/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 4, image: 6, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2853262171695 -1.285E+00 1.619E-04 1.143E-04 6.510E-03 1.158E-01
ETOT 2 -1.2853445563485 -1.834E-05 1.029E-09 1.703E-05 1.666E-03 1.142E-01
ETOT 3 -1.2853449384828 -3.821E-07 4.007E-09 3.738E-06 4.656E-05 1.142E-01
ETOT 4 -1.2853450655818 -1.271E-07 2.095E-09 6.177E-08 5.086E-05 1.143E-01
ETOT 5 -1.2853450694651 -3.883E-09 3.409E-11 3.331E-09 6.254E-06 1.143E-01
ETOT 6 -1.2853450696710 -2.059E-10 2.940E-12 2.796E-10 2.064E-06 1.143E-01
ETOT 7 -1.2853450696923 -2.132E-11 2.306E-14 1.765E-11 3.915E-07 1.143E-01
ETOT 8 -1.2853450696935 -1.237E-12 6.892E-15 7.352E-13 5.725E-08 1.143E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.13718426E-03 sigma(3 2)= -4.24496648E-07
sigma(2 2)= 2.22698150E-03 sigma(3 1)= 2.10242521E-05
sigma(3 3)= 2.22712455E-03 sigma(2 1)= 2.76567298E-05
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 5.725E-08 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 4, image: 6, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -1.237E-12, res2: 7.352E-13, residm: 6.892E-15, diffor: 5.725E-08, }
etotal : -1.28534507E+00
entropy : 0.00000000E+00
fermie : -4.36301570E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.13718426E-03, 2.76567298E-05, 2.10242521E-05, ]
- [ 2.76567298E-05, 2.22698150E-03, -4.24496648E-07, ]
- [ 2.10242521E-05, -4.24496648E-07, 2.22712455E-03, ]
pressure_GPa: -5.4834E+01
xred :
- [ -2.7257E-03, -7.8599E-04, -7.1089E-04, H]
- [ 2.8652E-01, -5.7916E-03, -4.5154E-03, H]
cartesian_forces: # hartree/bohr
- [ -1.14264209E-01, 1.94964182E-03, 1.48194790E-03, ]
- [ 1.14264209E-01, -1.94964182E-03, -1.48194790E-03, ]
force_length_stats: {min: 1.14290449E-01, max: 1.14290449E-01, mean: 1.14290449E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.30579378
2 0.89924 0.31747019
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010613104632889
Compensation charge over fine fft grid = 0.010602746097509
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03756
Atom # 2
-0.03756
Augmentation waves occupancies Rhoij:
Atom # 1
1.04823
Atom # 2
1.04822
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 61.323E-16; max= 68.916E-16
reduced coordinates (array xred) for 2 atoms
-0.002725713601 -0.000785994340 -0.000710892657
0.286519847279 -0.005791627886 -0.004515394802
rms dE/dt= 3.2993E-01; max dE/dt= 5.7114E-01; dE/dt below (all hartree)
1 0.571140837266 -0.009697360095 -0.007368546521
2 -0.571501247999 0.009799058057 0.007450932438
cartesian coordinates (angstrom) at end:
1 -0.00721192757497 -0.00207965145467 -0.00188094095972
2 0.75809886494362 -0.01532398738999 -0.01194722008579
cartesian forces (hartree/bohr) at end:
1 -0.11426420852644 0.00194964181512 0.00148194789599
2 0.11426420852644 -0.00194964181512 -0.00148194789599
frms,max,avg= 6.5985621E-02 1.1426421E-01 3.604E-05 -1.017E-05 -8.239E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -5.87570135145610 0.10025460461909 0.07620481835520
2 5.87570135145610 -0.10025460461909 -0.07620481835520
frms,max,avg= 3.3931168E+00 5.8757014E+00 1.853E-03 -5.230E-04 -4.236E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43630 Average Vxc (hartree)= -0.26342
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43630 0.23457
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 4, image: 6, }
comment : Components of total free energy in Hartree
kinetic : 5.42712275720768E-01
hartree : 1.90154328349382E-01
xc : -5.70776056598597E-01
Ewald energy : -4.04122363777587E-01
psp_core : 6.17233244879084E-03
local_psp : -9.87433036960990E-01
spherical_terms : -6.20525711636911E-02
total_energy : -1.28534509198192E+00
total_energy_eV : -3.49760186904871E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, timimage: 4, image: 6, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.72603140714460E-01
Ewald energy : -4.04122363777587E-01
psp_core : 6.17233244879084E-03
xc_dc : -1.62993726830689E-02
spherical_terms : 1.50747503278892E-03
total_energy_dc : -1.28534506969354E+00
total_energy_dc_eV : -3.49760180839893E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.13718426E-03 sigma(3 2)= -4.24496648E-07
sigma(2 2)= 2.22698150E-03 sigma(3 1)= 2.10242521E-05
sigma(3 3)= 2.22712455E-03 sigma(2 1)= 2.76567298E-05
-Cartesian components of stress tensor (GPa) [Pressure= -5.4834E+01 GPa]
- sigma(1 1)= 3.34571105E+01 sigma(3 2)= -1.24891205E-02
- sigma(2 2)= 6.55200467E+01 sigma(3 1)= 6.18554747E-01
- sigma(3 3)= 6.55242555E+01 sigma(2 1)= 8.13688947E-01
------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN):
Moving images of the cell...
At PIMD time step 4, the temperature is 597.49574 K
Energy:
Internal energy (PRIMITIVE estimator) = -1.265275486 Ha
Internal energy (VIRIAL estimator) = -1.279404909 Ha
Stress tensor from PRIMITIVE estimator (Ha/Bohr^3):
0.000923763 0.000009978 0.000008209
0.000009978 0.002138393 0.000000205
0.000008209 0.000000205 0.002137638
Pressure (primitive estimator) = -50.994403791 GPa
Center of mass, in cartes. coordinates :
0.7086472998 0.0000000000 -0.0000000000
Center of mass, in reduced coordinates :
0.1417294600 0.0000000000 -0.0000000000
Atomic positions:
xred
-0.0003954311 -0.0004350435 0.0005468930
0.2853342801 0.0004467626 0.0026182779
xred_2img
0.0031489862 0.0015158703 0.0005962963
0.2829896710 0.0036581615 -0.0002856568
xred_3img
0.0007624675 -0.0066518370 0.0002487319
0.2829960212 -0.0060083203 -0.0024025122
xred_4img
-0.0005841828 0.0085111372 0.0018442761
0.2834489964 0.0000331406 0.0026455027
xred_5img
-0.0024545140 0.0031442175 0.0016223824
0.2817130915 0.0023635332 -0.0022079038
xred_6img
-0.0027257136 -0.0007859943 -0.0007108927
0.2865198473 -0.0057916279 -0.0045153948
Velocities:
vel
-0.0001984552 -0.0000908339 0.0002073365
0.0007422672 0.0001454109 0.0008818157
vel_2img
0.0009314640 0.0005001438 0.0002749353
-0.0000083072 0.0012281440 -0.0002183570
vel_3img
0.0001154672 -0.0022670703 0.0001530553
-0.0000140283 -0.0018830329 -0.0007298803
vel_4img
-0.0003103052 0.0027609845 0.0005565482
0.0000561536 0.0000232829 0.0008657462
vel_5img
-0.0009740834 0.0009808010 0.0005464581
-0.0004365073 0.0007916696 -0.0007160078
vel_6img
-0.0010358526 -0.0003392761 -0.0002270842
0.0011321870 -0.0018502234 -0.0015945659
================================================================================
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN) - TIME STEP 5
================================================================================
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN) - CELL # 1/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 5, image: 1, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2838243953691 -1.284E+00 2.204E-04 7.638E-05 2.195E-03 1.211E-01
ETOT 2 -1.2838434458201 -1.905E-05 1.270E-09 1.698E-05 1.803E-03 1.193E-01
ETOT 3 -1.2838434558709 -1.005E-08 4.135E-09 4.947E-06 3.949E-05 1.193E-01
ETOT 4 -1.2838434890635 -3.319E-08 4.267E-09 4.667E-08 5.281E-05 1.194E-01
ETOT 5 -1.2838434920862 -3.023E-09 1.305E-11 2.803E-09 1.226E-05 1.194E-01
ETOT 6 -1.2838434921725 -8.631E-11 5.281E-12 1.576E-10 2.090E-06 1.194E-01
ETOT 7 -1.2838434921778 -5.296E-12 7.571E-14 3.178E-11 3.047E-07 1.194E-01
ETOT 8 -1.2838434921791 -1.275E-12 4.340E-14 1.929E-12 1.643E-07 1.194E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.07588565E-03 sigma(3 2)= -6.94672174E-08
sigma(2 2)= 2.22792115E-03 sigma(3 1)= -1.55763282E-05
sigma(3 3)= 2.22783183E-03 sigma(2 1)= -6.67161183E-06
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 1.643E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 5, image: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -1.275E-12, res2: 1.929E-12, residm: 4.340E-14, diffor: 1.643E-07, }
etotal : -1.28384349E+00
entropy : 0.00000000E+00
fermie : -4.37249356E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.07588565E-03, -6.67161183E-06, -1.55763282E-05, ]
- [ -6.67161183E-06, 2.22792115E-03, -6.94672174E-08, ]
- [ -1.55763282E-05, -6.94672174E-08, 2.22783183E-03, ]
pressure_GPa: -5.4249E+01
xred :
- [ -6.1879E-04, -5.1395E-04, 8.0932E-04, H]
- [ 2.8611E-01, 6.4355E-04, 3.5068E-03, H]
cartesian_forces: # hartree/bohr
- [ -1.19371176E-01, -4.75328853E-04, -1.10871577E-03, ]
- [ 1.19371176E-01, 4.75328853E-04, 1.10871577E-03, ]
force_length_stats: {min: 1.19377271E-01, max: 1.19377271E-01, mean: 1.19377271E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.30701082
2 0.89924 0.32044166
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010726564085419
Compensation charge over fine fft grid = 0.010715410318388
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03757
Atom # 2
-0.03757
Augmentation waves occupancies Rhoij:
Atom # 1
1.05944
Atom # 2
1.05942
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 41.543E-15; max= 43.401E-15
reduced coordinates (array xred) for 2 atoms
-0.000618790964 -0.000513951256 0.000809322576
0.286108288416 0.000643548479 0.003506777715
rms dE/dt= 3.4461E-01; max dE/dt= 5.9665E-01; dE/dt below (all hartree)
1 0.596652828134 0.002374713356 0.005505845577
2 -0.597058934845 -0.002378575174 -0.005581312109
cartesian coordinates (angstrom) at end:
1 -0.00163725037404 -0.00135985645584 0.00214137530689
2 0.75700992709348 0.00170275593792 0.00927853421109
cartesian forces (hartree/bohr) at end:
1 -0.11937117629791 -0.00047532885302 -0.00110871576862
2 0.11937117629791 0.00047532885302 0.00110871576862
frms,max,avg= 6.8922500E-02 1.1937118E-01 4.061E-05 3.862E-07 7.547E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.13831217092155 -0.02444239031703 -0.05701245231639
2 6.13831217092155 0.02444239031703 0.05701245231639
frms,max,avg= 3.5441371E+00 6.1383122E+00 2.088E-03 1.986E-05 3.881E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43725 Average Vxc (hartree)= -0.26313
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43725 0.23290
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 5, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 5.48527757247555E-01
hartree : 1.92632908315372E-01
xc : -5.72128697524754E-01
Ewald energy : -3.98692805785121E-01
psp_core : 6.17233244879084E-03
local_psp : -9.97623421430351E-01
spherical_terms : -6.27321561866921E-02
total_energy : -1.28384408291520E+00
total_energy_eV : -3.49351741565952E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, timimage: 5, image: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.74498711536468E-01
Ewald energy : -3.98692805785121E-01
psp_core : 6.17233244879084E-03
xc_dc : -1.83498057675888E-02
spherical_terms : 1.52549846129152E-03
total_energy_dc : -1.28384349217910E+00
total_energy_dc_eV : -3.49351580818483E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.07588565E-03 sigma(3 2)= -6.94672174E-08
sigma(2 2)= 2.22792115E-03 sigma(3 1)= -1.55763282E-05
sigma(3 3)= 2.22783183E-03 sigma(2 1)= -6.67161183E-06
-Cartesian components of stress tensor (GPa) [Pressure= -5.4249E+01 GPa]
- sigma(1 1)= 3.16536434E+01 sigma(3 2)= -2.04379575E-03
- sigma(2 2)= 6.55476922E+01 sigma(3 1)= -4.58271321E-01
- sigma(3 3)= 6.55450645E+01 sigma(2 1)= -1.96285564E-01
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN) - CELL # 2/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 5, image: 2, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2788701528402 -1.279E+00 2.042E-04 2.684E-05 5.869E-03 1.378E-01
ETOT 2 -1.2788907521064 -2.060E-05 8.208E-10 3.923E-05 1.790E-03 1.360E-01
ETOT 3 -1.2788905531746 1.989E-07 4.454E-09 2.153E-05 3.127E-05 1.361E-01
ETOT 4 -1.2788903121886 2.410E-07 3.206E-08 8.840E-08 9.992E-05 1.362E-01
ETOT 5 -1.2788903196875 -7.499E-09 2.063E-11 1.597E-08 4.285E-05 1.362E-01
ETOT 6 -1.2788903199998 -3.123E-10 4.148E-11 6.083E-09 2.919E-06 1.362E-01
ETOT 7 -1.2788903199063 9.354E-11 7.772E-12 2.145E-10 4.782E-07 1.362E-01
ETOT 8 -1.2788903199073 -9.752E-13 4.562E-13 1.194E-11 6.092E-07 1.362E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 8.82867968E-04 sigma(3 2)= 1.03760557E-07
sigma(2 2)= 2.23031283E-03 sigma(3 1)= 9.28155853E-06
sigma(3 3)= 2.23043175E-03 sigma(2 1)= -1.88435055E-05
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 6.092E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 5, image: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -9.752E-13, res2: 1.194E-11, residm: 4.562E-13, diffor: 6.092E-07, }
etotal : -1.27889032E+00
entropy : 0.00000000E+00
fermie : -4.40175606E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 8.82867968E-04, -1.88435055E-05, 9.28155853E-06, ]
- [ -1.88435055E-05, 2.23031283E-03, 1.03760557E-07, ]
- [ 9.28155853E-06, 1.03760557E-07, 2.23043175E-03, ]
pressure_GPa: -5.2405E+01
xred :
- [ 4.0853E-03, 2.0090E-03, 8.9683E-04, H]
- [ 2.8304E-01, 4.8676E-03, -5.1806E-04, H]
cartesian_forces: # hartree/bohr
- [ -1.36197340E-01, -1.38195578E-03, 6.82298016E-04, ]
- [ 1.36197340E-01, 1.38195578E-03, -6.82298016E-04, ]
force_length_stats: {min: 1.36206060E-01, max: 1.36206060E-01, mean: 1.36206060E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.31206583
2 0.89924 0.33702742
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.011083778046362
Compensation charge over fine fft grid = 0.011071637191085
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03762
Atom # 2
-0.03761
Augmentation waves occupancies Rhoij:
Atom # 1
1.09472
Atom # 2
1.09469
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 44.590E-14; max= 45.622E-14
reduced coordinates (array xred) for 2 atoms
0.004085256694 0.002008996164 0.000896827976
0.283044835243 0.004867625513 -0.000518060948
rms dE/dt= 3.9319E-01; max dE/dt= 6.8082E-01; dE/dt below (all hartree)
1 0.680819847156 0.006843774979 -0.003411181523
2 -0.681153555433 -0.006975782777 0.003411798638
cartesian coordinates (angstrom) at end:
1 0.01080912366756 0.00531557491183 0.00237290462361
2 0.74890437909960 0.01287918240634 -0.00137073023262
cartesian forces (hartree/bohr) at end:
1 -0.13619734025889 -0.00138195577558 0.00068229801609
2 0.13619734025889 0.00138195577558 -0.00068229801609
frms,max,avg= 7.8638606E-02 1.3619734E-01 3.337E-05 1.320E-05 -6.171E-08 h/b
cartesian forces (eV/Angstrom) at end:
1 -7.00354823740541 -0.07106301722067 0.03508517169945
2 7.00354823740541 0.07106301722067 -0.03508517169945
frms,max,avg= 4.0437593E+00 7.0035482E+00 1.716E-03 6.788E-04 -3.173E-06 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.44018 Average Vxc (hartree)= -0.26222
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.44018 0.22783
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 5, image: 2, }
comment : Components of total free energy in Hartree
kinetic : 5.66603428889017E-01
hartree : 2.00328099652741E-01
xc : -5.76314589273108E-01
Ewald energy : -3.81573748415583E-01
psp_core : 6.17233244879084E-03
local_psp : -1.02923425690205E+00
spherical_terms : -6.48729860411872E-02
total_energy : -1.27889171964138E+00
total_energy_eV : -3.48004134985372E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, timimage: 5, image: 2, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.80351211092856E-01
Ewald energy : -3.81573748415583E-01
psp_core : 6.17233244879084E-03
xc_dc : -2.47198812023637E-02
spherical_terms : 1.58218835473597E-03
total_energy_dc : -1.27889031990728E+00
total_energy_dc_eV : -3.48003754098351E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 8.82867968E-04 sigma(3 2)= 1.03760557E-07
sigma(2 2)= 2.23031283E-03 sigma(3 1)= 9.28155853E-06
sigma(3 3)= 2.23043175E-03 sigma(2 1)= -1.88435055E-05
-Cartesian components of stress tensor (GPa) [Pressure= -5.2405E+01 GPa]
- sigma(1 1)= 2.59748680E+01 sigma(3 2)= 3.05274047E-03
- sigma(2 2)= 6.56180580E+01 sigma(3 1)= 2.73072834E-01
- sigma(3 3)= 6.56215565E+01 sigma(2 1)= -5.54394979E-01
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN) - CELL # 3/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 5, image: 3, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2810140532658 -1.281E+00 1.565E-04 4.191E-05 1.800E-03 1.302E-01
ETOT 2 -1.2810286434624 -1.459E-05 7.862E-10 2.815E-05 1.429E-03 1.288E-01
ETOT 3 -1.2810286592798 -1.582E-08 7.554E-09 9.633E-06 4.365E-05 1.288E-01
ETOT 4 -1.2810286735043 -1.422E-08 1.375E-08 5.930E-08 8.119E-05 1.289E-01
ETOT 5 -1.2810286777700 -4.266E-09 8.944E-12 1.913E-08 2.525E-05 1.289E-01
ETOT 6 -1.2810286778373 -6.730E-11 3.837E-11 1.189E-09 3.504E-06 1.289E-01
ETOT 7 -1.2810286778311 6.172E-12 1.814E-12 9.057E-11 5.439E-07 1.289E-01
ETOT 8 -1.2810286778336 -2.428E-12 8.965E-14 1.315E-12 2.800E-07 1.289E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.64989230E-04 sigma(3 2)= 6.46961976E-08
sigma(2 2)= 2.22909262E-03 sigma(3 1)= 2.17359904E-05
sigma(3 3)= 2.22901347E-03 sigma(2 1)= -6.55319858E-06
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 2.800E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 5, image: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -2.428E-12, res2: 1.315E-12, residm: 8.965E-14, diffor: 2.800E-07, }
etotal : -1.28102868E+00
entropy : 0.00000000E+00
fermie : -4.38945908E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.64989230E-04, -6.55319858E-06, 2.17359904E-05, ]
- [ -6.55319858E-06, 2.22909262E-03, 6.46961976E-08, ]
- [ 2.17359904E-05, 6.46961976E-08, 2.22901347E-03, ]
pressure_GPa: -5.3184E+01
xred :
- [ 8.2209E-04, -8.9191E-03, 3.9011E-04, H]
- [ 2.8300E-01, -7.8417E-03, -3.1023E-03, H]
cartesian_forces: # hartree/bohr
- [ -1.28916300E-01, -4.80847926E-04, 1.57541488E-03, ]
- [ 1.28916300E-01, 4.80847926E-04, -1.57541488E-03, ]
force_length_stats: {min: 1.28926823E-01, max: 1.28926823E-01, mean: 1.28926823E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.31084426
2 0.89924 0.32512534
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010932615704186
Compensation charge over fine fft grid = 0.010921580131193
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03760
Atom # 2
-0.03759
Augmentation waves occupancies Rhoij:
Atom # 1
1.07979
Atom # 2
1.07977
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 83.887E-15; max= 89.653E-15
reduced coordinates (array xred) for 2 atoms
0.000822087734 -0.008919082890 0.000390113692
0.283002637743 -0.007841700059 -0.003102295327
rms dE/dt= 3.7218E-01; max dE/dt= 6.4443E-01; dE/dt below (all hartree)
1 0.644428944015 0.002528931193 -0.007851277422
2 -0.644734056453 -0.002279548064 0.007902871400
cartesian coordinates (angstrom) at end:
1 0.00217515046199 -0.02359887693557 0.00103219637260
2 0.74879272932313 -0.02074824473926 -0.00820831990707
cartesian forces (hartree/bohr) at end:
1 -0.12891630004678 -0.00048084792570 0.00157541488221
2 0.12891630004678 0.00048084792570 -0.00157541488221
frms,max,avg= 7.4435936E-02 1.2891630E-01 3.051E-05 -2.494E-05 -5.159E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.62914212751340 -0.02472619242130 0.08101108362672
2 6.62914212751340 0.02472619242130 -0.08101108362672
frms,max,avg= 3.8276494E+00 6.6291421E+00 1.569E-03 -1.282E-03 -2.653E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43895 Average Vxc (hartree)= -0.26260
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43895 0.22994
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 5, image: 3, }
comment : Components of total free energy in Hartree
kinetic : 5.58995539005974E-01
hartree : 1.97089714796894E-01
xc : -5.74555426378998E-01
Ewald energy : -3.88828988019483E-01
psp_core : 6.17233244879084E-03
local_psp : -1.01593552787251E+00
spherical_terms : -6.39668239582969E-02
total_energy : -1.28102917997763E+00
total_energy_eV : -3.48585767522324E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, timimage: 5, image: 3, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.77891816685534E-01
Ewald energy : -3.88828988019483E-01
psp_core : 6.17233244879084E-03
xc_dc : -2.20384153512022E-02
spherical_terms : 1.55820977387350E-03
total_energy_dc : -1.28102867783356E+00
total_energy_dc_eV : -3.48585630881971E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.64989230E-04 sigma(3 2)= 6.46961976E-08
sigma(2 2)= 2.22909262E-03 sigma(3 1)= 2.17359904E-05
sigma(3 3)= 2.22901347E-03 sigma(2 1)= -6.55319858E-06
-Cartesian components of stress tensor (GPa) [Pressure= -5.3184E+01 GPa]
- sigma(1 1)= 2.83909586E+01 sigma(3 2)= 1.90342753E-03
- sigma(2 2)= 6.55821581E+01 sigma(3 1)= 6.39494809E-01
- sigma(3 3)= 6.55798293E+01 sigma(2 1)= -1.92801726E-01
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN) - CELL # 4/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 5, image: 4, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2825440640713 -1.283E+00 1.473E-04 6.090E-05 2.185E-03 1.254E-01
ETOT 2 -1.2825678196380 -2.376E-05 4.799E-10 3.327E-05 1.903E-03 1.235E-01
ETOT 3 -1.2825679112044 -9.157E-08 7.981E-09 1.123E-05 4.644E-05 1.235E-01
ETOT 4 -1.2825679797807 -6.858E-08 1.326E-08 6.677E-08 8.115E-05 1.236E-01
ETOT 5 -1.2825679845158 -4.735E-09 1.706E-11 1.306E-08 2.460E-05 1.236E-01
ETOT 6 -1.2825679846040 -8.821E-11 2.241E-11 4.308E-10 3.532E-06 1.236E-01
ETOT 7 -1.2825679846124 -8.383E-12 3.428E-13 7.444E-11 5.128E-07 1.236E-01
ETOT 8 -1.2825679846147 -2.389E-12 4.747E-14 7.565E-13 2.112E-07 1.236E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.02719352E-03 sigma(3 2)= 2.38840276E-07
sigma(2 2)= 2.22645666E-03 sigma(3 1)= -6.34712215E-06
sigma(3 3)= 2.22833721E-03 sigma(2 1)= 6.62857256E-05
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 2.112E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 5, image: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -2.389E-12, res2: 7.565E-13, residm: 4.747E-14, diffor: 2.112E-07, }
etotal : -1.28256798E+00
entropy : 0.00000000E+00
fermie : -4.38017396E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.02719352E-03, 6.62857256E-05, -6.34712215E-06, ]
- [ 6.62857256E-05, 2.22645666E-03, 2.38840276E-07, ]
- [ -6.34712215E-06, 2.38840276E-07, 2.22833721E-03, ]
pressure_GPa: -5.3762E+01
xred :
- [ -9.2300E-04, 1.1190E-02, 2.4153E-03, H]
- [ 2.8350E-01, 6.9611E-05, 3.4717E-03, H]
cartesian_forces: # hartree/bohr
- [ -1.23600353E-01, 4.76257710E-03, -4.55908545E-04, ]
- [ 1.23600353E-01, -4.76257710E-03, 4.55908545E-04, ]
force_length_stats: {min: 1.23692915E-01, max: 1.23692915E-01, mean: 1.23692915E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.31186938
2 0.89924 0.33158613
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010820657125563
Compensation charge over fine fft grid = 0.010809258207934
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03759
Atom # 2
-0.03758
Augmentation waves occupancies Rhoij:
Atom # 1
1.06873
Atom # 2
1.06871
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 45.045E-15; max= 47.473E-15
reduced coordinates (array xred) for 2 atoms
-0.000922995823 0.011189907766 0.002415256580
0.283503699747 0.000069611258 0.003471712852
rms dE/dt= 3.5707E-01; max dE/dt= 6.1784E-01; dE/dt below (all hartree)
1 0.617843398248 -0.023879864316 0.002224738181
2 -0.618160132834 0.023745906664 -0.002334347274
cartesian coordinates (angstrom) at end:
1 -0.00244214176498 0.02960722077945 0.00639049367408
2 0.75011848228639 0.00018418345626 0.00918575658000
cartesian forces (hartree/bohr) at end:
1 -0.12360035310822 0.00476257709799 -0.00045590854550
2 0.12360035310822 -0.00476257709799 0.00045590854550
frms,max,avg= 7.1414138E-02 1.2360035E-01 3.167E-05 1.340E-05 1.096E-05 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.35578516811231 0.24490154049054 -0.02344375803651
2 6.35578516811231 -0.24490154049054 0.02344375803651
frms,max,avg= 3.6722623E+00 6.3557852E+00 1.629E-03 6.888E-04 5.636E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43802 Average Vxc (hartree)= -0.26289
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43802 0.23153
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 5, image: 4, }
comment : Components of total free energy in Hartree
kinetic : 5.53314734758985E-01
hartree : 1.94664726928731E-01
xc : -5.73236530385833E-01
Ewald energy : -3.94215050171483E-01
psp_core : 6.17233244879084E-03
local_psp : -1.00597250065708E+00
spherical_terms : -6.32958874012575E-02
total_energy : -1.28256817447915E+00
total_energy_eV : -3.49004549223715E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, timimage: 5, image: 4, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.76034792627036E-01
Ewald energy : -3.94215050171483E-01
psp_core : 6.17233244879084E-03
xc_dc : -2.00309137578076E-02
spherical_terms : 1.54043949278806E-03
total_energy_dc : -1.28256798461475E+00
total_energy_dc_eV : -3.49004497558985E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.02719352E-03 sigma(3 2)= 2.38840276E-07
sigma(2 2)= 2.22645666E-03 sigma(3 1)= -6.34712215E-06
sigma(3 3)= 2.22833721E-03 sigma(2 1)= 6.62857256E-05
-Cartesian components of stress tensor (GPa) [Pressure= -5.3762E+01 GPa]
- sigma(1 1)= 3.02210718E+01 sigma(3 2)= 7.02692234E-03
- sigma(2 2)= 6.55046056E+01 sigma(3 1)= -1.86738749E-01
- sigma(3 3)= 6.55599330E+01 sigma(2 1)= 1.95019305E+00
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN) - CELL # 5/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 5, image: 5, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2826936324266 -1.283E+00 1.849E-04 4.669E-05 1.025E-03 1.249E-01
ETOT 2 -1.2827150452350 -2.141E-05 9.146E-10 2.663E-05 1.841E-03 1.230E-01
ETOT 3 -1.2827150304646 1.477E-08 5.594E-09 9.764E-06 4.134E-05 1.231E-01
ETOT 4 -1.2827150406276 -1.016E-08 1.056E-08 7.358E-08 7.299E-05 1.231E-01
ETOT 5 -1.2827150454129 -4.785E-09 3.971E-12 9.371E-09 2.328E-05 1.232E-01
ETOT 6 -1.2827150455606 -1.477E-10 1.703E-11 3.631E-10 2.290E-06 1.232E-01
ETOT 7 -1.2827150455678 -7.208E-12 2.231E-13 9.433E-11 5.733E-07 1.232E-01
ETOT 8 -1.2827150455696 -1.831E-12 1.586E-13 6.164E-12 3.054E-07 1.232E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.03156123E-03 sigma(3 2)= -1.10249422E-07
sigma(2 2)= 2.22842815E-03 sigma(3 1)= 3.04029680E-05
sigma(3 3)= 2.22807562E-03 sigma(2 1)= 5.70929916E-06
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 3.054E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 5, image: 5, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -1.831E-12, res2: 6.164E-12, residm: 1.586E-13, diffor: 3.054E-07, }
etotal : -1.28271505E+00
entropy : 0.00000000E+00
fermie : -4.37937967E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.03156123E-03, 5.70929916E-06, 3.04029680E-05, ]
- [ 5.70929916E-06, 2.22842815E-03, -1.10249422E-07, ]
- [ 3.04029680E-05, -1.10249422E-07, 2.22807562E-03, ]
pressure_GPa: -5.3821E+01
xred :
- [ -3.5010E-03, 4.1021E-03, 2.1671E-03, H]
- [ 2.8133E-01, 3.1362E-03, -2.9434E-03, H]
cartesian_forces: # hartree/bohr
- [ -1.23169807E-01, 4.10024646E-04, 2.18139115E-03, ]
- [ 1.23169807E-01, -4.10024646E-04, -2.18139115E-03, ]
force_length_stats: {min: 1.23189805E-01, max: 1.23189805E-01, mean: 1.23189805E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.31187835
2 0.89924 0.32565371
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010810028814515
Compensation charge over fine fft grid = 0.010797812976881
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03758
Atom # 2
-0.03758
Augmentation waves occupancies Rhoij:
Atom # 1
1.06768
Atom # 2
1.06766
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 15.116E-14; max= 15.861E-14
reduced coordinates (array xred) for 2 atoms
-0.003500994604 0.004102050542 0.002167086068
0.281334918402 0.003136188380 -0.002943401825
rms dE/dt= 3.5562E-01; max dE/dt= 6.1573E-01; dE/dt below (all hartree)
1 0.615731683438 -0.002112476199 -0.010892137676
2 -0.615966386990 0.001987770260 0.010921773861
cartesian coordinates (angstrom) at end:
1 -0.00926323275880 0.01085355827624 0.00573386278145
2 0.74438013399548 0.00829799706369 -0.00778790580743
cartesian forces (hartree/bohr) at end:
1 -0.12316980704284 0.00041002464594 0.00218139115362
2 0.12316980704284 -0.00041002464594 -0.00218139115362
frms,max,avg= 7.1123667E-02 1.2316981E-01 2.347E-05 1.247E-05 -2.964E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.33364560113102 0.02108431325368 0.11217163374848
2 6.33364560113102 -0.02108431325368 -0.11217163374848
frms,max,avg= 3.6573257E+00 6.3336456E+00 1.207E-03 6.413E-04 -1.524E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43794 Average Vxc (hartree)= -0.26292
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43794 0.23168
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 5, image: 5, }
comment : Components of total free energy in Hartree
kinetic : 5.52780211545586E-01
hartree : 1.94441657824223E-01
xc : -5.73115166674407E-01
Ewald energy : -3.94703910054569E-01
psp_core : 6.17233244879084E-03
local_psp : -1.00505894800708E+00
spherical_terms : -6.32322044222828E-02
total_energy : -1.28271602733974E+00
total_energy_eV : -3.49044782033158E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, timimage: 5, image: 5, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.75875933557637E-01
Ewald energy : -3.94703910054569E-01
psp_core : 6.17233244879084E-03
xc_dc : -1.98462865145057E-02
spherical_terms : 1.53875210830537E-03
total_energy_dc : -1.28271504556962E+00
total_energy_dc_eV : -3.49044514879922E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.03156123E-03 sigma(3 2)= -1.10249422E-07
sigma(2 2)= 2.22842815E-03 sigma(3 1)= 3.04029680E-05
sigma(3 3)= 2.22807562E-03 sigma(2 1)= 5.70929916E-06
-Cartesian components of stress tensor (GPa) [Pressure= -5.3821E+01 GPa]
- sigma(1 1)= 3.03495742E+01 sigma(3 2)= -3.24364943E-03
- sigma(2 2)= 6.55626086E+01 sigma(3 1)= 8.94486051E-01
- sigma(3 3)= 6.55522369E+01 sigma(2 1)= 1.67973352E-01
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN) - CELL # 6/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 5, image: 6, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2866274409113 -1.287E+00 1.558E-04 1.240E-04 7.031E-03 1.114E-01
ETOT 2 -1.2866453434782 -1.790E-05 1.160E-09 1.616E-05 1.631E-03 1.098E-01
ETOT 3 -1.2866457765855 -4.331E-07 3.401E-09 3.363E-06 4.607E-05 1.098E-01
ETOT 4 -1.2866459068672 -1.303E-07 1.522E-09 6.218E-08 4.697E-05 1.098E-01
ETOT 5 -1.2866459109034 -4.036E-09 3.567E-11 2.774E-09 4.546E-06 1.099E-01
ETOT 6 -1.2866459111044 -2.009E-10 1.928E-12 2.672E-10 1.766E-06 1.099E-01
ETOT 7 -1.2866459111255 -2.110E-11 2.246E-14 1.335E-11 3.185E-07 1.098E-01
ETOT 8 -1.2866459111265 -1.034E-12 4.112E-15 7.506E-13 4.753E-08 1.098E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.19116208E-03 sigma(3 2)= -7.17586067E-07
sigma(2 2)= 2.22634661E-03 sigma(3 1)= 2.77232733E-05
sigma(3 3)= 2.22652174E-03 sigma(2 1)= 3.42785927E-05
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 4.753E-08 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 5, image: 6, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -1.034E-12, res2: 7.506E-13, residm: 4.112E-15, diffor: 4.753E-08, }
etotal : -1.28664591E+00
entropy : 0.00000000E+00
fermie : -4.35456263E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.19116208E-03, 3.42785927E-05, 2.77232733E-05, ]
- [ 3.42785927E-05, 2.22634661E-03, -7.17586067E-07, ]
- [ 2.77232733E-05, -7.17586067E-07, 2.22652174E-03, ]
pressure_GPa: -5.5351E+01
xred :
- [ -3.8114E-03, -1.1439E-03, -9.3669E-04, H]
- [ 2.8771E-01, -7.5992E-03, -6.1567E-03, H]
cartesian_forces: # hartree/bohr
- [ -1.09849869E-01, 2.39431400E-03, 1.93646789E-03, ]
- [ 1.09849869E-01, -2.39431400E-03, -1.93646789E-03, ]
force_length_stats: {min: 1.09893022E-01, max: 1.09893022E-01, mean: 1.09893022E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.30395277
2 0.89924 0.30696241
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010512743725719
Compensation charge over fine fft grid = 0.010503209133827
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03755
Atom # 2
-0.03755
Augmentation waves occupancies Rhoij:
Atom # 1
1.03831
Atom # 2
1.03830
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 34.902E-16; max= 41.123E-16
reduced coordinates (array xred) for 2 atoms
-0.003811404271 -0.001143944865 -0.000936685257
0.287705981277 -0.007599249031 -0.006156654100
rms dE/dt= 3.1723E-01; max dE/dt= 5.4908E-01; dE/dt below (all hartree)
1 0.549084879538 -0.011919891578 -0.009638303237
2 -0.549413810948 0.012023248396 0.009726375613
cartesian coordinates (angstrom) at end:
1 -0.01008454136342 -0.00302674775220 -0.00247836244867
2 0.76123724033361 -0.02010674694885 -0.01628980515393
cartesian forces (hartree/bohr) at end:
1 -0.10984986904859 0.00239431399741 0.00193646788506
2 0.10984986904859 -0.00239431399741 -0.00193646788506
frms,max,avg= 6.3446766E-02 1.0984987E-01 3.289E-05 -1.034E-05 -8.807E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -5.64870690787415 0.12312056567686 0.09957717395544
2 5.64870690787415 -0.12312056567686 -0.09957717395544
frms,max,avg= 3.2625636E+00 5.6487069E+00 1.691E-03 -5.315E-04 -4.529E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43546 Average Vxc (hartree)= -0.26369
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43546 0.23609
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 5, image: 6, }
comment : Components of total free energy in Hartree
kinetic : 5.37537270763019E-01
hartree : 1.87948444063452E-01
xc : -5.69570278080773E-01
Ewald energy : -4.08922115814387E-01
psp_core : 6.17233244879084E-03
local_psp : -9.78359985909781E-01
spherical_terms : -6.14516027088552E-02
total_energy : -1.28664593523854E+00
total_energy_eV : -3.50114164356845E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, timimage: 5, image: 6, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.70912525069098E-01
Ewald energy : -4.08922115814387E-01
psp_core : 6.17233244879084E-03
xc_dc : -1.44751289909225E-02
spherical_terms : 1.49152629910854E-03
total_energy_dc : -1.28664591112651E+00
total_energy_dc_eV : -3.50114157795629E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.19116208E-03 sigma(3 2)= -7.17586067E-07
sigma(2 2)= 2.22634661E-03 sigma(3 1)= 2.77232733E-05
sigma(3 3)= 2.22652174E-03 sigma(2 1)= 3.42785927E-05
-Cartesian components of stress tensor (GPa) [Pressure= -5.5351E+01 GPa]
- sigma(1 1)= 3.50451923E+01 sigma(3 2)= -2.11121074E-02
- sigma(2 2)= 6.55013676E+01 sigma(3 1)= 8.15646723E-01
- sigma(3 3)= 6.55065200E+01 sigma(2 1)= 1.00851085E+00
------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN):
Moving images of the cell...
At PIMD time step 5, the temperature is 596.75702 K
Energy:
Internal energy (PRIMITIVE estimator) = -1.265684870 Ha
Internal energy (VIRIAL estimator) = -1.279721796 Ha
Stress tensor from PRIMITIVE estimator (Ha/Bohr^3):
0.000937957 0.000012245 0.000011202
0.000012245 0.002138948 0.000000368
0.000011202 0.000000368 0.002137615
Pressure (primitive estimator) = -51.138806548 GPa
Center of mass, in cartes. coordinates :
0.7086472998 0.0000000000 -0.0000000000
Center of mass, in reduced coordinates :
0.1417294600 0.0000000000 -0.0000000000
Atomic positions:
xred
-0.0006187910 -0.0005139513 0.0008093226
0.2861082884 0.0006435485 0.0035067777
xred_2img
0.0040852567 0.0020089962 0.0008968280
0.2830448352 0.0048676255 -0.0005180609
xred_3img
0.0008220877 -0.0089190829 0.0003901137
0.2830026377 -0.0078417001 -0.0031022953
xred_4img
-0.0009229958 0.0111899078 0.0024152566
0.2835036997 0.0000696113 0.0034717129
xred_5img
-0.0035009946 0.0041020505 0.0021670861
0.2813349184 0.0031361884 -0.0029434018
xred_6img
-0.0038114043 -0.0011439449 -0.0009366853
0.2877059813 -0.0075992490 -0.0061566541
Velocities:
vel
-0.0002527884 -0.0000966442 0.0002668351
0.0007971877 0.0002194213 0.0009224073
vel_2img
0.0009323213 0.0004569703 0.0003063822
0.0001001709 0.0012003413 -0.0002373853
vel_3img
0.0000614372 -0.0022507891 0.0001460959
0.0000343103 -0.0018138476 -0.0006957162
vel_4img
-0.0003793760 0.0026710478 0.0005786817
0.0000774899 0.0000412052 0.0008267146
vel_5img
-0.0010834354 0.0009954104 0.0005989695
-0.0003733733 0.0007505585 -0.0008215179
vel_6img
-0.0011070388 -0.0003638753 -0.0002616078
0.0011930945 -0.0018097986 -0.0016298589
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 2, nkpt: 1, mband: 2, nsppol: 1, nspinor: 1, nspden: 1, mpw: 41, }
cutoff_energies: {ecut: 5.0, pawecutdg: 8.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
================================================================================
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN) - TIME STEP 1
================================================================================
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN) - CELL # 1/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, timimage: 1, image: 1, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2822649981871 -1.282E+00 1.989E-04 1.058E-01 1.207E-01 1.207E-01
ETOT 2 -1.2819077873356 3.572E-04 1.294E-08 1.203E-02 3.140E-03 1.238E-01
ETOT 3 -1.2818255557923 8.223E-05 1.340E-05 5.622E-05 1.621E-03 1.254E-01
ETOT 4 -1.2818277553080 -2.200E-06 2.213E-08 5.718E-06 8.847E-04 1.263E-01
ETOT 5 -1.2818278560865 -1.008E-07 6.782E-09 3.940E-07 7.941E-05 1.262E-01
ETOT 6 -1.2818278696808 -1.359E-08 4.009E-10 6.426E-08 1.211E-05 1.262E-01
ETOT 7 -1.2818278746580 -4.977E-09 1.301E-11 3.184E-09 1.246E-06 1.262E-01
ETOT 8 -1.2818278746568 1.173E-12 6.097E-12 4.514E-11 8.411E-07 1.262E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.95990054E-04 sigma(3 2)= -5.11943578E-11
sigma(2 2)= 2.22890122E-03 sigma(3 1)= -2.29873454E-13
sigma(3 3)= 2.22890118E-03 sigma(2 1)= -3.61172145E-12
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 8.411E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 2, timimage: 1, image: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: 1.173E-12, res2: 4.514E-11, residm: 6.097E-12, diffor: 8.411E-07, }
etotal : -1.28182787E+00
entropy : 0.00000000E+00
fermie : -4.38473907E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.95990054E-04, -3.61172145E-12, -2.29873454E-13, ]
- [ -3.61172145E-12, 2.22890122E-03, -5.11943578E-11, ]
- [ -2.29873454E-13, -5.11943578E-11, 2.22890118E-03, ]
pressure_GPa: -5.3485E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 2.8346E-01, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -1.26209491E-01, -5.34253026E-10, -4.76434691E-10, ]
- [ 1.26209491E-01, 5.34253026E-10, 4.76434691E-10, ]
force_length_stats: {min: 1.26209491E-01, max: 1.26209491E-01, mean: 1.26209491E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.31046301
2 0.89924 0.33321312
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010874959859506
Compensation charge over fine fft grid = 0.010862578499939
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03759
Atom # 2
-0.03759
Augmentation waves occupancies Rhoij:
Atom # 1
1.07409
Atom # 2
1.07407
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 60.944E-13; max= 60.968E-13
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.283458919933 0.000000000000 0.000000000000
rms dE/dt= 3.6434E-01; max dE/dt= 6.3088E-01; dE/dt below (all hartree)
1 0.630877483032 -0.000000026328 0.000000006236
2 -0.631217429248 -0.000000031670 0.000000001471
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.75000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.12620949122804 -0.00000000053425 -0.00000000047643
2 0.12620949122804 0.00000000053425 0.00000000047643
frms,max,avg= 7.2867084E-02 1.2620949E-01 3.399E-05 5.800E-09 -7.707E-10 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.48995243338689 -0.00000002747239 -0.00000002449925
2 6.48995243338689 0.00000002747239 0.00000002449925
frms,max,avg= 3.7469758E+00 6.4899524E+00 1.748E-03 2.982E-07 -3.963E-08 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43847 Average Vxc (hartree)= -0.26275
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43847 0.23075
--- !EnergyTerms
iteration_state : {dtset: 2, timimage: 1, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 5.56075105578985E-01
hartree : 1.95846789328636E-01
xc : -5.73879820394429E-01
Ewald energy : -3.91592085355655E-01
psp_core : 6.17233244879084E-03
local_psp : -1.01083197264131E+00
spherical_terms : -6.36212857051166E-02
total_energy : -1.28183093674010E+00
total_energy_eV : -3.48803936632581E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 2, timimage: 1, image: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.76947814963937E-01
Ewald energy : -3.91592085355655E-01
psp_core : 6.17233244879084E-03
xc_dc : -2.10093663822085E-02
spherical_terms : 1.54905959621726E-03
total_energy_dc : -1.28182787465679E+00
total_energy_dc_eV : -3.48803103397340E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.95990054E-04 sigma(3 2)= -5.11943578E-11
sigma(2 2)= 2.22890122E-03 sigma(3 1)= -2.29873454E-13
sigma(3 3)= 2.22890118E-03 sigma(2 1)= -3.61172145E-12
-Cartesian components of stress tensor (GPa) [Pressure= -5.3485E+01 GPa]
- sigma(1 1)= 2.93030341E+01 sigma(3 2)= -1.50618975E-06
- sigma(2 2)= 6.55765269E+01 sigma(3 1)= -6.76310936E-09
- sigma(3 3)= 6.55765258E+01 sigma(2 1)= -1.06260496E-07
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN) - CELL # 2/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, timimage: 1, image: 2, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2822649981871 -1.282E+00 1.989E-04 1.058E-01 1.207E-01 1.207E-01
ETOT 2 -1.2819077873356 3.572E-04 1.294E-08 1.203E-02 3.140E-03 1.238E-01
ETOT 3 -1.2818255557923 8.223E-05 1.340E-05 5.622E-05 1.621E-03 1.254E-01
ETOT 4 -1.2818277553080 -2.200E-06 2.213E-08 5.718E-06 8.847E-04 1.263E-01
ETOT 5 -1.2818278560865 -1.008E-07 6.782E-09 3.940E-07 7.941E-05 1.262E-01
ETOT 6 -1.2818278696808 -1.359E-08 4.009E-10 6.426E-08 1.211E-05 1.262E-01
ETOT 7 -1.2818278746580 -4.977E-09 1.301E-11 3.184E-09 1.246E-06 1.262E-01
ETOT 8 -1.2818278746568 1.173E-12 6.097E-12 4.514E-11 8.411E-07 1.262E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.95990054E-04 sigma(3 2)= -5.11943578E-11
sigma(2 2)= 2.22890122E-03 sigma(3 1)= -2.29873454E-13
sigma(3 3)= 2.22890118E-03 sigma(2 1)= -3.61172145E-12
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 8.411E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 2, timimage: 1, image: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: 1.173E-12, res2: 4.514E-11, residm: 6.097E-12, diffor: 8.411E-07, }
etotal : -1.28182787E+00
entropy : 0.00000000E+00
fermie : -4.38473907E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.95990054E-04, -3.61172145E-12, -2.29873454E-13, ]
- [ -3.61172145E-12, 2.22890122E-03, -5.11943578E-11, ]
- [ -2.29873454E-13, -5.11943578E-11, 2.22890118E-03, ]
pressure_GPa: -5.3485E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 2.8346E-01, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -1.26209491E-01, -5.34253026E-10, -4.76434691E-10, ]
- [ 1.26209491E-01, 5.34253026E-10, 4.76434691E-10, ]
force_length_stats: {min: 1.26209491E-01, max: 1.26209491E-01, mean: 1.26209491E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.31046301
2 0.89924 0.33321312
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010874959859506
Compensation charge over fine fft grid = 0.010862578499939
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03759
Atom # 2
-0.03759
Augmentation waves occupancies Rhoij:
Atom # 1
1.07409
Atom # 2
1.07407
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 60.944E-13; max= 60.968E-13
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.283458919933 0.000000000000 0.000000000000
rms dE/dt= 3.6434E-01; max dE/dt= 6.3088E-01; dE/dt below (all hartree)
1 0.630877483032 -0.000000026328 0.000000006236
2 -0.631217429248 -0.000000031670 0.000000001471
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.75000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.12620949122804 -0.00000000053425 -0.00000000047643
2 0.12620949122804 0.00000000053425 0.00000000047643
frms,max,avg= 7.2867084E-02 1.2620949E-01 3.399E-05 5.800E-09 -7.707E-10 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.48995243338689 -0.00000002747239 -0.00000002449925
2 6.48995243338689 0.00000002747239 0.00000002449925
frms,max,avg= 3.7469758E+00 6.4899524E+00 1.748E-03 2.982E-07 -3.963E-08 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43847 Average Vxc (hartree)= -0.26275
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43847 0.23075
--- !EnergyTerms
iteration_state : {dtset: 2, timimage: 1, image: 2, }
comment : Components of total free energy in Hartree
kinetic : 5.56075105578985E-01
hartree : 1.95846789328636E-01
xc : -5.73879820394429E-01
Ewald energy : -3.91592085355655E-01
psp_core : 6.17233244879084E-03
local_psp : -1.01083197264131E+00
spherical_terms : -6.36212857051166E-02
total_energy : -1.28183093674010E+00
total_energy_eV : -3.48803936632581E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 2, timimage: 1, image: 2, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.76947814963937E-01
Ewald energy : -3.91592085355655E-01
psp_core : 6.17233244879084E-03
xc_dc : -2.10093663822085E-02
spherical_terms : 1.54905959621726E-03
total_energy_dc : -1.28182787465679E+00
total_energy_dc_eV : -3.48803103397340E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.95990054E-04 sigma(3 2)= -5.11943578E-11
sigma(2 2)= 2.22890122E-03 sigma(3 1)= -2.29873454E-13
sigma(3 3)= 2.22890118E-03 sigma(2 1)= -3.61172145E-12
-Cartesian components of stress tensor (GPa) [Pressure= -5.3485E+01 GPa]
- sigma(1 1)= 2.93030341E+01 sigma(3 2)= -1.50618975E-06
- sigma(2 2)= 6.55765269E+01 sigma(3 1)= -6.76310936E-09
- sigma(3 3)= 6.55765258E+01 sigma(2 1)= -1.06260496E-07
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN) - CELL # 3/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, timimage: 1, image: 3, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2822649981871 -1.282E+00 1.989E-04 1.058E-01 1.207E-01 1.207E-01
ETOT 2 -1.2819077873356 3.572E-04 1.294E-08 1.203E-02 3.140E-03 1.238E-01
ETOT 3 -1.2818255557923 8.223E-05 1.340E-05 5.622E-05 1.621E-03 1.254E-01
ETOT 4 -1.2818277553080 -2.200E-06 2.213E-08 5.718E-06 8.847E-04 1.263E-01
ETOT 5 -1.2818278560865 -1.008E-07 6.782E-09 3.940E-07 7.941E-05 1.262E-01
ETOT 6 -1.2818278696808 -1.359E-08 4.009E-10 6.426E-08 1.211E-05 1.262E-01
ETOT 7 -1.2818278746580 -4.977E-09 1.301E-11 3.184E-09 1.246E-06 1.262E-01
ETOT 8 -1.2818278746568 1.173E-12 6.097E-12 4.514E-11 8.411E-07 1.262E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.95990054E-04 sigma(3 2)= -5.11943578E-11
sigma(2 2)= 2.22890122E-03 sigma(3 1)= -2.29873454E-13
sigma(3 3)= 2.22890118E-03 sigma(2 1)= -3.61172145E-12
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 8.411E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 2, timimage: 1, image: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: 1.173E-12, res2: 4.514E-11, residm: 6.097E-12, diffor: 8.411E-07, }
etotal : -1.28182787E+00
entropy : 0.00000000E+00
fermie : -4.38473907E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.95990054E-04, -3.61172145E-12, -2.29873454E-13, ]
- [ -3.61172145E-12, 2.22890122E-03, -5.11943578E-11, ]
- [ -2.29873454E-13, -5.11943578E-11, 2.22890118E-03, ]
pressure_GPa: -5.3485E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 2.8346E-01, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -1.26209491E-01, -5.34253026E-10, -4.76434691E-10, ]
- [ 1.26209491E-01, 5.34253026E-10, 4.76434691E-10, ]
force_length_stats: {min: 1.26209491E-01, max: 1.26209491E-01, mean: 1.26209491E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.31046301
2 0.89924 0.33321312
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010874959859506
Compensation charge over fine fft grid = 0.010862578499939
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03759
Atom # 2
-0.03759
Augmentation waves occupancies Rhoij:
Atom # 1
1.07409
Atom # 2
1.07407
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 60.944E-13; max= 60.968E-13
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.283458919933 0.000000000000 0.000000000000
rms dE/dt= 3.6434E-01; max dE/dt= 6.3088E-01; dE/dt below (all hartree)
1 0.630877483032 -0.000000026328 0.000000006236
2 -0.631217429248 -0.000000031670 0.000000001471
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.75000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.12620949122804 -0.00000000053425 -0.00000000047643
2 0.12620949122804 0.00000000053425 0.00000000047643
frms,max,avg= 7.2867084E-02 1.2620949E-01 3.399E-05 5.800E-09 -7.707E-10 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.48995243338689 -0.00000002747239 -0.00000002449925
2 6.48995243338689 0.00000002747239 0.00000002449925
frms,max,avg= 3.7469758E+00 6.4899524E+00 1.748E-03 2.982E-07 -3.963E-08 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43847 Average Vxc (hartree)= -0.26275
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43847 0.23075
--- !EnergyTerms
iteration_state : {dtset: 2, timimage: 1, image: 3, }
comment : Components of total free energy in Hartree
kinetic : 5.56075105578985E-01
hartree : 1.95846789328636E-01
xc : -5.73879820394429E-01
Ewald energy : -3.91592085355655E-01
psp_core : 6.17233244879084E-03
local_psp : -1.01083197264131E+00
spherical_terms : -6.36212857051166E-02
total_energy : -1.28183093674010E+00
total_energy_eV : -3.48803936632581E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 2, timimage: 1, image: 3, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.76947814963937E-01
Ewald energy : -3.91592085355655E-01
psp_core : 6.17233244879084E-03
xc_dc : -2.10093663822085E-02
spherical_terms : 1.54905959621726E-03
total_energy_dc : -1.28182787465679E+00
total_energy_dc_eV : -3.48803103397340E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.95990054E-04 sigma(3 2)= -5.11943578E-11
sigma(2 2)= 2.22890122E-03 sigma(3 1)= -2.29873454E-13
sigma(3 3)= 2.22890118E-03 sigma(2 1)= -3.61172145E-12
-Cartesian components of stress tensor (GPa) [Pressure= -5.3485E+01 GPa]
- sigma(1 1)= 2.93030341E+01 sigma(3 2)= -1.50618975E-06
- sigma(2 2)= 6.55765269E+01 sigma(3 1)= -6.76310936E-09
- sigma(3 3)= 6.55765258E+01 sigma(2 1)= -1.06260496E-07
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN) - CELL # 4/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, timimage: 1, image: 4, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2822649981871 -1.282E+00 1.989E-04 1.058E-01 1.207E-01 1.207E-01
ETOT 2 -1.2819077873356 3.572E-04 1.294E-08 1.203E-02 3.140E-03 1.238E-01
ETOT 3 -1.2818255557923 8.223E-05 1.340E-05 5.622E-05 1.621E-03 1.254E-01
ETOT 4 -1.2818277553080 -2.200E-06 2.213E-08 5.718E-06 8.847E-04 1.263E-01
ETOT 5 -1.2818278560865 -1.008E-07 6.782E-09 3.940E-07 7.941E-05 1.262E-01
ETOT 6 -1.2818278696808 -1.359E-08 4.009E-10 6.426E-08 1.211E-05 1.262E-01
ETOT 7 -1.2818278746580 -4.977E-09 1.301E-11 3.184E-09 1.246E-06 1.262E-01
ETOT 8 -1.2818278746568 1.173E-12 6.097E-12 4.514E-11 8.411E-07 1.262E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.95990054E-04 sigma(3 2)= -5.11943578E-11
sigma(2 2)= 2.22890122E-03 sigma(3 1)= -2.29873454E-13
sigma(3 3)= 2.22890118E-03 sigma(2 1)= -3.61172145E-12
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 8.411E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 2, timimage: 1, image: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: 1.173E-12, res2: 4.514E-11, residm: 6.097E-12, diffor: 8.411E-07, }
etotal : -1.28182787E+00
entropy : 0.00000000E+00
fermie : -4.38473907E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.95990054E-04, -3.61172145E-12, -2.29873454E-13, ]
- [ -3.61172145E-12, 2.22890122E-03, -5.11943578E-11, ]
- [ -2.29873454E-13, -5.11943578E-11, 2.22890118E-03, ]
pressure_GPa: -5.3485E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 2.8346E-01, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -1.26209491E-01, -5.34253026E-10, -4.76434691E-10, ]
- [ 1.26209491E-01, 5.34253026E-10, 4.76434691E-10, ]
force_length_stats: {min: 1.26209491E-01, max: 1.26209491E-01, mean: 1.26209491E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.31046301
2 0.89924 0.33321312
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010874959859506
Compensation charge over fine fft grid = 0.010862578499939
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03759
Atom # 2
-0.03759
Augmentation waves occupancies Rhoij:
Atom # 1
1.07409
Atom # 2
1.07407
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 60.944E-13; max= 60.968E-13
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.283458919933 0.000000000000 0.000000000000
rms dE/dt= 3.6434E-01; max dE/dt= 6.3088E-01; dE/dt below (all hartree)
1 0.630877483032 -0.000000026328 0.000000006236
2 -0.631217429248 -0.000000031670 0.000000001471
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.75000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.12620949122804 -0.00000000053425 -0.00000000047643
2 0.12620949122804 0.00000000053425 0.00000000047643
frms,max,avg= 7.2867084E-02 1.2620949E-01 3.399E-05 5.800E-09 -7.707E-10 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.48995243338689 -0.00000002747239 -0.00000002449925
2 6.48995243338689 0.00000002747239 0.00000002449925
frms,max,avg= 3.7469758E+00 6.4899524E+00 1.748E-03 2.982E-07 -3.963E-08 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43847 Average Vxc (hartree)= -0.26275
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43847 0.23075
--- !EnergyTerms
iteration_state : {dtset: 2, timimage: 1, image: 4, }
comment : Components of total free energy in Hartree
kinetic : 5.56075105578985E-01
hartree : 1.95846789328636E-01
xc : -5.73879820394429E-01
Ewald energy : -3.91592085355655E-01
psp_core : 6.17233244879084E-03
local_psp : -1.01083197264131E+00
spherical_terms : -6.36212857051166E-02
total_energy : -1.28183093674010E+00
total_energy_eV : -3.48803936632581E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 2, timimage: 1, image: 4, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.76947814963937E-01
Ewald energy : -3.91592085355655E-01
psp_core : 6.17233244879084E-03
xc_dc : -2.10093663822085E-02
spherical_terms : 1.54905959621726E-03
total_energy_dc : -1.28182787465679E+00
total_energy_dc_eV : -3.48803103397340E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.95990054E-04 sigma(3 2)= -5.11943578E-11
sigma(2 2)= 2.22890122E-03 sigma(3 1)= -2.29873454E-13
sigma(3 3)= 2.22890118E-03 sigma(2 1)= -3.61172145E-12
-Cartesian components of stress tensor (GPa) [Pressure= -5.3485E+01 GPa]
- sigma(1 1)= 2.93030341E+01 sigma(3 2)= -1.50618975E-06
- sigma(2 2)= 6.55765269E+01 sigma(3 1)= -6.76310936E-09
- sigma(3 3)= 6.55765258E+01 sigma(2 1)= -1.06260496E-07
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN) - CELL # 5/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, timimage: 1, image: 5, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2822649981871 -1.282E+00 1.989E-04 1.058E-01 1.207E-01 1.207E-01
ETOT 2 -1.2819077873356 3.572E-04 1.294E-08 1.203E-02 3.140E-03 1.238E-01
ETOT 3 -1.2818255557923 8.223E-05 1.340E-05 5.622E-05 1.621E-03 1.254E-01
ETOT 4 -1.2818277553080 -2.200E-06 2.213E-08 5.718E-06 8.847E-04 1.263E-01
ETOT 5 -1.2818278560865 -1.008E-07 6.782E-09 3.940E-07 7.941E-05 1.262E-01
ETOT 6 -1.2818278696808 -1.359E-08 4.009E-10 6.426E-08 1.211E-05 1.262E-01
ETOT 7 -1.2818278746580 -4.977E-09 1.301E-11 3.184E-09 1.246E-06 1.262E-01
ETOT 8 -1.2818278746568 1.173E-12 6.097E-12 4.514E-11 8.411E-07 1.262E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.95990054E-04 sigma(3 2)= -5.11943578E-11
sigma(2 2)= 2.22890122E-03 sigma(3 1)= -2.29873454E-13
sigma(3 3)= 2.22890118E-03 sigma(2 1)= -3.61172145E-12
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 8.411E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 2, timimage: 1, image: 5, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: 1.173E-12, res2: 4.514E-11, residm: 6.097E-12, diffor: 8.411E-07, }
etotal : -1.28182787E+00
entropy : 0.00000000E+00
fermie : -4.38473907E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.95990054E-04, -3.61172145E-12, -2.29873454E-13, ]
- [ -3.61172145E-12, 2.22890122E-03, -5.11943578E-11, ]
- [ -2.29873454E-13, -5.11943578E-11, 2.22890118E-03, ]
pressure_GPa: -5.3485E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 2.8346E-01, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -1.26209491E-01, -5.34253026E-10, -4.76434691E-10, ]
- [ 1.26209491E-01, 5.34253026E-10, 4.76434691E-10, ]
force_length_stats: {min: 1.26209491E-01, max: 1.26209491E-01, mean: 1.26209491E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.31046301
2 0.89924 0.33321312
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010874959859506
Compensation charge over fine fft grid = 0.010862578499939
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03759
Atom # 2
-0.03759
Augmentation waves occupancies Rhoij:
Atom # 1
1.07409
Atom # 2
1.07407
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 60.944E-13; max= 60.968E-13
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.283458919933 0.000000000000 0.000000000000
rms dE/dt= 3.6434E-01; max dE/dt= 6.3088E-01; dE/dt below (all hartree)
1 0.630877483032 -0.000000026328 0.000000006236
2 -0.631217429248 -0.000000031670 0.000000001471
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.75000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.12620949122804 -0.00000000053425 -0.00000000047643
2 0.12620949122804 0.00000000053425 0.00000000047643
frms,max,avg= 7.2867084E-02 1.2620949E-01 3.399E-05 5.800E-09 -7.707E-10 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.48995243338689 -0.00000002747239 -0.00000002449925
2 6.48995243338689 0.00000002747239 0.00000002449925
frms,max,avg= 3.7469758E+00 6.4899524E+00 1.748E-03 2.982E-07 -3.963E-08 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43847 Average Vxc (hartree)= -0.26275
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43847 0.23075
--- !EnergyTerms
iteration_state : {dtset: 2, timimage: 1, image: 5, }
comment : Components of total free energy in Hartree
kinetic : 5.56075105578985E-01
hartree : 1.95846789328636E-01
xc : -5.73879820394429E-01
Ewald energy : -3.91592085355655E-01
psp_core : 6.17233244879084E-03
local_psp : -1.01083197264131E+00
spherical_terms : -6.36212857051166E-02
total_energy : -1.28183093674010E+00
total_energy_eV : -3.48803936632581E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 2, timimage: 1, image: 5, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.76947814963937E-01
Ewald energy : -3.91592085355655E-01
psp_core : 6.17233244879084E-03
xc_dc : -2.10093663822085E-02
spherical_terms : 1.54905959621726E-03
total_energy_dc : -1.28182787465679E+00
total_energy_dc_eV : -3.48803103397340E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.95990054E-04 sigma(3 2)= -5.11943578E-11
sigma(2 2)= 2.22890122E-03 sigma(3 1)= -2.29873454E-13
sigma(3 3)= 2.22890118E-03 sigma(2 1)= -3.61172145E-12
-Cartesian components of stress tensor (GPa) [Pressure= -5.3485E+01 GPa]
- sigma(1 1)= 2.93030341E+01 sigma(3 2)= -1.50618975E-06
- sigma(2 2)= 6.55765269E+01 sigma(3 1)= -6.76310936E-09
- sigma(3 3)= 6.55765258E+01 sigma(2 1)= -1.06260496E-07
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN) - CELL # 6/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, timimage: 1, image: 6, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2822649981871 -1.282E+00 1.989E-04 1.058E-01 1.207E-01 1.207E-01
ETOT 2 -1.2819077873356 3.572E-04 1.294E-08 1.203E-02 3.140E-03 1.238E-01
ETOT 3 -1.2818255557923 8.223E-05 1.340E-05 5.622E-05 1.621E-03 1.254E-01
ETOT 4 -1.2818277553080 -2.200E-06 2.213E-08 5.718E-06 8.847E-04 1.263E-01
ETOT 5 -1.2818278560865 -1.008E-07 6.782E-09 3.940E-07 7.941E-05 1.262E-01
ETOT 6 -1.2818278696808 -1.359E-08 4.009E-10 6.426E-08 1.211E-05 1.262E-01
ETOT 7 -1.2818278746580 -4.977E-09 1.301E-11 3.184E-09 1.246E-06 1.262E-01
ETOT 8 -1.2818278746568 1.173E-12 6.097E-12 4.514E-11 8.411E-07 1.262E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.95990054E-04 sigma(3 2)= -5.11943578E-11
sigma(2 2)= 2.22890122E-03 sigma(3 1)= -2.29873454E-13
sigma(3 3)= 2.22890118E-03 sigma(2 1)= -3.61172145E-12
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 8.411E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 2, timimage: 1, image: 6, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: 1.173E-12, res2: 4.514E-11, residm: 6.097E-12, diffor: 8.411E-07, }
etotal : -1.28182787E+00
entropy : 0.00000000E+00
fermie : -4.38473907E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.95990054E-04, -3.61172145E-12, -2.29873454E-13, ]
- [ -3.61172145E-12, 2.22890122E-03, -5.11943578E-11, ]
- [ -2.29873454E-13, -5.11943578E-11, 2.22890118E-03, ]
pressure_GPa: -5.3485E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 2.8346E-01, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -1.26209491E-01, -5.34253026E-10, -4.76434691E-10, ]
- [ 1.26209491E-01, 5.34253026E-10, 4.76434691E-10, ]
force_length_stats: {min: 1.26209491E-01, max: 1.26209491E-01, mean: 1.26209491E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.31046301
2 0.89924 0.33321312
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010874959859506
Compensation charge over fine fft grid = 0.010862578499939
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03759
Atom # 2
-0.03759
Augmentation waves occupancies Rhoij:
Atom # 1
1.07409
Atom # 2
1.07407
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 60.944E-13; max= 60.968E-13
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.283458919933 0.000000000000 0.000000000000
rms dE/dt= 3.6434E-01; max dE/dt= 6.3088E-01; dE/dt below (all hartree)
1 0.630877483032 -0.000000026328 0.000000006236
2 -0.631217429248 -0.000000031670 0.000000001471
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.75000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.12620949122804 -0.00000000053425 -0.00000000047643
2 0.12620949122804 0.00000000053425 0.00000000047643
frms,max,avg= 7.2867084E-02 1.2620949E-01 3.399E-05 5.800E-09 -7.707E-10 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.48995243338689 -0.00000002747239 -0.00000002449925
2 6.48995243338689 0.00000002747239 0.00000002449925
frms,max,avg= 3.7469758E+00 6.4899524E+00 1.748E-03 2.982E-07 -3.963E-08 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43847 Average Vxc (hartree)= -0.26275
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43847 0.23075
--- !EnergyTerms
iteration_state : {dtset: 2, timimage: 1, image: 6, }
comment : Components of total free energy in Hartree
kinetic : 5.56075105578985E-01
hartree : 1.95846789328636E-01
xc : -5.73879820394429E-01
Ewald energy : -3.91592085355655E-01
psp_core : 6.17233244879084E-03
local_psp : -1.01083197264131E+00
spherical_terms : -6.36212857051166E-02
total_energy : -1.28183093674010E+00
total_energy_eV : -3.48803936632581E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 2, timimage: 1, image: 6, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.76947814963937E-01
Ewald energy : -3.91592085355655E-01
psp_core : 6.17233244879084E-03
xc_dc : -2.10093663822085E-02
spherical_terms : 1.54905959621726E-03
total_energy_dc : -1.28182787465679E+00
total_energy_dc_eV : -3.48803103397340E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.95990054E-04 sigma(3 2)= -5.11943578E-11
sigma(2 2)= 2.22890122E-03 sigma(3 1)= -2.29873454E-13
sigma(3 3)= 2.22890118E-03 sigma(2 1)= -3.61172145E-12
-Cartesian components of stress tensor (GPa) [Pressure= -5.3485E+01 GPa]
- sigma(1 1)= 2.93030341E+01 sigma(3 2)= -1.50618975E-06
- sigma(2 2)= 6.55765269E+01 sigma(3 1)= -6.76310936E-09
- sigma(3 3)= 6.55765258E+01 sigma(2 1)= -1.06260496E-07
------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN):
Moving images of the cell...
This is a PIMD calculation from scratch
In the initial configuration, the temperature is 600.00000 K
At PIMD time step 1, the temperature is 601.20485 K
Energy:
Internal energy (PRIMITIVE estimator) = -1.264727071 Ha
Internal energy (VIRIAL estimator) = -1.278977741 Ha
Stress tensor from PRIMITIVE estimator (Ha/Bohr^3):
0.000904786 -0.000000000 -0.000000000
-0.000000000 0.002137697 -0.000000000
-0.000000000 -0.000000000 0.002137697
Pressure (primitive estimator) = -50.802040056 GPa
Center of mass, in cartes. coordinates :
0.7086472998 0.0000000000 0.0000000000
Center of mass, in reduced coordinates :
0.1417294600 0.0000000000 0.0000000000
Atomic positions:
xred
0.0000000000 0.0000000000 0.0000000000
0.2834589199 0.0000000000 0.0000000000
xred_2img
0.0000000000 0.0000000000 0.0000000000
0.2834589199 0.0000000000 0.0000000000
xred_3img
0.0000000000 0.0000000000 0.0000000000
0.2834589199 0.0000000000 0.0000000000
xred_4img
0.0000000000 0.0000000000 0.0000000000
0.2834589199 0.0000000000 0.0000000000
xred_5img
0.0000000000 0.0000000000 0.0000000000
0.2834589199 0.0000000000 0.0000000000
xred_6img
0.0000000000 0.0000000000 0.0000000000
0.2834589199 0.0000000000 0.0000000000
Velocities:
vel
-0.0006777117 -0.0019944111 -0.0014065957
-0.0006727262 0.0005594096 0.0003448615
vel_2img
-0.0004145821 -0.0002475147 -0.0003182920
-0.0006025129 -0.0013204412 -0.0002015945
vel_3img
-0.0006086651 0.0009236797 0.0001543781
-0.0000370265 0.0000377275 -0.0011551001
vel_4img
0.0025446974 0.0005712514 -0.0001771186
-0.0005361787 0.0003578260 0.0010196745
vel_5img
0.0002214596 0.0011179186 0.0010032575
0.0005673012 -0.0007013872 0.0012656851
vel_6img
-0.0007845308 0.0008131275 0.0003042427
0.0014148933 0.0003712698 -0.0004971100
================================================================================
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN) - TIME STEP 2
================================================================================
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN) - CELL # 1/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, timimage: 2, image: 1, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2818211115503 -1.282E+00 2.005E-04 5.605E-05 1.276E-01 1.276E-01
ETOT 2 -1.2818413102339 -2.020E-05 1.090E-09 3.645E-05 1.644E-03 1.260E-01
ETOT 3 -1.2818413252235 -1.499E-08 9.059E-09 1.241E-05 4.828E-05 1.260E-01
ETOT 4 -1.2818413368543 -1.163E-08 1.618E-08 5.763E-08 8.641E-05 1.261E-01
ETOT 5 -1.2818413421115 -5.257E-09 9.555E-12 1.558E-08 2.759E-05 1.262E-01
ETOT 6 -1.2818413423049 -1.934E-10 3.447E-11 1.525E-09 3.785E-06 1.262E-01
ETOT 7 -1.2818413422938 1.106E-11 1.612E-12 1.761E-10 3.862E-07 1.262E-01
ETOT 8 -1.2818413422955 -1.696E-12 3.631E-13 1.486E-11 4.877E-07 1.262E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.96748269E-04 sigma(3 2)= -1.07810324E-07
sigma(2 2)= 2.22879162E-03 sigma(3 1)= -1.06568296E-05
sigma(3 3)= 2.22884638E-03 sigma(2 1)= -1.55396853E-05
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 4.877E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 2, timimage: 2, image: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -1.696E-12, res2: 1.486E-11, residm: 3.631E-13, diffor: 4.877E-07, }
etotal : -1.28184134E+00
entropy : 0.00000000E+00
fermie : -4.38464812E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.96748269E-04, -1.55396853E-05, -1.06568296E-05, ]
- [ -1.55396853E-05, 2.22879162E-03, -1.07810324E-07, ]
- [ -1.06568296E-05, -1.07810324E-07, 2.22884638E-03, ]
pressure_GPa: -5.3491E+01
xred :
- [ -6.7771E-04, -1.9944E-03, -1.4066E-03, H]
- [ 2.8279E-01, 5.5941E-04, 3.4486E-04, H]
cartesian_forces: # hartree/bohr
- [ -1.26153212E-01, -1.12172170E-03, -7.69257231E-04, ]
- [ 1.26153212E-01, 1.12172170E-03, 7.69257231E-04, ]
force_length_stats: {min: 1.26160545E-01, max: 1.26160545E-01, mean: 1.26160545E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.31106432
2 0.89924 0.33256671
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010873900472759
Compensation charge over fine fft grid = 0.010861442642911
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03759
Atom # 2
-0.03759
Augmentation waves occupancies Rhoij:
Atom # 1
1.07399
Atom # 2
1.07397
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 35.538E-14; max= 36.306E-14
reduced coordinates (array xred) for 2 atoms
-0.000677711680 -0.001994411067 -0.001406595650
0.282786193750 0.000559409560 0.000344861485
rms dE/dt= 3.6419E-01; max dE/dt= 6.3061E-01; dE/dt below (all hartree)
1 0.630611802937 0.005616581380 0.003852437505
2 -0.630920321129 -0.005600635634 -0.003840134803
cartesian coordinates (angstrom) at end:
1 -0.00179314787628 -0.00527698440535 -0.00372169179892
2 0.74822004318321 0.00148013394840 0.00091246418962
cartesian forces (hartree/bohr) at end:
1 -0.12615321240661 -0.00112172170140 -0.00076925723080
2 0.12615321240661 0.00112172170140 0.00076925723080
frms,max,avg= 7.2838824E-02 1.2615321E-01 3.085E-05 -1.595E-06 -1.230E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.48705846027462 -0.05768124421370 -0.03955679393351
2 6.48705846027462 0.05768124421370 0.03955679393351
frms,max,avg= 3.7455226E+00 6.4870585E+00 1.586E-03 -8.200E-05 -6.326E-05 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43846 Average Vxc (hartree)= -0.26275
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43846 0.23077
--- !EnergyTerms
iteration_state : {dtset: 2, timimage: 2, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 5.56023044849091E-01
hartree : 1.95823808115739E-01
xc : -5.73867435308978E-01
Ewald energy : -3.91642638122123E-01
psp_core : 6.17233244879084E-03
local_psp : -1.01073739727794E+00
spherical_terms : -6.36149371289174E-02
total_energy : -1.28184322242433E+00
total_energy_eV : -3.48807279737279E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 2, timimage: 2, image: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.76929623704573E-01
Ewald energy : -3.91642638122123E-01
psp_core : 6.17233244879084E-03
xc_dc : -2.09903043640891E-02
spherical_terms : 1.54889144647061E-03
total_energy_dc : -1.28184134229552E+00
total_energy_dc_eV : -3.48806768128211E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.96748269E-04 sigma(3 2)= -1.07810324E-07
sigma(2 2)= 2.22879162E-03 sigma(3 1)= -1.06568296E-05
sigma(3 3)= 2.22884638E-03 sigma(2 1)= -1.55396853E-05
-Cartesian components of stress tensor (GPa) [Pressure= -5.3491E+01 GPa]
- sigma(1 1)= 2.93253416E+01 sigma(3 2)= -3.17188872E-03
- sigma(2 2)= 6.55733022E+01 sigma(3 1)= -3.13534698E-01
- sigma(3 3)= 6.55749135E+01 sigma(2 1)= -4.57193250E-01
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN) - CELL # 2/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, timimage: 2, image: 2, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2815603854786 -1.282E+00 1.817E-04 3.642E-05 1.285E-01 1.285E-01
ETOT 2 -1.2815787108450 -1.833E-05 9.619E-10 3.379E-05 1.627E-03 1.269E-01
ETOT 3 -1.2815786191701 9.167E-08 5.980E-09 1.533E-05 3.752E-05 1.269E-01
ETOT 4 -1.2815785292216 8.995E-08 2.312E-08 5.196E-08 9.206E-05 1.270E-01
ETOT 5 -1.2815785356946 -6.473E-09 1.550E-11 1.485E-08 3.535E-05 1.271E-01
ETOT 6 -1.2815785359680 -2.734E-10 4.193E-11 3.784E-09 3.060E-06 1.270E-01
ETOT 7 -1.2815785359242 4.382E-11 4.443E-12 2.433E-10 1.055E-07 1.270E-01
ETOT 8 -1.2815785359243 -1.790E-13 4.578E-13 4.749E-12 5.817E-07 1.271E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.86366637E-04 sigma(3 2)= -1.69944680E-08
sigma(2 2)= 2.22903342E-03 sigma(3 1)= -9.29678713E-06
sigma(3 3)= 2.22900130E-03 sigma(2 1)= -2.58422798E-06
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 5.817E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 2, timimage: 2, image: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -1.790E-13, res2: 4.749E-12, residm: 4.578E-13, diffor: 5.817E-07, }
etotal : -1.28157854E+00
entropy : 0.00000000E+00
fermie : -4.38621769E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.86366637E-04, -2.58422798E-06, -9.29678713E-06, ]
- [ -2.58422798E-06, 2.22903342E-03, -1.69944680E-08, ]
- [ -9.29678713E-06, -1.69944680E-08, 2.22900130E-03, ]
pressure_GPa: -5.3393E+01
xred :
- [ -6.4994E-04, -1.1476E-03, -1.3951E-03, H]
- [ 2.8241E-01, -7.2399E-04, 1.2261E-04, H]
cartesian_forces: # hartree/bohr
- [ -1.27050277E-01, -1.86939482E-04, -6.72197795E-04, ]
- [ 1.27050277E-01, 1.86939482E-04, 6.72197795E-04, ]
force_length_stats: {min: 1.27052193E-01, max: 1.27052193E-01, mean: 1.27052193E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.31155146
2 0.89924 0.33276921
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010892930426177
Compensation charge over fine fft grid = 0.010880372766663
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03759
Atom # 2
-0.03759
Augmentation waves occupancies Rhoij:
Atom # 1
1.07587
Atom # 2
1.07585
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 43.728E-14; max= 45.775E-14
reduced coordinates (array xred) for 2 atoms
-0.000649935152 -0.001147563563 -0.001395075270
0.282411245298 -0.000723985362 0.000122607648
rms dE/dt= 3.6677E-01; max dE/dt= 6.3510E-01; dE/dt below (all hartree)
1 0.635104194236 0.000951526365 0.003369713205
2 -0.635398577647 -0.000917868454 -0.003352264744
cartesian coordinates (angstrom) at end:
1 -0.00171965434736 -0.00303632241584 -0.00369121018595
2 0.74722797230603 -0.00191558276586 0.00032440586391
cartesian forces (hartree/bohr) at end:
1 -0.12705027718830 -0.00018693948192 -0.00067219779495
2 0.12705027718830 0.00018693948192 0.00067219779495
frms,max,avg= 7.3353618E-02 1.2705028E-01 2.944E-05 -3.366E-06 -1.745E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.53318738216647 -0.00961281385233 -0.03456579748969
2 6.53318738216647 0.00961281385233 0.03456579748969
frms,max,avg= 3.7719944E+00 6.5331874E+00 1.514E-03 -1.731E-04 -8.972E-05 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43862 Average Vxc (hartree)= -0.26270
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43862 0.23050
--- !EnergyTerms
iteration_state : {dtset: 2, timimage: 2, image: 2, }
comment : Components of total free energy in Hartree
kinetic : 5.56988648206413E-01
hartree : 1.96234913708105E-01
xc : -5.74091135782440E-01
Ewald energy : -3.90728645384485E-01
psp_core : 6.17233244879084E-03
local_psp : -1.01242662864315E+00
spherical_terms : -6.37289802313080E-02
total_energy : -1.28157949567808E+00
total_energy_eV : -3.48735516040013E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 2, timimage: 2, image: 2, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.77243538422348E-01
Ewald energy : -3.90728645384485E-01
psp_core : 6.17233244879084E-03
xc_dc : -2.13305963996233E-02
spherical_terms : 1.55191183331532E-03
total_energy_dc : -1.28157853592435E+00
total_energy_dc_eV : -3.48735254877743E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.86366637E-04 sigma(3 2)= -1.69944680E-08
sigma(2 2)= 2.22903342E-03 sigma(3 1)= -9.29678713E-06
sigma(3 3)= 2.22900130E-03 sigma(2 1)= -2.58422798E-06
-Cartesian components of stress tensor (GPa) [Pressure= -5.3393E+01 GPa]
- sigma(1 1)= 2.90199035E+01 sigma(3 2)= -4.99994427E-04
- sigma(2 2)= 6.55804163E+01 sigma(3 1)= -2.73520875E-01
- sigma(3 3)= 6.55794713E+01 sigma(2 1)= -7.60305994E-02
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN) - CELL # 3/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, timimage: 2, image: 3, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2815423938086 -1.282E+00 1.902E-04 2.325E-05 1.287E-01 1.287E-01
ETOT 2 -1.2815606454554 -1.825E-05 9.549E-10 2.745E-05 1.729E-03 1.270E-01
ETOT 3 -1.2815605059779 1.395E-07 4.335E-09 1.311E-05 3.124E-05 1.270E-01
ETOT 4 -1.2815603969510 1.090E-07 1.808E-08 7.000E-08 7.874E-05 1.271E-01
ETOT 5 -1.2815604019804 -5.029E-09 1.425E-11 6.867E-09 3.191E-05 1.271E-01
ETOT 6 -1.2815604021704 -1.900E-10 1.362E-11 2.096E-09 1.501E-06 1.271E-01
ETOT 7 -1.2815604021398 3.066E-11 2.964E-12 4.807E-11 3.166E-07 1.271E-01
ETOT 8 -1.2815604021415 -1.735E-12 7.569E-14 3.852E-12 2.967E-07 1.271E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.85564033E-04 sigma(3 2)= -1.09162350E-08
sigma(2 2)= 2.22903444E-03 sigma(3 1)= -6.44069551E-06
sigma(3 3)= 2.22902048E-03 sigma(2 1)= -2.70082712E-06
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 2.967E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 2, timimage: 2, image: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -1.735E-12, res2: 3.852E-12, residm: 7.569E-14, diffor: 2.967E-07, }
etotal : -1.28156040E+00
entropy : 0.00000000E+00
fermie : -4.38632820E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.85564033E-04, -2.70082712E-06, -6.44069551E-06, ]
- [ -2.70082712E-06, 2.22903444E-03, -1.09162350E-08, ]
- [ -6.44069551E-06, -1.09162350E-08, 2.22902048E-03, ]
pressure_GPa: -5.3386E+01
xred :
- [ 2.0701E-04, 1.9431E-04, -7.4697E-04, H]
- [ 2.8324E-01, 6.3350E-04, 3.0354E-04, H]
cartesian_forces: # hartree/bohr
- [ -1.27116370E-01, -1.95169968E-04, -4.65745112E-04, ]
- [ 1.27116370E-01, 1.95169968E-04, 4.65745112E-04, ]
force_length_stats: {min: 1.27117373E-01, max: 1.27117373E-01, mean: 1.27117373E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.31078970
2 0.89924 0.33358088
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010894264483190
Compensation charge over fine fft grid = 0.010881878302858
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03759
Atom # 2
-0.03759
Augmentation waves occupancies Rhoij:
Atom # 1
1.07600
Atom # 2
1.07598
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 74.594E-15; max= 75.693E-15
reduced coordinates (array xred) for 2 atoms
0.000207005621 0.000194313247 -0.000746970804
0.283241322715 0.000633502048 0.000303542890
rms dE/dt= 3.6696E-01; max dE/dt= 6.3542E-01; dE/dt below (all hartree)
1 0.635415329172 0.000967085279 0.002330531905
2 -0.635748373709 -0.000984614400 -0.002326919219
cartesian coordinates (angstrom) at end:
1 0.00054771328372 0.00051413070932 -0.00197639962510
2 0.74942426255838 0.00167617422623 0.00080313989526
cartesian forces (hartree/bohr) at end:
1 -0.12711637028813 -0.00019516996792 -0.00046574511247
2 0.12711637028813 0.00019516996792 0.00046574511247
frms,max,avg= 7.3391250E-02 1.2711637E-01 3.330E-05 1.753E-06 -3.613E-07 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.53658602572243 -0.01003604242365 -0.02394957460491
2 6.53658602572243 0.01003604242365 0.02394957460491
frms,max,avg= 3.7739295E+00 6.5365860E+00 1.713E-03 9.014E-05 -1.858E-05 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43863 Average Vxc (hartree)= -0.26270
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43863 0.23048
--- !EnergyTerms
iteration_state : {dtset: 2, timimage: 2, image: 3, }
comment : Components of total free energy in Hartree
kinetic : 5.57056081309829E-01
hartree : 1.96263872779008E-01
xc : -5.74106739085835E-01
Ewald energy : -3.90664602101771E-01
psp_core : 6.17233244879084E-03
local_psp : -1.01254516166424E+00
spherical_terms : -6.37369751940882E-02
total_energy : -1.28156119150830E+00
total_energy_eV : -3.48730535222114E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 2, timimage: 2, image: 3, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.77265639749091E-01
Ewald energy : -3.90664602101771E-01
psp_core : 6.17233244879084E-03
xc_dc : -2.13546163016126E-02
spherical_terms : 1.55212356218068E-03
total_energy_dc : -1.28156040214150E+00
total_energy_dc_eV : -3.48730320424484E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.85564033E-04 sigma(3 2)= -1.09162350E-08
sigma(2 2)= 2.22903444E-03 sigma(3 1)= -6.44069551E-06
sigma(3 3)= 2.22902048E-03 sigma(2 1)= -2.70082712E-06
-Cartesian components of stress tensor (GPa) [Pressure= -5.3386E+01 GPa]
- sigma(1 1)= 2.89962901E+01 sigma(3 2)= -3.21166669E-04
- sigma(2 2)= 6.55804463E+01 sigma(3 1)= -1.89491772E-01
- sigma(3 3)= 6.55800356E+01 sigma(2 1)= -7.94610638E-02
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN) - CELL # 4/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, timimage: 2, image: 4, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2808617653315 -1.281E+00 1.911E-04 7.819E-05 1.308E-01 1.308E-01
ETOT 2 -1.2808805556396 -1.879E-05 1.109E-09 5.037E-05 1.608E-03 1.292E-01
ETOT 3 -1.2808801888417 3.668E-07 2.286E-08 1.227E-05 6.639E-05 1.293E-01
ETOT 4 -1.2808800900361 9.881E-08 1.992E-08 6.010E-08 1.097E-04 1.294E-01
ETOT 5 -1.2808800939720 -3.936E-09 4.899E-11 9.416E-09 1.964E-05 1.294E-01
ETOT 6 -1.2808800942345 -2.625E-10 9.039E-12 1.129E-09 3.506E-06 1.294E-01
ETOT 7 -1.2808800942245 1.002E-11 2.709E-12 1.299E-10 4.521E-07 1.294E-01
ETOT 8 -1.2808800942305 -6.076E-12 2.177E-14 1.224E-11 2.210E-07 1.294E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.59148331E-04 sigma(3 2)= -4.71856531E-08
sigma(2 2)= 2.22936446E-03 sigma(3 1)= -1.66474471E-05
sigma(3 3)= 2.22925827E-03 sigma(2 1)= -4.44280709E-06
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 2.210E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 2, timimage: 2, image: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -6.076E-12, res2: 1.224E-11, residm: 2.177E-14, diffor: 2.210E-07, }
etotal : -1.28088009E+00
entropy : 0.00000000E+00
fermie : -4.39032795E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.59148331E-04, -4.44280709E-06, -1.66474471E-05, ]
- [ -4.44280709E-06, 2.22936446E-03, -4.71856531E-08, ]
- [ -1.66474471E-05, -4.71856531E-08, 2.22925827E-03, ]
pressure_GPa: -5.3132E+01
xred :
- [ 1.5624E-03, -9.6844E-05, -6.4873E-04, H]
- [ 2.8352E-01, 6.1396E-04, 2.0155E-03, H]
cartesian_forces: # hartree/bohr
- [ -1.29425640E-01, -3.22493437E-04, -1.20853629E-03, ]
- [ 1.29425640E-01, 3.22493437E-04, 1.20853629E-03, ]
force_length_stats: {min: 1.29431684E-01, max: 1.29431684E-01, mean: 1.29431684E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.31082373
2 0.89924 0.33527805
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010943227895018
Compensation charge over fine fft grid = 0.010930917286450
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03760
Atom # 2
-0.03760
Augmentation waves occupancies Rhoij:
Atom # 1
1.08084
Atom # 2
1.08081
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 17.144E-15; max= 21.773E-15
reduced coordinates (array xred) for 2 atoms
0.001562361936 -0.000096844192 -0.000648725459
0.283524426974 0.000613957043 0.002015533792
rms dE/dt= 3.7364E-01; max dE/dt= 6.4695E-01; dE/dt below (all hartree)
1 0.646952701168 0.001605939544 0.006023633395
2 -0.647303701488 -0.001618994826 -0.006061729513
cartesian coordinates (angstrom) at end:
1 0.00413383163959 -0.00025623869535 -0.00171645363675
2 0.75017332416497 0.00162446037081 0.00533287272959
cartesian forces (hartree/bohr) at end:
1 -0.12942564026559 -0.00032249343695 -0.00120853629081
2 0.12942564026559 0.00032249343695 0.00120853629081
frms,max,avg= 7.4727418E-02 1.2942564E-01 3.510E-05 1.306E-06 3.810E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.65533345243143 -0.01658327789400 -0.06214542951605
2 6.65533345243143 0.01658327789400 0.06214542951605
frms,max,avg= 3.8426380E+00 6.6553335E+00 1.805E-03 6.713E-05 1.959E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43903 Average Vxc (hartree)= -0.26258
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43903 0.22979
--- !EnergyTerms
iteration_state : {dtset: 2, timimage: 2, image: 4, }
comment : Components of total free energy in Hartree
kinetic : 5.59530259914673E-01
hartree : 1.97317303330851E-01
xc : -5.74679528116629E-01
Ewald energy : -3.88320011765398E-01
psp_core : 6.17233244879084E-03
local_psp : -1.01687167125351E+00
spherical_terms : -6.40304293308475E-02
total_energy : -1.28088174477207E+00
total_energy_eV : -3.48545648362594E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 2, timimage: 2, image: 4, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.78065590894938E-01
Ewald energy : -3.88320011765398E-01
psp_core : 6.17233244879084E-03
xc_dc : -2.22267177294730E-02
spherical_terms : 1.55989371047854E-03
total_energy_dc : -1.28088009423054E+00
total_energy_dc_eV : -3.48545199227402E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.59148331E-04 sigma(3 2)= -4.71856531E-08
sigma(2 2)= 2.22936446E-03 sigma(3 1)= -1.66474471E-05
sigma(3 3)= 2.22925827E-03 sigma(2 1)= -4.44280709E-06
-Cartesian components of stress tensor (GPa) [Pressure= -5.3132E+01 GPa]
- sigma(1 1)= 2.82191134E+01 sigma(3 2)= -1.38824961E-03
- sigma(2 2)= 6.55901560E+01 sigma(3 1)= -4.89784721E-01
- sigma(3 3)= 6.55870316E+01 sigma(2 1)= -1.30711875E-01
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN) - CELL # 5/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, timimage: 2, image: 5, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2831192126952 -1.283E+00 2.009E-04 1.386E-04 1.235E-01 1.235E-01
ETOT 2 -1.2831379196004 -1.871E-05 9.577E-10 1.491E-05 1.837E-03 1.217E-01
ETOT 3 -1.2831381089689 -1.894E-07 2.570E-09 3.452E-06 4.211E-05 1.217E-01
ETOT 4 -1.2831381918039 -8.284E-08 1.318E-09 5.905E-08 4.208E-05 1.218E-01
ETOT 5 -1.2831381954208 -3.617E-09 3.768E-11 1.397E-09 3.446E-06 1.218E-01
ETOT 6 -1.2831381955447 -1.239E-10 1.067E-12 1.210E-10 1.364E-06 1.218E-01
ETOT 7 -1.2831381955577 -1.303E-11 1.468E-14 7.991E-12 1.820E-07 1.218E-01
ETOT 8 -1.2831381955582 -5.087E-13 5.921E-15 2.336E-13 6.460E-08 1.218E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.04771147E-03 sigma(3 2)= -1.20363465E-08
sigma(2 2)= 2.22827249E-03 sigma(3 1)= -8.08030531E-06
sigma(3 3)= 2.22824676E-03 sigma(2 1)= -2.23991747E-06
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 6.460E-08 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 2, timimage: 2, image: 5, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -5.087E-13, res2: 2.336E-13, residm: 5.921E-15, diffor: 6.460E-08, }
etotal : -1.28313820E+00
entropy : 0.00000000E+00
fermie : -4.37683610E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.04771147E-03, -2.23991747E-06, -8.08030531E-06, ]
- [ -2.23991747E-06, 2.22827249E-03, -1.20363465E-08, ]
- [ -8.08030531E-06, -1.20363465E-08, 2.22824676E-03, ]
pressure_GPa: -5.3980E+01
xred :
- [ -1.0839E-03, -2.2599E-04, -1.5994E-04, H]
- [ 2.8449E-01, 1.5504E-04, 1.2129E-03, H]
cartesian_forces: # hartree/bohr
- [ -1.21763776E-01, -1.60353605E-04, -5.78279734E-04, ]
- [ 1.21763776E-01, 1.60353605E-04, 5.78279734E-04, ]
force_length_stats: {min: 1.21765255E-01, max: 1.21765255E-01, mean: 1.21765255E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.30887231
2 0.89924 0.33131466
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010778927212977
Compensation charge over fine fft grid = 0.010767051601489
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03758
Atom # 2
-0.03758
Augmentation waves occupancies Rhoij:
Atom # 1
1.06461
Atom # 2
1.06459
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 57.325E-16; max= 59.206E-16
reduced coordinates (array xred) for 2 atoms
-0.001083876772 -0.000225990431 -0.000159943962
0.284485409622 0.000155038159 0.001212858600
rms dE/dt= 3.5151E-01; max dE/dt= 6.0863E-01; dE/dt below (all hartree)
1 0.608633607038 0.000801632434 0.002878767957
2 -0.609004156120 -0.000801903617 -0.002904029381
cartesian coordinates (angstrom) at end:
1 -0.00286781442330 -0.00059794492748 -0.00042319349548
2 0.75271597474307 0.00041021330208 0.00320908564201
cartesian forces (hartree/bohr) at end:
1 -0.12176377631587 -0.00016035360513 -0.00057827973379
2 0.12176377631587 0.00016035360513 0.00057827973379
frms,max,avg= 7.0301203E-02 1.2176378E-01 3.705E-05 2.712E-08 2.526E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.26134460023871 -0.00824571321631 -0.02973633701392
2 6.26134460023871 0.00824571321631 0.02973633701392
frms,max,avg= 3.6150329E+00 6.2613446E+00 1.905E-03 1.394E-06 1.299E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43768 Average Vxc (hartree)= -0.26299
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43768 0.23213
--- !EnergyTerms
iteration_state : {dtset: 2, timimage: 2, image: 5, }
comment : Components of total free energy in Hartree
kinetic : 5.51199873256928E-01
hartree : 1.93770440037801E-01
xc : -5.72749061787709E-01
Ewald energy : -3.96186156405557E-01
psp_core : 6.17233244879084E-03
local_psp : -1.00229983500881E+00
spherical_terms : -6.30458586085906E-02
total_energy : -1.28313826606714E+00
total_energy_eV : -3.49159679034078E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 2, timimage: 2, image: 5, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.75367219225331E-01
Ewald energy : -3.96186156405557E-01
psp_core : 6.17233244879084E-03
xc_dc : -1.92909662734085E-02
spherical_terms : 1.53381389728055E-03
total_energy_dc : -1.28313819555823E+00
total_energy_dc_eV : -3.49159659847626E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.04771147E-03 sigma(3 2)= -1.20363465E-08
sigma(2 2)= 2.22827249E-03 sigma(3 1)= -8.08030531E-06
sigma(3 3)= 2.22824676E-03 sigma(2 1)= -2.23991747E-06
-Cartesian components of stress tensor (GPa) [Pressure= -5.3980E+01 GPa]
- sigma(1 1)= 3.08247306E+01 sigma(3 2)= -3.54121479E-04
- sigma(2 2)= 6.55580290E+01 sigma(3 1)= -2.37730750E-01
- sigma(3 3)= 6.55572719E+01 sigma(2 1)= -6.59006362E-02
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN) - CELL # 6/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, timimage: 2, image: 6, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2831778757814 -1.283E+00 2.122E-04 1.287E-04 1.233E-01 1.233E-01
ETOT 2 -1.2831983852987 -2.051E-05 1.062E-09 2.156E-05 1.797E-03 1.215E-01
ETOT 3 -1.2831986696688 -2.844E-07 3.559E-09 4.935E-06 4.702E-05 1.215E-01
ETOT 4 -1.2831987765026 -1.068E-07 1.973E-09 7.558E-08 4.981E-05 1.216E-01
ETOT 5 -1.2831987810972 -4.595E-09 3.411E-11 2.585E-09 5.551E-06 1.216E-01
ETOT 6 -1.2831987812954 -1.981E-10 1.755E-12 1.902E-10 1.554E-06 1.216E-01
ETOT 7 -1.2831987813138 -1.847E-11 1.086E-14 1.743E-11 2.677E-07 1.216E-01
ETOT 8 -1.2831987813149 -1.086E-12 9.972E-15 5.142E-13 6.171E-08 1.216E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.05020629E-03 sigma(3 2)= -4.62354047E-08
sigma(2 2)= 2.22818364E-03 sigma(3 1)= -5.56809876E-06
sigma(3 3)= 2.22823469E-03 sigma(2 1)= -1.23957064E-05
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 6.171E-08 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 2, timimage: 2, image: 6, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -1.086E-12, res2: 5.142E-13, residm: 9.972E-15, diffor: 6.171E-08, }
etotal : -1.28319878E+00
entropy : 0.00000000E+00
fermie : -4.37646149E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.05020629E-03, -1.23957064E-05, -5.56809876E-06, ]
- [ -1.23957064E-05, 2.22818364E-03, -4.62354047E-08, ]
- [ -5.56809876E-06, -4.62354047E-08, 2.22823469E-03, ]
pressure_GPa: -5.4003E+01
xred :
- [ -1.4622E-03, -1.1813E-03, -1.1024E-03, H]
- [ 2.8420E-01, 9.3068E-04, -1.5225E-04, H]
cartesian_forces: # hartree/bohr
- [ -1.21554598E-01, -8.87037055E-04, -3.98574427E-04, ]
- [ 1.21554598E-01, 8.87037055E-04, 3.98574427E-04, ]
force_length_stats: {min: 1.21558488E-01, max: 1.21558488E-01, mean: 1.21558488E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.30909548
2 0.89924 0.33092744
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010774432993712
Compensation charge over fine fft grid = 0.010762487679862
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03758
Atom # 2
-0.03758
Augmentation waves occupancies Rhoij:
Atom # 1
1.06417
Atom # 2
1.06415
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 98.878E-16; max= 99.723E-16
reduced coordinates (array xred) for 2 atoms
-0.001462242505 -0.001181283518 -0.001102352908
0.284201087088 0.000930679328 -0.000152248524
rms dE/dt= 3.5091E-01; max dE/dt= 6.0760E-01; dE/dt below (all hartree)
1 0.607595122972 0.004433146798 0.002002581111
2 -0.607950859755 -0.004437223754 -0.001983163155
cartesian coordinates (angstrom) at end:
1 -0.00386892703592 -0.00312554157256 -0.00291670017241
2 0.75196368971754 0.00246247144523 -0.00040283224370
cartesian forces (hartree/bohr) at end:
1 -0.12155459827275 -0.00088703705518 -0.00039857442664
2 0.12155459827275 0.00088703705518 0.00039857442664
frms,max,avg= 7.0181826E-02 1.2155460E-01 3.557E-05 4.077E-07 -1.942E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.25058823368659 -0.04561327550512 -0.02049551935355
2 6.25058823368659 0.04561327550512 0.02049551935355
frms,max,avg= 3.6088943E+00 6.2505882E+00 1.829E-03 2.096E-05 -9.985E-05 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43765 Average Vxc (hartree)= -0.26301
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43765 0.23220
--- !EnergyTerms
iteration_state : {dtset: 2, timimage: 2, image: 6, }
comment : Components of total free energy in Hartree
kinetic : 5.50970589608703E-01
hartree : 1.93672516672343E-01
xc : -5.72695771425882E-01
Ewald energy : -3.96402004747788E-01
psp_core : 6.17233244879084E-03
local_psp : -1.00189759086541E+00
spherical_terms : -6.30189325890784E-02
total_energy : -1.28319886089832E+00
total_energy_eV : -3.49176167726189E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 2, timimage: 2, image: 6, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.75292298286101E-01
Ewald energy : -3.96402004747788E-01
psp_core : 6.17233244879084E-03
xc_dc : -1.92099109981809E-02
spherical_terms : 1.53310026835143E-03
total_energy_dc : -1.28319878131493E+00
total_energy_dc_eV : -3.49176146070447E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.05020629E-03 sigma(3 2)= -4.62354047E-08
sigma(2 2)= 2.22818364E-03 sigma(3 1)= -5.56809876E-06
sigma(3 3)= 2.22823469E-03 sigma(2 1)= -1.23957064E-05
-Cartesian components of stress tensor (GPa) [Pressure= -5.4003E+01 GPa]
- sigma(1 1)= 3.08981306E+01 sigma(3 2)= -1.36029234E-03
- sigma(2 2)= 6.55554150E+01 sigma(3 1)= -1.63819094E-01
- sigma(3 3)= 6.55569170E+01 sigma(2 1)= -3.64694211E-01
------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN):
Moving images of the cell...
At PIMD time step 2, the temperature is 594.20097 K
Energy:
Internal energy (PRIMITIVE estimator) = -1.264935828 Ha
Internal energy (VIRIAL estimator) = -1.279174068 Ha
Stress tensor from PRIMITIVE estimator (Ha/Bohr^3):
0.000913115 -0.000006646 -0.000009450
-0.000006646 0.002137593 -0.000000037
-0.000009450 -0.000000037 0.002137578
Pressure (primitive estimator) = -50.881537543 GPa
Center of mass, in cartes. coordinates :
0.7077272029 -0.0009513245 -0.0006718784
Center of mass, in reduced coordinates :
0.1415454406 -0.0001902649 -0.0001343757
Atomic positions:
xred
-0.0006777117 -0.0019944111 -0.0014065957
0.2827861938 0.0005594096 0.0003448615
xred_2img
-0.0006499352 -0.0011475636 -0.0013950753
0.2824112453 -0.0007239854 0.0001226076
xred_3img
0.0002070056 0.0001943132 -0.0007469708
0.2832413227 0.0006335020 0.0003035429
xred_4img
0.0015623619 -0.0000968442 -0.0006487255
0.2835244270 0.0006139570 0.0020155338
xred_5img
-0.0010838768 -0.0002259904 -0.0001599440
0.2844854096 0.0001550382 0.0012128586
xred_6img
-0.0014622425 -0.0011812835 -0.0011023529
0.2842010871 0.0009306793 -0.0001522485
Velocities:
vel
-0.0008634603 -0.0019559567 -0.0013896757
-0.0005016334 0.0005571137 0.0003695940
vel_2img
-0.0004283259 -0.0002519493 -0.0002762361
-0.0005783805 -0.0012994136 -0.0002161926
vel_3img
-0.0006321593 0.0009125804 0.0001615210
-0.0000159040 0.0000600874 -0.0011247233
vel_4img
0.0024875214 0.0005682896 -0.0001608849
-0.0005092280 0.0003280219 0.0009680376
vel_5img
0.0001902104 0.0011034158 0.0010185323
0.0006199227 -0.0007051290 0.0012904194
vel_6img
-0.0008546596 0.0008021900 0.0003184606
0.0014917225 0.0003523061 -0.0004938695
================================================================================
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN) - TIME STEP 3
================================================================================
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN) - CELL # 1/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, timimage: 3, image: 1, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2823014144375 -1.282E+00 2.175E-04 6.575E-05 2.140E-03 1.260E-01
ETOT 2 -1.2823218595118 -2.045E-05 1.160E-09 3.125E-05 1.665E-03 1.244E-01
ETOT 3 -1.2823219818830 -1.224E-07 7.298E-09 9.302E-06 4.763E-05 1.244E-01
ETOT 4 -1.2823220453915 -6.351E-08 9.038E-09 6.142E-08 7.259E-05 1.245E-01
ETOT 5 -1.2823220498384 -4.447E-09 8.838E-12 1.063E-08 1.987E-05 1.245E-01
ETOT 6 -1.2823220500307 -1.923E-10 1.983E-11 5.055E-10 3.218E-06 1.245E-01
ETOT 7 -1.2823220500368 -6.037E-12 3.028E-13 1.348E-10 5.852E-07 1.245E-01
ETOT 8 -1.2823220500389 -2.121E-12 2.542E-13 1.058E-11 3.865E-07 1.245E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.01615388E-03 sigma(3 2)= -4.20088661E-07
sigma(2 2)= 2.22824701E-03 sigma(3 1)= -2.11354319E-05
sigma(3 3)= 2.22844306E-03 sigma(2 1)= -3.01923327E-05
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 3.865E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 2, timimage: 3, image: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -2.121E-12, res2: 1.058E-11, residm: 2.542E-13, diffor: 3.865E-07, }
etotal : -1.28232205E+00
entropy : 0.00000000E+00
fermie : -4.38174109E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.01615388E-03, -3.01923327E-05, -2.11354319E-05, ]
- [ -3.01923327E-05, 2.22824701E-03, -4.20088661E-07, ]
- [ -2.11354319E-05, -4.20088661E-07, 2.22844306E-03, ]
pressure_GPa: -5.3672E+01
xred :
- [ -1.7269E-03, -3.9119E-03, -2.7794E-03, H]
- [ 2.8246E-01, 1.1142E-03, 7.3919E-04, H]
cartesian_forces: # hartree/bohr
- [ -1.24497394E-01, -2.17268387E-03, -1.52090088E-03, ]
- [ 1.24497394E-01, 2.17268387E-03, 1.52090088E-03, ]
force_length_stats: {min: 1.24525639E-01, max: 1.24525639E-01, mean: 1.24525639E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.31107180
2 0.89924 0.33124620
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010838813825128
Compensation charge over fine fft grid = 0.010826462864934
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03759
Atom # 2
-0.03758
Augmentation waves occupancies Rhoij:
Atom # 1
1.07052
Atom # 2
1.07050
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 24.256E-14; max= 25.420E-14
reduced coordinates (array xred) for 2 atoms
-0.001726920580 -0.003911913350 -0.002779351447
0.282455653075 0.001114227449 0.000739188040
rms dE/dt= 3.5947E-01; max dE/dt= 6.2234E-01; dE/dt below (all hartree)
1 0.622344210761 0.010878383650 0.007615717398
2 -0.622629731511 -0.010848455074 -0.007593291371
cartesian coordinates (angstrom) at end:
1 -0.00456923505890 -0.01035047693500 -0.00735384720143
2 0.74734547022308 0.00294811885570 0.00195580731783
cartesian forces (hartree/bohr) at end:
1 -0.12449739422720 -0.00217268387240 -0.00152090087686
2 0.12449739422720 0.00217268387240 0.00152090087686
frms,max,avg= 7.1894911E-02 1.2449739E-01 2.855E-05 -2.993E-06 -2.243E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.40191287321824 -0.11172388738327 -0.07820786099926
2 6.40191287321824 0.11172388738327 0.07820786099926
frms,max,avg= 3.6969847E+00 6.4019129E+00 1.468E-03 -1.539E-04 -1.153E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43817 Average Vxc (hartree)= -0.26284
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43817 0.23127
--- !EnergyTerms
iteration_state : {dtset: 2, timimage: 3, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 5.54241833154080E-01
hartree : 1.95063751957451E-01
xc : -5.73453883271303E-01
Ewald energy : -3.93328331646511E-01
psp_core : 6.17233244879084E-03
local_psp : -1.00761450199418E+00
spherical_terms : -6.34046829991401E-02
total_energy : -1.28232348235081E+00
total_energy_eV : -3.48937965109399E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 2, timimage: 3, image: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.76348217282116E-01
Ewald energy : -3.93328331646511E-01
psp_core : 6.17233244879084E-03
xc_dc : -2.03611554950458E-02
spherical_terms : 1.54332193598064E-03
total_energy_dc : -1.28232205003890E+00
total_energy_dc_eV : -3.48937575357507E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.01615388E-03 sigma(3 2)= -4.20088661E-07
sigma(2 2)= 2.22824701E-03 sigma(3 1)= -2.11354319E-05
sigma(3 3)= 2.22844306E-03 sigma(2 1)= -3.01923327E-05
-Cartesian components of stress tensor (GPa) [Pressure= -5.3672E+01 GPa]
- sigma(1 1)= 2.98962743E+01 sigma(3 2)= -1.23594330E-02
- sigma(2 2)= 6.55572793E+01 sigma(3 1)= -6.21825772E-01
- sigma(3 3)= 6.55630473E+01 sigma(2 1)= -8.88288948E-01
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN) - CELL # 2/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, timimage: 3, image: 2, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2819422893869 -1.282E+00 1.813E-04 4.295E-05 1.225E-03 1.273E-01
ETOT 2 -1.2819605239390 -1.823E-05 8.948E-10 2.499E-05 1.662E-03 1.256E-01
ETOT 3 -1.2819605539567 -3.002E-08 5.468E-09 8.871E-06 4.098E-05 1.257E-01
ETOT 4 -1.2819605776654 -2.371E-08 1.005E-08 5.318E-08 7.232E-05 1.257E-01
ETOT 5 -1.2819605820951 -4.430E-09 3.237E-12 9.657E-09 2.228E-05 1.257E-01
ETOT 6 -1.2819605822808 -1.857E-10 1.899E-11 4.901E-10 2.572E-06 1.257E-01
ETOT 7 -1.2819605822849 -4.112E-12 3.147E-13 1.331E-10 5.837E-07 1.257E-01
ETOT 8 -1.2819605822859 -1.073E-12 2.380E-13 7.068E-12 3.866E-07 1.257E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.00148897E-03 sigma(3 2)= -6.31455801E-08
sigma(2 2)= 2.22882758E-03 sigma(3 1)= -1.76857804E-05
sigma(3 3)= 2.22871020E-03 sigma(2 1)= -5.04319979E-06
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 3.866E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 2, timimage: 3, image: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -1.073E-12, res2: 7.068E-12, residm: 2.380E-13, diffor: 3.866E-07, }
etotal : -1.28196058E+00
entropy : 0.00000000E+00
fermie : -4.38393677E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.00148897E-03, -5.04319979E-06, -1.76857804E-05, ]
- [ -5.04319979E-06, 2.22882758E-03, -6.31455801E-08, ]
- [ -1.76857804E-05, -6.31455801E-08, 2.22871020E-03, ]
pressure_GPa: -5.3537E+01
xred :
- [ -1.8041E-03, -2.2518E-03, -2.6409E-03, H]
- [ 2.8185E-01, -1.4175E-03, 2.7510E-04, H]
cartesian_forces: # hartree/bohr
- [ -1.25745038E-01, -3.63640276E-04, -1.27549055E-03, ]
- [ 1.25745038E-01, 3.63640276E-04, 1.27549055E-03, ]
force_length_stats: {min: 1.25752032E-01, max: 1.25752032E-01, mean: 1.25752032E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.31185393
2 0.89924 0.33142734
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010865208314290
Compensation charge over fine fft grid = 0.010852658387975
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03759
Atom # 2
-0.03759
Augmentation waves occupancies Rhoij:
Atom # 1
1.07313
Atom # 2
1.07311
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 22.730E-14; max= 23.797E-14
reduced coordinates (array xred) for 2 atoms
-0.001804142667 -0.002251787783 -0.002640909046
0.281850153123 -0.001417473117 0.000275099794
rms dE/dt= 3.6301E-01; max dE/dt= 6.2859E-01; dE/dt below (all hartree)
1 0.628593829706 0.001851076301 0.006393567711
2 -0.628856549017 -0.001785326463 -0.006361337812
cartesian coordinates (angstrom) at end:
1 -0.00477355590256 -0.00595797386554 -0.00698754438582
2 0.74574338635211 -0.00375047233675 0.00072788270508
cartesian forces (hartree/bohr) at end:
1 -0.12574503787235 -0.00036364027643 -0.00127549055235
2 0.12574503787235 0.00036364027643 0.00127549055235
frms,max,avg= 7.2602970E-02 1.2574504E-01 2.627E-05 -6.575E-06 -3.223E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.46606928358079 -0.01869913327392 -0.06558835578412
2 6.46606928358079 0.01869913327392 0.06558835578412
frms,max,avg= 3.7333945E+00 6.4660693E+00 1.351E-03 -3.381E-04 -1.657E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43839 Average Vxc (hartree)= -0.26277
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43839 0.23089
--- !EnergyTerms
iteration_state : {dtset: 2, timimage: 3, image: 2, }
comment : Components of total free energy in Hartree
kinetic : 5.55583498354551E-01
hartree : 1.95636186996825E-01
xc : -5.73765454206257E-01
Ewald energy : -3.92058105881699E-01
psp_core : 6.17233244879084E-03
local_psp : -1.00996720410841E+00
spherical_terms : -6.35628483381108E-02
total_energy : -1.28196159473431E+00
total_energy_eV : -3.48839490480931E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 2, timimage: 3, image: 2, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.76787353803823E-01
Ewald energy : -3.92058105881699E-01
psp_core : 6.17233244879084E-03
xc_dc : -2.08349668155852E-02
spherical_terms : 1.54751176636922E-03
total_energy_dc : -1.28196058228595E+00
total_energy_dc_eV : -3.48839214979720E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.00148897E-03 sigma(3 2)= -6.31455801E-08
sigma(2 2)= 2.22882758E-03 sigma(3 1)= -1.76857804E-05
sigma(3 3)= 2.22871020E-03 sigma(2 1)= -5.04319979E-06
-Cartesian components of stress tensor (GPa) [Pressure= -5.3537E+01 GPa]
- sigma(1 1)= 2.94648177E+01 sigma(3 2)= -1.85780680E-03
- sigma(2 2)= 6.55743602E+01 sigma(3 1)= -5.20333537E-01
- sigma(3 3)= 6.55709068E+01 sigma(2 1)= -1.48376036E-01
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN) - CELL # 3/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, timimage: 3, image: 3, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2819827834744 -1.282E+00 1.987E-04 5.142E-05 1.096E-03 1.273E-01
ETOT 2 -1.2820016587802 -1.888E-05 9.282E-10 1.978E-05 1.805E-03 1.255E-01
ETOT 3 -1.2820016256156 3.316E-08 4.544E-09 6.681E-06 3.885E-05 1.255E-01
ETOT 4 -1.2820016373154 -1.170E-08 6.592E-09 6.065E-08 6.040E-05 1.256E-01
ETOT 5 -1.2820016411545 -3.839E-09 3.963E-12 3.899E-09 1.787E-05 1.256E-01
ETOT 6 -1.2820016412246 -7.012E-11 7.686E-12 1.551E-10 1.769E-06 1.256E-01
ETOT 7 -1.2820016412284 -3.816E-12 1.070E-13 3.388E-11 3.666E-07 1.256E-01
ETOT 8 -1.2820016412295 -1.146E-12 4.841E-14 2.370E-12 1.843E-07 1.256E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.00289227E-03 sigma(3 2)= -4.04702882E-08
sigma(2 2)= 2.22879891E-03 sigma(3 1)= -1.25651965E-05
sigma(3 3)= 2.22874422E-03 sigma(2 1)= -5.05991732E-06
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 1.843E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 2, timimage: 3, image: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -1.146E-12, res2: 2.370E-12, residm: 4.841E-14, diffor: 1.843E-07, }
etotal : -1.28200164E+00
entropy : 0.00000000E+00
fermie : -4.38369903E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.00289227E-03, -5.05991732E-06, -1.25651965E-05, ]
- [ -5.05991732E-06, 2.22879891E-03, -4.04702882E-08, ]
- [ -1.25651965E-05, -4.04702882E-08, 2.22874422E-03, ]
pressure_GPa: -5.3551E+01
xred :
- [ -1.6806E-04, 4.1613E-04, -1.3975E-03, H]
- [ 2.8356E-01, 1.2485E-03, 6.7578E-04, H]
cartesian_forces: # hartree/bohr
- [ -1.25615606E-01, -3.64617775E-04, -9.06093206E-04, ]
- [ 1.25615606E-01, 3.64617775E-04, 9.06093206E-04, ]
force_length_stats: {min: 1.25619403E-01, max: 1.25619403E-01, mean: 1.25619403E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.31027666
2 0.89924 0.33293010
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010862256208409
Compensation charge over fine fft grid = 0.010850034317875
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03759
Atom # 2
-0.03759
Augmentation waves occupancies Rhoij:
Atom # 1
1.07284
Atom # 2
1.07282
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 46.524E-15; max= 48.408E-15
reduced coordinates (array xred) for 2 atoms
-0.000168061215 0.000416134873 -0.001397522076
0.283558175135 0.001248480670 0.000675782096
rms dE/dt= 3.6263E-01; max dE/dt= 6.2791E-01; dE/dt below (all hartree)
1 0.627906646553 0.001805643518 0.004532665589
2 -0.628249409920 -0.001840534232 -0.004528266466
cartesian coordinates (angstrom) at end:
1 -0.00044467082417 0.00110104545141 -0.00369768415538
2 0.75026261795465 0.00330333757985 0.00178804241640
cartesian forces (hartree/bohr) at end:
1 -0.12561560564736 -0.00036461777500 -0.00090609320556
2 0.12561560564736 0.00036461777500 0.00090609320556
frms,max,avg= 7.2526396E-02 1.2561561E-01 3.428E-05 3.489E-06 -4.399E-07 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.45941361152836 -0.01874939826718 -0.04659318207412
2 6.45941361152836 0.01874939826718 0.04659318207412
frms,max,avg= 3.7294569E+00 6.4594136E+00 1.763E-03 1.794E-04 -2.262E-05 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43837 Average Vxc (hartree)= -0.26278
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43837 0.23093
--- !EnergyTerms
iteration_state : {dtset: 2, timimage: 3, image: 3, }
comment : Components of total free energy in Hartree
kinetic : 5.55434477770770E-01
hartree : 1.95573323075106E-01
xc : -5.73730968107964E-01
Ewald energy : -3.92198189782766E-01
psp_core : 6.17233244879084E-03
local_psp : -1.00970808916888E+00
spherical_terms : -6.35451577444865E-02
total_energy : -1.28200227150943E+00
total_energy_eV : -3.48850559194351E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 2, timimage: 3, image: 3, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.76739805940231E-01
Ewald energy : -3.92198189782766E-01
psp_core : 6.17233244879084E-03
xc_dc : -2.07830211311754E-02
spherical_terms : 1.54704317583557E-03
total_energy_dc : -1.28200164122955E+00
total_energy_dc_eV : -3.48850387686472E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.00289227E-03 sigma(3 2)= -4.04702882E-08
sigma(2 2)= 2.22879891E-03 sigma(3 1)= -1.25651965E-05
sigma(3 3)= 2.22874422E-03 sigma(2 1)= -5.05991732E-06
-Cartesian components of stress tensor (GPa) [Pressure= -5.3551E+01 GPa]
- sigma(1 1)= 2.95061043E+01 sigma(3 2)= -1.19067679E-03
- sigma(2 2)= 6.55735168E+01 sigma(3 1)= -3.69680781E-01
- sigma(3 3)= 6.55719078E+01 sigma(2 1)= -1.48867882E-01
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN) - CELL # 4/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, timimage: 3, image: 4, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2806818492005 -1.281E+00 1.998E-04 4.913E-05 5.350E-03 1.316E-01
ETOT 2 -1.2807017945347 -1.995E-05 9.771E-10 3.419E-05 1.702E-03 1.299E-01
ETOT 3 -1.2807017111493 8.339E-08 8.552E-09 1.258E-05 4.559E-05 1.299E-01
ETOT 4 -1.2807016795082 3.164E-08 1.868E-08 4.283E-08 9.037E-05 1.300E-01
ETOT 5 -1.2807016843680 -4.860E-09 1.702E-11 1.231E-08 2.802E-05 1.300E-01
ETOT 6 -1.2807016844979 -1.299E-10 3.059E-11 1.550E-09 4.008E-06 1.300E-01
ETOT 7 -1.2807016844820 1.590E-11 2.307E-12 9.106E-11 1.613E-07 1.300E-01
ETOT 8 -1.2807016844838 -1.734E-12 2.116E-13 1.379E-11 4.422E-07 1.300E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.52543533E-04 sigma(3 2)= -1.68811026E-07
sigma(2 2)= 2.22939830E-03 sigma(3 1)= -3.27011296E-05
sigma(3 3)= 2.22898486E-03 sigma(2 1)= -8.11894371E-06
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 4.422E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 2, timimage: 3, image: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -1.734E-12, res2: 1.379E-11, residm: 2.116E-13, diffor: 4.422E-07, }
etotal : -1.28070168E+00
entropy : 0.00000000E+00
fermie : -4.39134965E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.52543533E-04, -8.11894371E-06, -3.27011296E-05, ]
- [ -8.11894371E-06, 2.22939830E-03, -1.68811026E-07, ]
- [ -3.27011296E-05, -1.68811026E-07, 2.22898486E-03, ]
pressure_GPa: -5.3065E+01
xred :
- [ 2.5078E-03, -1.5758E-04, -1.1912E-03, H]
- [ 2.8416E-01, 1.1353E-03, 4.0182E-03, H]
cartesian_forces: # hartree/bohr
- [ -1.30017803E-01, -5.89892111E-04, -2.37641752E-03, ]
- [ 1.30017803E-01, 5.89892111E-04, 2.37641752E-03, ]
force_length_stats: {min: 1.30040857E-01, max: 1.30040857E-01, mean: 1.30040857E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.31027048
2 0.89924 0.33622881
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010955953562331
Compensation charge over fine fft grid = 0.010944065809380
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03760
Atom # 2
-0.03760
Augmentation waves occupancies Rhoij:
Atom # 1
1.08209
Atom # 2
1.08207
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 20.369E-14; max= 21.163E-14
reduced coordinates (array xred) for 2 atoms
0.002507846412 -0.000157582347 -0.001191170244
0.284157148070 0.001135345092 0.004018248897
rms dE/dt= 3.7540E-01; max dE/dt= 6.4990E-01; dE/dt below (all hartree)
1 0.649899987751 0.002937596389 0.011843778481
2 -0.650278047106 -0.002961324724 -0.011920396674
cartesian coordinates (angstrom) at end:
1 0.00663547581936 -0.00041694493243 -0.00315170072429
2 0.75184743208361 0.00300399373332 0.01063182867368
cartesian forces (hartree/bohr) at end:
1 -0.13001780348571 -0.00058989211127 -0.00237641751553
2 0.13001780348571 0.00058989211127 0.00237641751553
frms,max,avg= 7.5079124E-02 1.3001780E-01 3.781E-05 2.373E-06 7.662E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.68578370695666 -0.03033346942255 -0.12220029165447
2 6.68578370695666 0.03033346942255 0.12220029165447
frms,max,avg= 3.8607235E+00 6.6857837E+00 1.944E-03 1.220E-04 3.940E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43913 Average Vxc (hartree)= -0.26254
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43913 0.22961
--- !EnergyTerms
iteration_state : {dtset: 2, timimage: 3, image: 4, }
comment : Components of total free energy in Hartree
kinetic : 5.60171818224144E-01
hartree : 1.97589776136453E-01
xc : -5.74827524749642E-01
Ewald energy : -3.87713666315322E-01
psp_core : 6.17233244879084E-03
local_psp : -1.01798958312521E+00
spherical_terms : -6.41067042180106E-02
total_energy : -1.28070355159879E+00
total_energy_eV : -3.48497159534201E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 2, timimage: 3, image: 4, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.78269929904468E-01
Ewald energy : -3.87713666315322E-01
psp_core : 6.17233244879084E-03
xc_dc : -2.24523336192340E-02
spherical_terms : 1.56191290646387E-03
total_energy_dc : -1.28070168448377E+00
total_energy_dc_eV : -3.48496651466365E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.52543533E-04 sigma(3 2)= -1.68811026E-07
sigma(2 2)= 2.22939830E-03 sigma(3 1)= -3.27011296E-05
sigma(3 3)= 2.22898486E-03 sigma(2 1)= -8.11894371E-06
-Cartesian components of stress tensor (GPa) [Pressure= -5.3065E+01 GPa]
- sigma(1 1)= 2.80247936E+01 sigma(3 2)= -4.96659102E-03
- sigma(2 2)= 6.55911515E+01 sigma(3 1)= -9.62100288E-01
- sigma(3 3)= 6.55789878E+01 sigma(2 1)= -2.38867531E-01
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN) - CELL # 5/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, timimage: 3, image: 5, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2850362973770 -1.285E+00 2.220E-04 2.421E-04 9.140E-03 1.171E-01
ETOT 2 -1.2850556421550 -1.934E-05 1.297E-09 1.616E-05 1.869E-03 1.152E-01
ETOT 3 -1.2850559962686 -3.541E-07 6.120E-10 3.151E-06 4.135E-05 1.152E-01
ETOT 4 -1.2850560987804 -1.025E-07 1.633E-10 8.609E-08 2.726E-05 1.153E-01
ETOT 5 -1.2850561045517 -5.771E-09 3.126E-11 1.558E-09 1.652E-06 1.153E-01
ETOT 6 -1.2850561047386 -1.869E-10 2.575E-13 1.350E-10 9.116E-07 1.153E-01
ETOT 7 -1.2850561047544 -1.585E-11 1.603E-14 4.846E-12 9.356E-08 1.153E-01
ETOT 8 -1.2850561047549 -4.554E-13 1.308E-15 3.677E-13 4.618E-08 1.153E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.12492298E-03 sigma(3 2)= -4.05610686E-08
sigma(2 2)= 2.22747240E-03 sigma(3 1)= -1.53939951E-05
sigma(3 3)= 2.22737588E-03 sigma(2 1)= -3.83613723E-06
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 4.618E-08 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 2, timimage: 3, image: 5, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -4.554E-13, res2: 3.677E-13, residm: 1.308E-15, diffor: 4.618E-08, }
etotal : -1.28505610E+00
entropy : 0.00000000E+00
fermie : -4.36488706E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.12492298E-03, -3.83613723E-06, -1.53939951E-05, ]
- [ -3.83613723E-06, 2.22747240E-03, -4.05610686E-08, ]
- [ -1.53939951E-05, -4.05610686E-08, 2.22737588E-03, ]
pressure_GPa: -5.4721E+01
xred :
- [ -2.7140E-03, -4.2158E-04, -2.3275E-04, H]
- [ 2.8608E-01, 2.6766E-04, 2.5298E-03, H]
cartesian_forces: # hartree/bohr
- [ -1.15266346E-01, -2.71237539E-04, -1.08798195E-03, ]
- [ 1.15266346E-01, 2.71237539E-04, 1.08798195E-03, ]
force_length_stats: {min: 1.15271800E-01, max: 1.15271800E-01, mean: 1.15271800E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.30642148
2 0.89924 0.31776498
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010635160371979
Compensation charge over fine fft grid = 0.010624052124835
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03756
Atom # 2
-0.03756
Augmentation waves occupancies Rhoij:
Atom # 1
1.05041
Atom # 2
1.05039
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 12.256E-16; max= 13.077E-16
reduced coordinates (array xred) for 2 atoms
-0.002713955090 -0.000421577644 -0.000232750034
0.286082254517 0.000267659204 0.002529835634
rms dE/dt= 3.3276E-01; max dE/dt= 5.7614E-01; dE/dt below (all hartree)
1 0.576135660689 0.001356929258 0.005417889306
2 -0.576527802633 -0.001355446131 -0.005461930145
cartesian coordinates (angstrom) at end:
1 -0.00718081589389 -0.00111544640330 -0.00061583006584
2 0.75694104436281 0.00070819575244 0.00669365679406
cartesian forces (hartree/bohr) at end:
1 -0.11526634633215 -0.00027123753889 -0.00108798194509
2 0.11526634633215 0.00027123753889 0.00108798194509
frms,max,avg= 6.6552205E-02 1.1526635E-01 3.921E-05 -1.483E-07 4.404E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -5.92723334502882 -0.01394759386484 -0.05594627633218
2 5.92723334502882 0.01394759386484 0.05594627633218
frms,max,avg= 3.4222517E+00 5.9272333E+00 2.016E-03 -7.627E-06 2.265E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43649 Average Vxc (hartree)= -0.26337
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43649 0.23424
--- !EnergyTerms
iteration_state : {dtset: 2, timimage: 3, image: 5, }
comment : Components of total free energy in Hartree
kinetic : 5.43847644123627E-01
hartree : 1.90639255288881E-01
xc : -5.71040998128917E-01
Ewald energy : -4.03061557032544E-01
psp_core : 6.17233244879084E-03
local_psp : -9.89428184724838E-01
spherical_terms : -6.21846628052887E-02
total_energy : -1.28505617083029E+00
total_energy_eV : -3.49681567461247E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 2, timimage: 3, image: 5, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.72977412544041E-01
Ewald energy : -4.03061557032544E-01
psp_core : 6.17233244879084E-03
xc_dc : -1.67004468787353E-02
spherical_terms : 1.51097925164737E-03
total_energy_dc : -1.28505610475488E+00
total_energy_dc_eV : -3.49681549481215E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.12492298E-03 sigma(3 2)= -4.05610686E-08
sigma(2 2)= 2.22747240E-03 sigma(3 1)= -1.53939951E-05
sigma(3 3)= 2.22737588E-03 sigma(2 1)= -3.83613723E-06
-Cartesian components of stress tensor (GPa) [Pressure= -5.4721E+01 GPa]
- sigma(1 1)= 3.30963712E+01 sigma(3 2)= -1.19334764E-03
- sigma(2 2)= 6.55344894E+01 sigma(3 1)= -4.52906896E-01
- sigma(3 3)= 6.55316499E+01 sigma(2 1)= -1.12863035E-01
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN) - CELL # 6/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, timimage: 3, image: 6, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2850918787460 -1.285E+00 2.459E-04 2.145E-04 9.405E-03 1.168E-01
ETOT 2 -1.2851131389287 -2.126E-05 1.519E-09 2.239E-05 1.822E-03 1.150E-01
ETOT 3 -1.2851135609205 -4.220E-07 1.262E-09 4.276E-06 4.646E-05 1.150E-01
ETOT 4 -1.2851136792899 -1.184E-07 3.842E-10 1.013E-07 3.409E-05 1.151E-01
ETOT 5 -1.2851136858765 -6.587E-09 3.264E-11 2.386E-09 9.464E-07 1.151E-01
ETOT 6 -1.2851136861267 -2.502E-10 4.863E-13 1.934E-10 9.031E-07 1.151E-01
ETOT 7 -1.2851136861478 -2.109E-11 1.737E-14 8.260E-12 1.469E-07 1.151E-01
ETOT 8 -1.2851136861485 -7.174E-13 2.236E-15 6.052E-13 5.062E-08 1.151E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.12749885E-03 sigma(3 2)= -1.69767803E-07
sigma(2 2)= 2.22722339E-03 sigma(3 1)= -1.05142935E-05
sigma(3 3)= 2.22739950E-03 sigma(2 1)= -2.29390743E-05
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 5.062E-08 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 2, timimage: 3, image: 6, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -7.174E-13, res2: 6.052E-13, residm: 2.236E-15, diffor: 5.062E-08, }
etotal : -1.28511369E+00
entropy : 0.00000000E+00
fermie : -4.36450602E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.12749885E-03, -2.29390743E-05, -1.05142935E-05, ]
- [ -2.29390743E-05, 2.22722339E-03, -1.69767803E-07, ]
- [ -1.05142935E-05, -1.69767803E-07, 2.22739950E-03, ]
pressure_GPa: -5.4744E+01
xred :
- [ -3.4362E-03, -2.3075E-03, -2.1424E-03, H]
- [ 2.8544E-01, 1.8188E-03, -2.4855E-04, H]
cartesian_forces: # hartree/bohr
- [ -1.15062249E-01, -1.62137503E-03, -7.43314011E-04, ]
- [ 1.15062249E-01, 1.62137503E-03, 7.43314011E-04, ]
force_length_stats: {min: 1.15076073E-01, max: 1.15076073E-01, mean: 1.15076073E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.30693561
2 0.89924 0.32775887
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010630731744837
Compensation charge over fine fft grid = 0.010619451035374
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03756
Atom # 2
-0.03756
Augmentation waves occupancies Rhoij:
Atom # 1
1.04997
Atom # 2
1.04996
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 21.450E-16; max= 22.360E-16
reduced coordinates (array xred) for 2 atoms
-0.003436239758 -0.002307533314 -0.002142430341
0.285439098148 0.001818839577 -0.000248551030
rms dE/dt= 3.3220E-01; max dE/dt= 5.7512E-01; dE/dt below (all hartree)
1 0.575123272887 0.008103406133 0.003734617067
2 -0.575499220413 -0.008110344181 -0.003698523040
cartesian coordinates (angstrom) at end:
1 -0.00909189881681 -0.00610547018906 -0.00566862653764
2 0.75523932590286 0.00481244225090 -0.00065763770143
cartesian forces (hartree/bohr) at end:
1 -0.11506224932999 -0.00162137503144 -0.00074331401070
2 0.11506224932999 0.00162137503144 0.00074331401070
frms,max,avg= 6.6439202E-02 1.1506225E-01 3.759E-05 6.938E-07 -3.609E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -5.91673825608637 -0.08337444932508 -0.03822274002974
2 5.91673825608637 0.08337444932508 0.03822274002974
frms,max,avg= 3.4164408E+00 5.9167383E+00 1.933E-03 3.568E-05 -1.856E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43645 Average Vxc (hartree)= -0.26338
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43645 0.23431
--- !EnergyTerms
iteration_state : {dtset: 2, timimage: 3, image: 6, }
comment : Components of total free energy in Hartree
kinetic : 5.43619395451958E-01
hartree : 1.90541117921477E-01
xc : -5.70987590396190E-01
Ewald energy : -4.03275878022702E-01
psp_core : 6.17233244879084E-03
local_psp : -9.89024976899636E-01
spherical_terms : -6.21581392098537E-02
total_energy : -1.28511373870616E+00
total_energy_eV : -3.49697232476929E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 2, timimage: 3, image: 6, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.72901204918739E-01
Ewald energy : -4.03275878022702E-01
psp_core : 6.17233244879084E-03
xc_dc : -1.66192113087978E-02
spherical_terms : 1.51027565294806E-03
total_energy_dc : -1.28511368614850E+00
total_energy_dc_eV : -3.49697218175264E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.12749885E-03 sigma(3 2)= -1.69767803E-07
sigma(2 2)= 2.22722339E-03 sigma(3 1)= -1.05142935E-05
sigma(3 3)= 2.22739950E-03 sigma(2 1)= -2.29390743E-05
-Cartesian components of stress tensor (GPa) [Pressure= -5.4744E+01 GPa]
- sigma(1 1)= 3.31721557E+01 sigma(3 2)= -4.99474037E-03
- sigma(2 2)= 6.55271635E+01 sigma(3 1)= -3.09341143E-01
- sigma(3 3)= 6.55323448E+01 sigma(2 1)= -6.74890752E-01
------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN):
Moving images of the cell...
At PIMD time step 3, the temperature is 596.52832 K
Energy:
Internal energy (PRIMITIVE estimator) = -1.265773277 Ha
Internal energy (VIRIAL estimator) = -1.279975650 Ha
Stress tensor from PRIMITIVE estimator (Ha/Bohr^3):
0.000946492 -0.000012516 -0.000018339
-0.000012516 0.002137190 -0.000000139
-0.000018339 -0.000000139 0.002137129
Pressure (primitive estimator) = -51.200516141 GPa
Center of mass, in cartes. coordinates :
0.7067504205 -0.0018613253 -0.0009977207
Center of mass, in reduced coordinates :
0.1413500841 -0.0003722651 -0.0001995441
Atomic positions:
xred
-0.0017269206 -0.0039119134 -0.0027793514
0.2824556531 0.0011142274 0.0007391880
xred_2img
-0.0018041427 -0.0022517878 -0.0026409090
0.2818501531 -0.0014174731 0.0002750998
xred_3img
-0.0001680612 0.0004161349 -0.0013975221
0.2835581751 0.0012484807 0.0006757821
xred_4img
0.0025078464 -0.0001575823 -0.0011911702
0.2841571481 0.0011353451 0.0040182489
xred_5img
-0.0027139551 -0.0004215776 -0.0002327500
0.2860822545 0.0002676592 0.0025298356
xred_6img
-0.0034362398 -0.0023075333 -0.0021424303
0.2854390981 0.0018188396 -0.0002485510
Velocities:
vel
-0.0011929795 -0.0019246035 -0.0013808677
-0.0001832297 0.0005352492 0.0003706162
vel_2img
-0.0004269220 -0.0002314363 -0.0002116890
-0.0005466400 -0.0013080538 -0.0002445622
vel_3img
-0.0007039391 0.0008766278 0.0001563504
0.0000432035 0.0000713779 -0.0011092622
vel_4img
0.0024098911 0.0005379010 -0.0001493392
-0.0004442525 0.0002948824 0.0009193376
vel_5img
0.0001125187 0.0010957374 0.0010499271
0.0007010227 -0.0006898057 0.0013087368
vel_6img
-0.0009713569 0.0007654017 0.0003654121
0.0015894629 0.0003395128 -0.0004578808
================================================================================
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN) - TIME STEP 4
================================================================================
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN) - CELL # 1/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, timimage: 4, image: 1, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2831499978478 -1.283E+00 2.387E-04 9.032E-05 3.013E-03 1.231E-01
ETOT 2 -1.2831706412173 -2.064E-05 1.321E-09 2.914E-05 1.675E-03 1.215E-01
ETOT 3 -1.2831708529898 -2.118E-07 5.853E-09 7.288E-06 4.715E-05 1.215E-01
ETOT 4 -1.2831709401563 -8.717E-08 4.679E-09 6.691E-08 6.037E-05 1.216E-01
ETOT 5 -1.2831709444243 -4.268E-09 1.639E-11 5.700E-09 1.293E-05 1.216E-01
ETOT 6 -1.2831709446415 -2.172E-10 7.358E-12 2.136E-10 2.400E-06 1.216E-01
ETOT 7 -1.2831709446553 -1.382E-11 2.370E-14 6.162E-11 5.029E-07 1.216E-01
ETOT 8 -1.2831709446579 -2.583E-12 6.541E-14 2.239E-12 1.628E-07 1.216E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.05052754E-03 sigma(3 2)= -9.10074270E-07
sigma(2 2)= 2.22736691E-03 sigma(3 1)= -3.08382819E-05
sigma(3 3)= 2.22778204E-03 sigma(2 1)= -4.38638072E-05
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 1.628E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 2, timimage: 4, image: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -2.583E-12, res2: 2.239E-12, residm: 6.541E-14, diffor: 1.628E-07, }
etotal : -1.28317094E+00
entropy : 0.00000000E+00
fermie : -4.37654599E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.05052754E-03, -4.38638072E-05, -3.08382819E-05, ]
- [ -4.38638072E-05, 2.22736691E-03, -9.10074270E-07, ]
- [ -3.08382819E-05, -9.10074270E-07, 2.22778204E-03, ]
pressure_GPa: -5.3994E+01
xred :
- [ -3.0637E-03, -5.8436E-03, -4.1683E-03, H]
- [ 2.8242E-01, 1.6299E-03, 1.0861E-03, H]
cartesian_forces: # hartree/bohr
- [ -1.21582811E-01, -3.13922916E-03, -2.20689999E-03, ]
- [ 1.21582811E-01, 3.13922916E-03, 2.20689999E-03, ]
force_length_stats: {min: 1.21643352E-01, max: 1.21643352E-01, mean: 1.21643352E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.31056176
2 0.89924 0.32939904
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010776284287126
Compensation charge over fine fft grid = 0.010764226190372
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03758
Atom # 2
-0.03758
Augmentation waves occupancies Rhoij:
Atom # 1
1.06435
Atom # 2
1.06433
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 63.629E-15; max= 65.411E-15
reduced coordinates (array xred) for 2 atoms
-0.003063670752 -0.005843618134 -0.004168331124
0.282419734402 0.001629907923 0.001086093866
rms dE/dt= 3.5115E-01; max dE/dt= 6.0778E-01; dE/dt below (all hartree)
1 0.607779855345 0.015717480552 0.011050426439
2 -0.608048255027 -0.015674811091 -0.011018573510
cartesian coordinates (angstrom) at end:
1 -0.00810612368392 -0.01546154766047 -0.01102892914297
2 0.74725043350878 0.00431255062511 0.00287368060243
cartesian forces (hartree/bohr) at end:
1 -0.12158281103717 -0.00313922916429 -0.00220689999492
2 0.12158281103717 0.00313922916429 0.00220689999492
frms,max,avg= 7.0230822E-02 1.2158281E-01 2.684E-05 -4.267E-06 -3.185E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.25203899224144 -0.16142564046078 -0.11348335099790
2 6.25203899224144 0.16142564046078 0.11348335099790
frms,max,avg= 3.6114138E+00 6.2520390E+00 1.380E-03 -2.194E-04 -1.638E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43765 Average Vxc (hartree)= -0.26300
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43765 0.23217
--- !EnergyTerms
iteration_state : {dtset: 2, timimage: 4, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 5.51059397509145E-01
hartree : 1.93705979896359E-01
xc : -5.72714500440242E-01
Ewald energy : -3.96330047126925E-01
psp_core : 6.17233244879084E-03
local_psp : -1.00203461241662E+00
spherical_terms : -6.30300241263465E-02
total_energy : -1.28317147425583E+00
total_energy_eV : -3.49168715441776E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 2, timimage: 4, image: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.75309198116582E-01
Ewald energy : -3.96330047126925E-01
psp_core : 6.17233244879084E-03
xc_dc : -1.92374260966151E-02
spherical_terms : 1.53339423343790E-03
total_energy_dc : -1.28317094465789E+00
total_energy_dc_eV : -3.49168571330847E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.05052754E-03 sigma(3 2)= -9.10074270E-07
sigma(2 2)= 2.22736691E-03 sigma(3 1)= -3.08382819E-05
sigma(3 3)= 2.22778204E-03 sigma(2 1)= -4.38638072E-05
-Cartesian components of stress tensor (GPa) [Pressure= -5.3994E+01 GPa]
- sigma(1 1)= 3.09075821E+01 sigma(3 2)= -2.67753049E-02
- sigma(2 2)= 6.55313860E+01 sigma(3 1)= -9.07293425E-01
- sigma(3 3)= 6.55435994E+01 sigma(2 1)= -1.29051755E+00
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN) - CELL # 2/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, timimage: 4, image: 2, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2827917182427 -1.283E+00 1.837E-04 7.504E-05 2.633E-03 1.244E-01
ETOT 2 -1.2828097375160 -1.802E-05 9.322E-10 2.136E-05 1.674E-03 1.227E-01
ETOT 3 -1.2828098893914 -1.519E-07 4.798E-09 5.580E-06 4.485E-05 1.228E-01
ETOT 4 -1.2828099595950 -7.020E-08 4.046E-09 5.687E-08 5.659E-05 1.228E-01
ETOT 5 -1.2828099634197 -3.825E-09 1.113E-11 4.677E-09 1.203E-05 1.229E-01
ETOT 6 -1.2828099636029 -1.832E-10 6.368E-12 1.501E-10 2.137E-06 1.229E-01
ETOT 7 -1.2828099636136 -1.071E-11 1.400E-14 4.404E-11 4.692E-07 1.229E-01
ETOT 8 -1.2828099636153 -1.654E-12 5.252E-14 1.474E-12 1.406E-07 1.229E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.03515857E-03 sigma(3 2)= -1.24879538E-07
sigma(2 2)= 2.22839158E-03 sigma(3 1)= -2.49118395E-05
sigma(3 3)= 2.22815702E-03 sigma(2 1)= -6.85472549E-06
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 1.406E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 2, timimage: 4, image: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -1.654E-12, res2: 1.474E-12, residm: 5.252E-14, diffor: 1.406E-07, }
etotal : -1.28280996E+00
entropy : 0.00000000E+00
fermie : -4.37881285E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.03515857E-03, -6.85472549E-06, -2.49118395E-05, ]
- [ -6.85472549E-06, 2.22839158E-03, -1.24879538E-07, ]
- [ -2.49118395E-05, -1.24879538E-07, 2.22815702E-03, ]
pressure_GPa: -5.3857E+01
xred :
- [ -3.3194E-03, -3.3704E-03, -3.8523E-03, H]
- [ 2.8168E-01, -2.2107E-03, 3.4956E-04, H]
cartesian_forces: # hartree/bohr
- [ -1.22854244E-01, -4.91141826E-04, -1.78661486E-03, ]
- [ 1.22854244E-01, 4.91141826E-04, 1.78661486E-03, ]
force_length_stats: {min: 1.22868216E-01, max: 1.22868216E-01, mean: 1.22868216E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.31151283
2 0.89924 0.32761022
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010803055567265
Compensation charge over fine fft grid = 0.010790725944522
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03758
Atom # 2
-0.03758
Augmentation waves occupancies Rhoij:
Atom # 1
1.06699
Atom # 2
1.06697
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 50.608E-15; max= 52.518E-15
reduced coordinates (array xred) for 2 atoms
-0.003319366727 -0.003370385325 -0.003852269281
0.281684837656 -0.002210726150 0.000349561303
rms dE/dt= 3.5469E-01; max dE/dt= 6.1415E-01; dE/dt below (all hartree)
1 0.614151435523 0.002505079776 0.008956836535
2 -0.614391001734 -0.002406338484 -0.008909312074
cartesian coordinates (angstrom) at end:
1 -0.00878266609391 -0.00891765549144 -0.01019266552550
2 0.74530598046335 -0.00584932946567 0.00092489937256
cartesian forces (hartree/bohr) at end:
1 -0.12285424372573 -0.00049114182599 -0.00178661486094
2 0.12285424372573 0.00049114182599 0.00178661486094
frms,max,avg= 7.0937997E-02 1.2285424E-01 2.396E-05 -9.874E-06 -4.752E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.31741868429735 -0.02525552601265 -0.09187142227957
2 6.31741868429735 0.02525552601265 0.09187142227957
frms,max,avg= 3.6477782E+00 6.3174187E+00 1.232E-03 -5.077E-04 -2.444E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43788 Average Vxc (hartree)= -0.26293
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43788 0.23178
--- !EnergyTerms
iteration_state : {dtset: 2, timimage: 4, image: 2, }
comment : Components of total free energy in Hartree
kinetic : 5.52426726256203E-01
hartree : 1.94291399391755E-01
xc : -5.73033301581692E-01
Ewald energy : -3.95035426812505E-01
psp_core : 6.17233244879084E-03
local_psp : -1.00444167001631E+00
spherical_terms : -6.31904228469415E-02
total_energy : -1.28281036316070E+00
total_energy_eV : -3.49070452115519E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 2, timimage: 4, image: 2, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.75762569248842E-01
Ewald energy : -3.95035426812505E-01
psp_core : 6.17233244879084E-03
xc_dc : -1.97219449759735E-02
spherical_terms : 1.53764497326689E-03
total_energy_dc : -1.28280996361526E+00
total_energy_dc_eV : -3.49070343393675E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.03515857E-03 sigma(3 2)= -1.24879538E-07
sigma(2 2)= 2.22839158E-03 sigma(3 1)= -2.49118395E-05
sigma(3 3)= 2.22815702E-03 sigma(2 1)= -6.85472549E-06
-Cartesian components of stress tensor (GPa) [Pressure= -5.3857E+01 GPa]
- sigma(1 1)= 3.04554114E+01 sigma(3 2)= -3.67408225E-03
- sigma(2 2)= 6.55615328E+01 sigma(3 1)= -7.32931500E-01
- sigma(3 3)= 6.55546317E+01 sigma(2 1)= -2.01672953E-01
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN) - CELL # 3/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, timimage: 4, image: 3, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2830124279005 -1.283E+00 2.129E-04 1.058E-04 3.239E-03 1.239E-01
ETOT 2 -1.2830319115269 -1.948E-05 1.043E-09 1.672E-05 1.856E-03 1.220E-01
ETOT 3 -1.2830319949028 -8.338E-08 3.326E-09 4.397E-06 4.110E-05 1.221E-01
ETOT 4 -1.2830320539500 -5.905E-08 2.495E-09 5.839E-08 4.873E-05 1.221E-01
ETOT 5 -1.2830320573335 -3.383E-09 3.143E-11 1.672E-09 7.220E-06 1.221E-01
ETOT 6 -1.2830320574242 -9.067E-11 1.847E-12 1.102E-10 1.669E-06 1.221E-01
ETOT 7 -1.2830320574360 -1.178E-11 1.140E-14 1.645E-11 3.158E-07 1.221E-01
ETOT 8 -1.2830320574367 -7.545E-13 1.462E-14 1.917E-13 4.761E-08 1.221E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.04364860E-03 sigma(3 2)= -9.01240475E-08
sigma(2 2)= 2.22828531E-03 sigma(3 1)= -1.79616590E-05
sigma(3 3)= 2.22817550E-03 sigma(2 1)= -7.67287843E-06
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 4.761E-08 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 2, timimage: 4, image: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -7.545E-13, res2: 1.917E-13, residm: 1.462E-14, diffor: 4.761E-08, }
etotal : -1.28303206E+00
entropy : 0.00000000E+00
fermie : -4.37747443E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.04364860E-03, -7.67287843E-06, -1.79616590E-05, ]
- [ -7.67287843E-06, 2.22828531E-03, -9.01240475E-08, ]
- [ -1.79616590E-05, -9.01240475E-08, 2.22817550E-03, ]
pressure_GPa: -5.3940E+01
xred :
- [ -1.0382E-03, 5.2362E-04, -2.0529E-03, H]
- [ 2.8434E-01, 1.8217E-03, 9.9447E-04, H]
cartesian_forces: # hartree/bohr
- [ -1.22116403E-01, -5.49322690E-04, -1.28680727E-03, ]
- [ 1.22116403E-01, 5.49322690E-04, 1.28680727E-03, ]
force_length_stats: {min: 1.22124418E-01, max: 1.22124418E-01, mean: 1.22124418E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.30903690
2 0.89924 0.33141312
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010786747866994
Compensation charge over fine fft grid = 0.010774893534661
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03758
Atom # 2
-0.03758
Augmentation waves occupancies Rhoij:
Atom # 1
1.06538
Atom # 2
1.06536
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 14.253E-15; max= 14.623E-15
reduced coordinates (array xred) for 2 atoms
-0.001038210322 0.000523622020 -0.002052867546
0.284341526689 0.001821737377 0.000994466517
rms dE/dt= 3.5254E-01; max dE/dt= 6.1040E-01; dE/dt below (all hartree)
1 0.610399578032 0.002722190227 0.006437500954
2 -0.610764450779 -0.002771036669 -0.006430571738
cartesian coordinates (angstrom) at end:
1 -0.00274698620191 0.00138544419432 -0.00543165358895
2 0.75233527689715 0.00482010949916 0.00263124507708
cartesian forces (hartree/bohr) at end:
1 -0.12211640288108 -0.00054932268967 -0.00128680726924
2 0.12211640288108 0.00054932268967 0.00128680726924
frms,max,avg= 7.0508566E-02 1.2211640E-01 3.649E-05 4.885E-06 -6.929E-07 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.27947738575812 -0.02824730606091 -0.06617028471496
2 6.27947738575812 0.02824730606091 0.06617028471496
frms,max,avg= 3.6256959E+00 6.2794774E+00 1.876E-03 2.512E-04 -3.563E-05 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43775 Average Vxc (hartree)= -0.26297
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43775 0.23202
--- !EnergyTerms
iteration_state : {dtset: 2, timimage: 4, image: 3, }
comment : Components of total free energy in Hartree
kinetic : 5.51597521051892E-01
hartree : 1.93939290872535E-01
xc : -5.72841094311216E-01
Ewald energy : -3.95813878378055E-01
psp_core : 6.17233244879084E-03
local_psp : -1.00299359410125E+00
spherical_terms : -6.30927148606049E-02
total_energy : -1.28303213727791E+00
total_energy_eV : -3.49130799921854E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 2, timimage: 4, image: 3, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.75494885146892E-01
Ewald energy : -3.95813878378055E-01
psp_core : 6.17233244879084E-03
xc_dc : -1.94306820545328E-02
spherical_terms : 1.53505569396303E-03
total_energy_dc : -1.28303205743673E+00
total_energy_dc_eV : -3.49130778195963E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.04364860E-03 sigma(3 2)= -9.01240475E-08
sigma(2 2)= 2.22828531E-03 sigma(3 1)= -1.79616590E-05
sigma(3 3)= 2.22817550E-03 sigma(2 1)= -7.67287843E-06
-Cartesian components of stress tensor (GPa) [Pressure= -5.3940E+01 GPa]
- sigma(1 1)= 3.07051966E+01 sigma(3 2)= -2.65154057E-03
- sigma(2 2)= 6.55584061E+01 sigma(3 1)= -5.28450163E-01
- sigma(3 3)= 6.55551755E+01 sigma(2 1)= -2.25743839E-01
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN) - CELL # 4/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, timimage: 4, image: 4, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2810947113630 -1.281E+00 2.139E-04 7.157E-05 2.189E-03 1.302E-01
ETOT 2 -1.2811156232039 -2.091E-05 9.810E-10 2.649E-05 1.766E-03 1.284E-01
ETOT 3 -1.2811157023989 -7.919E-08 7.604E-09 7.835E-06 4.771E-05 1.285E-01
ETOT 4 -1.2811157644660 -6.207E-08 9.290E-09 4.688E-08 7.377E-05 1.286E-01
ETOT 5 -1.2811157679614 -3.495E-09 2.562E-11 6.650E-09 1.879E-05 1.286E-01
ETOT 6 -1.2811157680627 -1.013E-10 1.440E-11 4.491E-10 3.507E-06 1.286E-01
ETOT 7 -1.2811157680664 -3.635E-12 3.985E-13 7.191E-11 3.491E-07 1.286E-01
ETOT 8 -1.2811157680682 -1.897E-12 1.152E-13 5.438E-12 3.072E-07 1.286E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.69147224E-04 sigma(3 2)= -3.68368287E-07
sigma(2 2)= 2.22909215E-03 sigma(3 1)= -4.78323654E-05
sigma(3 3)= 2.22821068E-03 sigma(2 1)= -1.21347924E-05
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 3.072E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 2, timimage: 4, image: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -1.897E-12, res2: 5.438E-12, residm: 1.152E-13, diffor: 3.072E-07, }
etotal : -1.28111577E+00
entropy : 0.00000000E+00
fermie : -4.38889369E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.69147224E-04, -1.21347924E-05, -4.78323654E-05, ]
- [ -1.21347924E-05, 2.22909215E-03, -3.68368287E-07, ]
- [ -4.78323654E-05, -3.68368287E-07, 2.22821068E-03, ]
pressure_GPa: -5.3217E+01
xred :
- [ 2.9993E-03, -3.0816E-04, -1.6958E-03, H]
- [ 2.8523E-01, 1.6469E-03, 6.0091E-03, H]
cartesian_forces: # hartree/bohr
- [ -1.28583011E-01, -8.79157730E-04, -3.46583001E-03, ]
- [ 1.28583011E-01, 8.79157730E-04, 3.46583001E-03, ]
force_length_stats: {min: 1.28632716E-01, max: 1.28632716E-01, mean: 1.28632716E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.30902788
2 0.89924 0.32351380
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010926230751097
Compensation charge over fine fft grid = 0.010915042057530
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03760
Atom # 2
-0.03759
Augmentation waves occupancies Rhoij:
Atom # 1
1.07916
Atom # 2
1.07913
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 10.861E-14; max= 11.524E-14
reduced coordinates (array xred) for 2 atoms
0.002999334752 -0.000308160960 -0.001695754125
0.285228352093 0.001646927040 0.006009089547
rms dE/dt= 3.7133E-01; max dE/dt= 6.4272E-01; dE/dt below (all hartree)
1 0.642721202003 0.004383671265 0.017284070344
2 -0.643108911998 -0.004407906039 -0.017374229725
cartesian coordinates (angstrom) at end:
1 0.00793589795932 -0.00081535878225 -0.00448677217131
2 0.75468171585781 0.00435758126862 0.01589936616236
cartesian forces (hartree/bohr) at end:
1 -0.12858301140004 -0.00087915773032 -0.00346583000686
2 0.12858301140004 0.00087915773032 0.00346583000686
frms,max,avg= 7.4266133E-02 1.2858301E-01 3.877E-05 2.423E-06 9.016E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.61200373765930 -0.04520810436442 -0.17822012962619
2 6.61200373765930 0.04520810436442 0.17822012962619
frms,max,avg= 3.8189178E+00 6.6120037E+00 1.994E-03 1.246E-04 4.636E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43889 Average Vxc (hartree)= -0.26262
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43889 0.23002
--- !EnergyTerms
iteration_state : {dtset: 2, timimage: 4, image: 4, }
comment : Components of total free energy in Hartree
kinetic : 5.58669346750725E-01
hartree : 1.96948667306051E-01
xc : -5.74478810732265E-01
Ewald energy : -3.89144948608231E-01
psp_core : 6.17233244879084E-03
local_psp : -1.01535486197903E+00
spherical_terms : -6.39285558034030E-02
total_energy : -1.28111683061736E+00
total_energy_eV : -3.48609618474356E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 2, timimage: 4, image: 4, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.77778738601757E-01
Ewald energy : -3.89144948608231E-01
psp_core : 6.17233244879084E-03
xc_dc : -2.19216098816170E-02
spherical_terms : 1.55719657456546E-03
total_energy_dc : -1.28111576806825E+00
total_energy_dc_eV : -3.48609329340038E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.69147224E-04 sigma(3 2)= -3.68368287E-07
sigma(2 2)= 2.22909215E-03 sigma(3 1)= -4.78323654E-05
sigma(3 3)= 2.22821068E-03 sigma(2 1)= -1.21347924E-05
-Cartesian components of stress tensor (GPa) [Pressure= -5.3217E+01 GPa]
- sigma(1 1)= 2.85132909E+01 sigma(3 2)= -1.08377673E-02
- sigma(2 2)= 6.55821442E+01 sigma(3 1)= -1.40727654E+00
- sigma(3 3)= 6.55562106E+01 sigma(2 1)= -3.57017858E-01
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN) - CELL # 5/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, timimage: 4, image: 5, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2873091855465 -1.287E+00 2.508E-04 3.328E-04 1.236E-02 1.094E-01
ETOT 2 -1.2873294211474 -2.024E-05 2.005E-09 1.990E-05 1.875E-03 1.075E-01
ETOT 3 -1.2873298710061 -4.499E-07 1.538E-10 3.481E-06 3.925E-05 1.076E-01
ETOT 4 -1.2873299802518 -1.092E-07 8.370E-11 1.196E-07 1.849E-05 1.076E-01
ETOT 5 -1.2873299881618 -7.910E-09 2.595E-11 1.688E-09 3.621E-06 1.076E-01
ETOT 6 -1.2873299883660 -2.042E-10 1.623E-13 1.627E-10 1.048E-06 1.076E-01
ETOT 7 -1.2873299883855 -1.949E-11 2.113E-14 5.186E-12 2.575E-08 1.076E-01
ETOT 8 -1.2873299883860 -5.145E-13 1.282E-16 5.040E-13 3.175E-08 1.076E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.21892527E-03 sigma(3 2)= -8.53076536E-08
sigma(2 2)= 2.22674895E-03 sigma(3 1)= -2.11807365E-05
sigma(3 3)= 2.22656318E-03 sigma(2 1)= -5.44594022E-06
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 3.175E-08 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 2, timimage: 4, image: 5, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -5.145E-13, res2: 5.040E-13, residm: 1.282E-16, diffor: 3.175E-08, }
etotal : -1.28732999E+00
entropy : 0.00000000E+00
fermie : -4.35009230E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.21892527E-03, -5.44594022E-06, -2.11807365E-05, ]
- [ -5.44594022E-06, 2.22674895E-03, -8.53076536E-08, ]
- [ -2.11807365E-05, -8.53076536E-08, 2.22656318E-03, ]
pressure_GPa: -5.5628E+01
xred :
- [ -4.7990E-03, -6.5908E-04, -2.3717E-04, H]
- [ 2.8806E-01, 3.8915E-04, 3.8390E-03, H]
cartesian_forces: # hartree/bohr
- [ -1.07582634E-01, -3.79336748E-04, -1.47429430E-03, ]
- [ 1.07582634E-01, 3.79336748E-04, 1.47429430E-03, ]
force_length_stats: {min: 1.07593404E-01, max: 1.07593404E-01, mean: 1.07593404E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.30337772
2 0.89924 0.31081506
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010459263501476
Compensation charge over fine fft grid = 0.010449097507197
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03755
Atom # 2
-0.03754
Augmentation waves occupancies Rhoij:
Atom # 1
1.03303
Atom # 2
1.03302
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 74.452E-18; max= 12.824E-17
reduced coordinates (array xred) for 2 atoms
-0.004798969563 -0.000659079892 -0.000237165856
0.288064136245 0.000389145537 0.003838955300
rms dE/dt= 3.1060E-01; max dE/dt= 5.3772E-01; dE/dt below (all hartree)
1 0.537723982902 0.001898575246 0.007349831242
2 -0.538102354891 -0.001894792230 -0.007393111741
cartesian coordinates (angstrom) at end:
1 -0.01269752658607 -0.00174385028706 -0.00062751382947
2 0.76218487756503 0.00102963474504 0.01015743824730
cartesian forces (hartree/bohr) at end:
1 -0.10758263377934 -0.00037933674762 -0.00147429429836
2 0.10758263377934 0.00037933674762 0.00147429429836
frms,max,avg= 6.2119081E-02 1.0758263E-01 3.784E-05 -3.783E-07 4.328E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -5.53212099258739 -0.01950627820727 -0.07581125457417
2 5.53212099258739 0.01950627820727 0.07581125457417
frms,max,avg= 3.1942913E+00 5.5321210E+00 1.946E-03 -1.945E-05 2.226E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43501 Average Vxc (hartree)= -0.26382
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43501 0.23691
--- !EnergyTerms
iteration_state : {dtset: 2, timimage: 4, image: 5, }
comment : Components of total free energy in Hartree
kinetic : 5.34772945855588E-01
hartree : 1.86772982687708E-01
xc : -5.68927166225765E-01
Ewald energy : -4.11463658846618E-01
psp_core : 6.17233244879084E-03
local_psp : -9.73526057514757E-01
spherical_terms : -6.11314213131388E-02
total_energy : -1.28733004290819E+00
total_energy_eV : -3.50300319520851E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 2, timimage: 4, image: 5, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.70018459097589E-01
Ewald energy : -4.11463658846618E-01
psp_core : 6.17233244879084E-03
xc_dc : -1.35032282948970E-02
spherical_terms : 1.48302540427658E-03
total_energy_dc : -1.28732998838604E+00
total_energy_dc_eV : -3.50300304684618E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.21892527E-03 sigma(3 2)= -8.53076536E-08
sigma(2 2)= 2.22674895E-03 sigma(3 1)= -2.11807365E-05
sigma(3 3)= 2.22656318E-03 sigma(2 1)= -5.44594022E-06
-Cartesian components of stress tensor (GPa) [Pressure= -5.5628E+01 GPa]
- sigma(1 1)= 3.58620135E+01 sigma(3 2)= -2.50983740E-03
- sigma(2 2)= 6.55132049E+01 sigma(3 1)= -6.23158679E-01
- sigma(3 3)= 6.55077394E+01 sigma(2 1)= -1.60225066E-01
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN) - CELL # 6/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, timimage: 4, image: 6, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2873007436968 -1.287E+00 2.904E-04 2.861E-04 1.222E-02 1.093E-01
ETOT 2 -1.2873231082458 -2.236E-05 2.446E-09 2.625E-05 1.818E-03 1.075E-01
ETOT 3 -1.2873235970549 -4.888E-07 3.669E-10 4.544E-06 4.471E-05 1.076E-01
ETOT 4 -1.2873237176690 -1.206E-07 1.033E-10 1.310E-07 2.491E-05 1.076E-01
ETOT 5 -1.2873237261279 -8.459E-09 3.009E-11 2.394E-09 1.684E-06 1.076E-01
ETOT 6 -1.2873237263899 -2.620E-10 3.151E-13 2.176E-10 1.197E-06 1.076E-01
ETOT 7 -1.2873237264136 -2.372E-11 2.318E-14 7.978E-12 8.899E-08 1.076E-01
ETOT 8 -1.2873237264144 -7.427E-13 5.880E-16 7.269E-13 4.544E-08 1.076E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.21909454E-03 sigma(3 2)= -3.51674727E-07
sigma(2 2)= 2.22628623E-03 sigma(3 1)= -1.45766267E-05
sigma(3 3)= 2.22664036E-03 sigma(2 1)= -3.21108045E-05
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 4.544E-08 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 2, timimage: 4, image: 6, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -7.427E-13, res2: 7.269E-13, residm: 5.880E-16, diffor: 4.544E-08, }
etotal : -1.28732373E+00
entropy : 0.00000000E+00
fermie : -4.35010026E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.21909454E-03, -3.21108045E-05, -1.45766267E-05, ]
- [ -3.21108045E-05, 2.22628623E-03, -3.51674727E-07, ]
- [ -1.45766267E-05, -3.51674727E-07, 2.22664036E-03, ]
pressure_GPa: -5.5626E+01
xred :
- [ -5.7909E-03, -3.4997E-03, -3.1333E-03, H]
- [ 2.8701E-01, 2.6802E-03, -3.2678E-04, H]
cartesian_forces: # hartree/bohr
- [ -1.07585242E-01, -2.23663054E-03, -1.01548352E-03, ]
- [ 1.07585242E-01, 2.23663054E-03, 1.01548352E-03, ]
force_length_stats: {min: 1.07613280E-01, max: 1.07613280E-01, mean: 1.07613280E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.30422360
2 0.89924 0.31516420
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010459661122807
Compensation charge over fine fft grid = 0.010449268379091
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03755
Atom # 2
-0.03754
Augmentation waves occupancies Rhoij:
Atom # 1
1.03307
Atom # 2
1.03306
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 53.498E-17; max= 58.800E-17
reduced coordinates (array xred) for 2 atoms
-0.005790915374 -0.003499687201 -0.003133264208
0.287013553470 0.002680203315 -0.000326777763
rms dE/dt= 3.1065E-01; max dE/dt= 5.3775E-01; dE/dt below (all hartree)
1 0.537749275555 0.011187848833 0.005101628584
2 -0.538103142262 -0.011178456522 -0.005053206613
cartesian coordinates (angstrom) at end:
1 -0.01532210216475 -0.00925977352088 -0.00829026003808
2 0.75940515526262 0.00709151254406 -0.00086461672150
cartesian forces (hartree/bohr) at end:
1 -0.10758524178170 -0.00223663053540 -0.00101548351965
2 0.10758524178170 0.00223663053540 0.00101548351965
frms,max,avg= 6.2130556E-02 1.0758524E-01 3.539E-05 -9.392E-07 -4.842E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -5.53225510144925 -0.11501215672911 -0.05221825771794
2 5.53225510144925 0.11501215672911 0.05221825771794
frms,max,avg= 3.1948814E+00 5.5322551E+00 1.820E-03 -4.830E-05 -2.490E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43501 Average Vxc (hartree)= -0.26382
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43501 0.23690
--- !EnergyTerms
iteration_state : {dtset: 2, timimage: 4, image: 6, }
comment : Components of total free energy in Hartree
kinetic : 5.34791477341517E-01
hartree : 1.86778961722239E-01
xc : -5.68930733311286E-01
Ewald energy : -4.11451025112095E-01
psp_core : 6.17233244879084E-03
local_psp : -9.73550967710548E-01
spherical_terms : -6.11338016769339E-02
total_energy : -1.28732375629832E+00
total_energy_eV : -3.50298608847306E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 2, timimage: 4, image: 6, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.70020051341355E-01
Ewald energy : -4.11451025112095E-01
psp_core : 6.17233244879084E-03
xc_dc : -1.35080710227493E-02
spherical_terms : 1.48308861302812E-03
total_energy_dc : -1.28732372641438E+00
total_energy_dc_eV : -3.50298600715473E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.21909454E-03 sigma(3 2)= -3.51674727E-07
sigma(2 2)= 2.22628623E-03 sigma(3 1)= -1.45766267E-05
sigma(3 3)= 2.22664036E-03 sigma(2 1)= -3.21108045E-05
-Cartesian components of stress tensor (GPa) [Pressure= -5.5626E+01 GPa]
- sigma(1 1)= 3.58669937E+01 sigma(3 2)= -1.03466259E-02
- sigma(2 2)= 6.54995911E+01 sigma(3 1)= -4.28859093E-01
- sigma(3 3)= 6.55100100E+01 sigma(2 1)= -9.44732326E-01
------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN):
Moving images of the cell...
At PIMD time step 4, the temperature is 612.17449 K
Energy:
Internal energy (PRIMITIVE estimator) = -1.267062835 Ha
Internal energy (VIRIAL estimator) = -1.281209273 Ha
Stress tensor from PRIMITIVE estimator (Ha/Bohr^3):
0.000998468 -0.000017982 -0.000026232
-0.000017982 0.002136638 -0.000000294
-0.000026232 -0.000000294 0.002136513
Pressure (primitive estimator) = -51.698787483 GPa
Center of mass, in cartes. coordinates :
0.7057251427 -0.0030000477 -0.0013284431
Center of mass, in reduced coordinates :
0.1411450285 -0.0006000095 -0.0002656886
Atomic positions:
xred
-0.0030636708 -0.0058436181 -0.0041683311
0.2824197344 0.0016299079 0.0010860939
xred_2img
-0.0033193667 -0.0033703853 -0.0038522693
0.2816848377 -0.0022107262 0.0003495613
xred_3img
-0.0010382103 0.0005236220 -0.0020528675
0.2843415267 0.0018217374 0.0009944665
xred_4img
0.0029993348 -0.0003081610 -0.0016957541
0.2852283521 0.0016469270 0.0060090895
xred_5img
-0.0047989696 -0.0006590799 -0.0002371659
0.2880641362 0.0003891455 0.0038389553
xred_6img
-0.0057909154 -0.0034996872 -0.0031332642
0.2870135535 0.0026802033 -0.0003267778
Velocities:
vel
-0.0014918304 -0.0019548074 -0.0014021791
0.0001429523 0.0004955033 0.0003303988
vel_2img
-0.0004485409 -0.0001986346 -0.0001728666
-0.0005417968 -0.0013435512 -0.0002349890
vel_3img
-0.0007335032 0.0008236720 0.0001338559
0.0001119734 0.0000545047 -0.0011179384
vel_4img
0.0023204216 0.0005286929 -0.0001369164
-0.0003826908 0.0002971531 0.0008820886
vel_5img
0.0000186103 0.0010878095 0.0010122059
0.0007424085 -0.0006560050 0.0013475431
vel_6img
-0.0010965521 0.0007515395 0.0004023782
0.0016903387 0.0003569930 -0.0004269304
================================================================================
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN) - TIME STEP 5
================================================================================
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN) - CELL # 1/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, timimage: 5, image: 1, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2843908754840 -1.284E+00 2.663E-04 1.245E-04 5.592E-03 1.189E-01
ETOT 2 -1.2844118039440 -2.093E-05 1.626E-09 2.787E-05 1.673E-03 1.172E-01
ETOT 3 -1.2844121160075 -3.121E-07 4.049E-09 6.015E-06 4.810E-05 1.173E-01
ETOT 4 -1.2844122208311 -1.048E-07 2.197E-09 7.683E-08 4.955E-05 1.173E-01
ETOT 5 -1.2844122257410 -4.910E-09 2.381E-11 3.642E-09 7.003E-06 1.173E-01
ETOT 6 -1.2844122259970 -2.559E-10 2.829E-12 2.064E-10 1.636E-06 1.173E-01
ETOT 7 -1.2844122260159 -1.899E-11 9.062E-15 3.233E-11 3.511E-07 1.173E-01
ETOT 8 -1.2844122260179 -1.984E-12 2.067E-14 7.886E-13 7.258E-08 1.173E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.10122824E-03 sigma(3 2)= -1.54419655E-06
sigma(2 2)= 2.22622318E-03 sigma(3 1)= -3.95771152E-05
sigma(3 3)= 2.22691521E-03 sigma(2 1)= -5.62581026E-05
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 7.258E-08 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 2, timimage: 5, image: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -1.984E-12, res2: 7.886E-13, residm: 2.067E-14, diffor: 7.258E-08, }
etotal : -1.28441223E+00
entropy : 0.00000000E+00
fermie : -4.36879414E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.10122824E-03, -5.62581026E-05, -3.95771152E-05, ]
- [ -5.62581026E-05, 2.22622318E-03, -1.54419655E-06, ]
- [ -3.95771152E-05, -1.54419655E-06, 2.22691521E-03, ]
pressure_GPa: -5.4472E+01
xred :
- [ -4.7106E-03, -7.8215E-03, -5.5837E-03, H]
- [ 2.8274E-01, 2.1052E-03, 1.4000E-03, H]
cartesian_forces: # hartree/bohr
- [ -1.17334409E-01, -3.99405134E-03, -2.80958849E-03, ]
- [ 1.17334409E-01, 3.99405134E-03, 2.80958849E-03, ]
force_length_stats: {min: 1.17435981E-01, max: 1.17435981E-01, mean: 1.17435981E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.31351935
2 0.89924 0.32698496
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010683490551128
Compensation charge over fine fft grid = 0.010671899560319
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03757
Atom # 2
-0.03757
Augmentation waves occupancies Rhoij:
Atom # 1
1.05518
Atom # 2
1.05517
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 20.524E-15; max= 20.666E-15
reduced coordinates (array xred) for 2 atoms
-0.004710581391 -0.007821528085 -0.005583709604
0.282741557600 0.002105233977 0.001399985695
rms dE/dt= 3.3901E-01; max dE/dt= 5.8654E-01; dE/dt below (all hartree)
1 0.586542492692 0.019998279555 0.014069166199
2 -0.586801596158 -0.019942233808 -0.014026718719
cartesian coordinates (angstrom) at end:
1 -0.01246366155575 -0.02069487199359 -0.01477385930804
2 0.74810194101480 0.00557020919789 0.00370420261011
cartesian forces (hartree/bohr) at end:
1 -0.11733440888498 -0.00399405133632 -0.00280958849180
2 0.11733440888498 0.00399405133632 0.00280958849180
frms,max,avg= 6.7801696E-02 1.1733441E-01 2.591E-05 -5.605E-06 -4.245E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.03357738830563 -0.20538236020911 -0.14447483696937
2 6.03357738830563 0.20538236020911 0.14447483696937
frms,max,avg= 3.4865031E+00 6.0335774E+00 1.332E-03 -2.882E-04 -2.183E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43688 Average Vxc (hartree)= -0.26324
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43688 0.23353
--- !EnergyTerms
iteration_state : {dtset: 2, timimage: 5, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 5.46316049889169E-01
hartree : 1.91682497818292E-01
xc : -5.71611331415192E-01
Ewald energy : -4.00781261673622E-01
psp_core : 6.17233244879084E-03
local_psp : -9.93716568395165E-01
spherical_terms : -6.24741372411967E-02
total_energy : -1.28441241856892E+00
total_energy_eV : -3.49506393562300E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 2, timimage: 5, image: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.73758827217836E-01
Ewald energy : -4.00781261673622E-01
psp_core : 6.17233244879084E-03
xc_dc : -1.75631265515166E-02
spherical_terms : 1.51865697626044E-03
total_energy_dc : -1.28441222601792E+00
total_energy_dc_eV : -3.49506341166508E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.10122824E-03 sigma(3 2)= -1.54419655E-06
sigma(2 2)= 2.22622318E-03 sigma(3 1)= -3.95771152E-05
sigma(3 3)= 2.22691521E-03 sigma(2 1)= -5.62581026E-05
-Cartesian components of stress tensor (GPa) [Pressure= -5.4472E+01 GPa]
- sigma(1 1)= 3.23992481E+01 sigma(3 2)= -4.54318233E-02
- sigma(2 2)= 6.54977363E+01 sigma(3 1)= -1.16439873E+00
- sigma(3 3)= 6.55180963E+01 sigma(2 1)= -1.65517024E+00
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN) - CELL # 2/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, timimage: 5, image: 2, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2841634063391 -1.284E+00 1.904E-04 1.296E-04 5.963E-03 1.198E-01
ETOT 2 -1.2841813793281 -1.797E-05 1.086E-09 1.982E-05 1.676E-03 1.181E-01
ETOT 3 -1.2841816934176 -3.141E-07 2.941E-09 3.974E-06 4.509E-05 1.182E-01
ETOT 4 -1.2841817896524 -9.623E-08 1.232E-09 6.907E-08 4.302E-05 1.182E-01
ETOT 5 -1.2841817942177 -4.565E-09 2.859E-11 2.237E-09 3.754E-06 1.182E-01
ETOT 6 -1.2841817944181 -2.005E-10 1.152E-12 1.586E-10 1.098E-06 1.182E-01
ETOT 7 -1.2841817944344 -1.627E-11 1.551E-14 1.092E-11 1.901E-07 1.182E-01
ETOT 8 -1.2841817944352 -7.676E-13 5.565E-15 5.152E-13 6.219E-08 1.182E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.09014861E-03 sigma(3 2)= -2.04524666E-07
sigma(2 2)= 2.22775069E-03 sigma(3 1)= -3.15104399E-05
sigma(3 3)= 2.22736852E-03 sigma(2 1)= -8.49350700E-06
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 6.219E-08 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 2, timimage: 5, image: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -7.676E-13, res2: 5.152E-13, residm: 5.565E-15, diffor: 6.219E-08, }
etotal : -1.28418179E+00
entropy : 0.00000000E+00
fermie : -4.37035732E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.09014861E-03, -8.49350700E-06, -3.15104399E-05, ]
- [ -8.49350700E-06, 2.22775069E-03, -2.04524666E-07, ]
- [ -3.15104399E-05, -2.04524666E-07, 2.22736852E-03, ]
pressure_GPa: -5.4382E+01
xred :
- [ -5.3008E-03, -4.5380E-03, -5.0814E-03, H]
- [ 2.8196E-01, -3.0462E-03, 4.3904E-04, H]
cartesian_forces: # hartree/bohr
- [ -1.18196550E-01, -6.02717648E-04, -2.23939299E-03, ]
- [ 1.18196550E-01, 6.02717648E-04, 2.23939299E-03, ]
force_length_stats: {min: 1.18219299E-01, max: 1.18219299E-01, mean: 1.18219299E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.31042945
2 0.89924 0.32484957
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010701081403074
Compensation charge over fine fft grid = 0.010689182900286
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03757
Atom # 2
-0.03757
Augmentation waves occupancies Rhoij:
Atom # 1
1.05692
Atom # 2
1.05691
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 54.266E-16; max= 55.649E-16
reduced coordinates (array xred) for 2 atoms
-0.005300756385 -0.004538017132 -0.005081367881
0.281956650028 -0.003046167435 0.000439039552
rms dE/dt= 3.4127E-01; max dE/dt= 5.9087E-01; dE/dt below (all hartree)
1 0.590870168152 0.003077496916 0.011227183526
2 -0.591095334399 -0.002949679562 -0.011166746372
cartesian coordinates (angstrom) at end:
1 -0.01402519733507 -0.01200707619150 -0.01344472035595
2 0.74602516502723 -0.00805981189944 0.00116164862279
cartesian forces (hartree/bohr) at end:
1 -0.11819655025505 -0.00060271764780 -0.00223939298979
2 0.11819655025505 0.00060271764780 0.00223939298979
frms,max,avg= 6.8253944E-02 1.1819655E-01 2.252E-05 -1.278E-05 -6.044E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.07791047631835 -0.03099298497201 -0.11515420783346
2 6.07791047631835 0.03099298497201 0.11515420783346
frms,max,avg= 3.5097586E+00 6.0779105E+00 1.158E-03 -6.573E-04 -3.108E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43704 Average Vxc (hartree)= -0.26320
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43704 0.23327
--- !EnergyTerms
iteration_state : {dtset: 2, timimage: 5, image: 2, }
comment : Components of total free energy in Hartree
kinetic : 5.47224186982024E-01
hartree : 1.92075192963188E-01
xc : -5.71825242748860E-01
Ewald energy : -3.99915973439297E-01
psp_core : 6.17233244879084E-03
local_psp : -9.95332845570558E-01
spherical_terms : -6.25795065795823E-02
total_energy : -1.28418185594430E+00
total_energy_eV : -3.49443654281475E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 2, timimage: 5, image: 2, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.74071464764037E-01
Ewald energy : -3.99915973439297E-01
psp_core : 6.17233244879084E-03
xc_dc : -1.78881397945569E-02
spherical_terms : 1.52145111394614E-03
total_energy_dc : -1.28418179443515E+00
total_energy_dc_eV : -3.49443637543986E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.09014861E-03 sigma(3 2)= -2.04524666E-07
sigma(2 2)= 2.22775069E-03 sigma(3 1)= -3.15104399E-05
sigma(3 3)= 2.22736852E-03 sigma(2 1)= -8.49350700E-06
-Cartesian components of stress tensor (GPa) [Pressure= -5.4382E+01 GPa]
- sigma(1 1)= 3.20732741E+01 sigma(3 2)= -6.01732240E-03
- sigma(2 2)= 6.55426770E+01 sigma(3 1)= -9.27068994E-01
- sigma(3 3)= 6.55314333E+01 sigma(2 1)= -2.49887561E-01
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN) - CELL # 3/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, timimage: 5, image: 3, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2846062315053 -1.285E+00 2.347E-04 1.879E-04 7.088E-03 1.185E-01
ETOT 2 -1.2846265302689 -2.030E-05 1.342E-09 1.684E-05 1.895E-03 1.166E-01
ETOT 3 -1.2846267471722 -2.169E-07 1.481E-09 3.689E-06 4.136E-05 1.167E-01
ETOT 4 -1.2846268322956 -8.512E-08 5.833E-10 7.788E-08 3.568E-05 1.167E-01
ETOT 5 -1.2846268370798 -4.784E-09 3.602E-11 1.430E-09 5.100E-07 1.167E-01
ETOT 6 -1.2846268372392 -1.594E-10 4.031E-13 1.353E-10 8.880E-07 1.167E-01
ETOT 7 -1.2846268372547 -1.545E-11 1.573E-14 4.471E-12 1.291E-07 1.167E-01
ETOT 8 -1.2846268372550 -3.477E-13 2.145E-15 2.656E-13 4.593E-08 1.167E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.10769271E-03 sigma(3 2)= -1.58900624E-07
sigma(2 2)= 2.22757860E-03 sigma(3 1)= -2.29080276E-05
sigma(3 3)= 2.22740078E-03 sigma(2 1)= -1.03153466E-05
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 4.593E-08 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 2, timimage: 5, image: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -3.477E-13, res2: 2.656E-13, residm: 2.145E-15, diffor: 4.593E-08, }
etotal : -1.28462684E+00
entropy : 0.00000000E+00
fermie : -4.36758785E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.10769271E-03, -1.03153466E-05, -2.29080276E-05, ]
- [ -1.03153466E-05, 2.22757860E-03, -1.58900624E-07, ]
- [ -2.29080276E-05, -1.58900624E-07, 2.22740078E-03, ]
pressure_GPa: -5.4553E+01
xred :
- [ -2.3835E-03, 5.4783E-04, -2.7826E-03, H]
- [ 2.8565E-01, 2.3743E-03, 1.2828E-03, H]
cartesian_forces: # hartree/bohr
- [ -1.16709841E-01, -7.30919538E-04, -1.62439875E-03, ]
- [ 1.16709841E-01, 7.30919538E-04, 1.62439875E-03, ]
force_length_stats: {min: 1.16723433E-01, max: 1.16723433E-01, mean: 1.16723433E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.30700744
2 0.89924 0.32367327
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010667661472621
Compensation charge over fine fft grid = 0.010656428195994
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03757
Atom # 2
-0.03757
Augmentation waves occupancies Rhoij:
Atom # 1
1.05362
Atom # 2
1.05360
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 20.701E-16; max= 21.453E-16
reduced coordinates (array xred) for 2 atoms
-0.002383464241 0.000547829128 -0.002782615210
0.285652451493 0.002374290235 0.001282819971
rms dE/dt= 3.3695E-01; max dE/dt= 5.8336E-01; dE/dt below (all hartree)
1 0.583355074771 0.003626759387 0.008129888424
2 -0.583743333143 -0.003682435995 -0.008114099114
cartesian coordinates (angstrom) at end:
1 -0.00630637476817 0.00144949344259 -0.00736248274626
2 0.75580383453851 0.00628210139362 0.00339419545665
cartesian forces (hartree/bohr) at end:
1 -0.11670984079144 -0.00073091953813 -0.00162439875375
2 0.11670984079144 0.00073091953813 0.00162439875375
frms,max,avg= 6.7390306E-02 1.1670984E-01 3.883E-05 5.568E-06 -1.579E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.00146080833170 -0.03758539067801 -0.08352993536463
2 6.00146080833170 0.03758539067801 0.08352993536463
frms,max,avg= 3.4653486E+00 6.0014608E+00 1.997E-03 2.863E-04 -8.119E-05 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43676 Average Vxc (hartree)= -0.26328
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43676 0.23376
--- !EnergyTerms
iteration_state : {dtset: 2, timimage: 5, image: 3, }
comment : Components of total free energy in Hartree
kinetic : 5.45513884123433E-01
hartree : 1.91348250905509E-01
xc : -5.71428103103101E-01
Ewald energy : -4.01510833602209E-01
psp_core : 6.17233244879084E-03
local_psp : -9.92343077948126E-01
spherical_terms : -6.23793248717646E-02
total_energy : -1.28462687204747E+00
total_energy_eV : -3.49564749321547E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 2, timimage: 5, image: 3, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.73517569236892E-01
Ewald energy : -4.01510833602209E-01
psp_core : 6.17233244879084E-03
xc_dc : -1.72869093865627E-02
spherical_terms : 1.51614252187360E-03
total_energy_dc : -1.28462683725500E+00
total_energy_dc_eV : -3.49564739854035E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.10769271E-03 sigma(3 2)= -1.58900624E-07
sigma(2 2)= 2.22757860E-03 sigma(3 1)= -2.29080276E-05
sigma(3 3)= 2.22740078E-03 sigma(2 1)= -1.03153466E-05
-Cartesian components of stress tensor (GPa) [Pressure= -5.4553E+01 GPa]
- sigma(1 1)= 3.25894391E+01 sigma(3 2)= -4.67501696E-03
- sigma(2 2)= 6.55376139E+01 sigma(3 1)= -6.73977327E-01
- sigma(3 3)= 6.55323824E+01 sigma(2 1)= -3.03487924E-01
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN) - CELL # 4/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, timimage: 5, image: 4, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2822318233501 -1.282E+00 2.360E-04 1.443E-04 3.611E-03 1.264E-01
ETOT 2 -1.2822537931366 -2.197E-05 1.100E-09 2.112E-05 1.837E-03 1.246E-01
ETOT 3 -1.2822541088475 -3.157E-07 5.128E-09 4.686E-06 5.011E-05 1.246E-01
ETOT 4 -1.2822542294234 -1.206E-07 2.854E-09 5.721E-08 5.385E-05 1.247E-01
ETOT 5 -1.2822542328941 -3.471E-09 4.432E-11 2.907E-09 7.367E-06 1.247E-01
ETOT 6 -1.2822542330912 -1.971E-10 3.510E-12 1.963E-10 2.159E-06 1.247E-01
ETOT 7 -1.2822542331050 -1.379E-11 3.893E-14 3.447E-11 3.093E-07 1.247E-01
ETOT 8 -1.2822542331074 -2.372E-12 2.648E-14 1.087E-12 1.327E-07 1.247E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.01440449E-03 sigma(3 2)= -6.41038719E-07
sigma(2 2)= 2.22840622E-03 sigma(3 1)= -6.15392035E-05
sigma(3 3)= 2.22693590E-03 sigma(2 1)= -1.59066728E-05
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 1.327E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 2, timimage: 5, image: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -2.372E-12, res2: 1.087E-12, residm: 2.648E-14, diffor: 1.327E-07, }
etotal : -1.28225423E+00
entropy : 0.00000000E+00
fermie : -4.38208382E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.01440449E-03, -1.59066728E-05, -6.15392035E-05, ]
- [ -1.59066728E-05, 2.22840622E-03, -6.41038719E-07, ]
- [ -6.15392035E-05, -6.41038719E-07, 2.22693590E-03, ]
pressure_GPa: -5.3642E+01
xred :
- [ 2.8771E-03, -4.7625E-04, -2.2682E-03, H]
- [ 2.8682E-01, 2.1650E-03, 7.9522E-03, H]
cartesian_forces: # hartree/bohr
- [ -1.24679023E-01, -1.14393621E-03, -4.42609534E-03, ]
- [ 1.24679023E-01, 1.14393621E-03, 4.42609534E-03, ]
force_length_stats: {min: 1.24762805E-01, max: 1.24762805E-01, mean: 1.24762805E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.30697446
2 0.89924 0.32260627
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010843706435945
Compensation charge over fine fft grid = 0.010833351183745
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03759
Atom # 2
-0.03759
Augmentation waves occupancies Rhoij:
Atom # 1
1.07101
Atom # 2
1.07099
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 25.505E-15; max= 26.476E-15
reduced coordinates (array xred) for 2 atoms
0.002877081882 -0.000476249641 -0.002268198438
0.286819690226 0.002165041954 0.007952221985
rms dE/dt= 3.6016E-01; max dE/dt= 6.2320E-01; dE/dt below (all hartree)
1 0.623198848843 0.005705551102 0.022087308606
2 -0.623591379126 -0.005733810982 -0.022173644818
cartesian coordinates (angstrom) at end:
1 0.00761243079570 -0.00126010227735 -0.00600139458888
2 0.75889221521095 0.00572845428745 0.02104067316147
cartesian forces (hartree/bohr) at end:
1 -0.12467902279692 -0.00114393620846 -0.00442609534234
2 0.12467902279692 0.00114393620846 0.00442609534234
frms,max,avg= 7.2031839E-02 1.2467902E-01 3.925E-05 2.826E-06 8.634E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.41125258900791 -0.05882355999940 -0.22759895438884
2 6.41125258900791 0.05882355999940 0.22759895438884
frms,max,avg= 3.7040258E+00 6.4112526E+00 2.018E-03 1.453E-04 4.440E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43821 Average Vxc (hartree)= -0.26283
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43821 0.23120
--- !EnergyTerms
iteration_state : {dtset: 2, timimage: 5, image: 4, }
comment : Components of total free energy in Hartree
kinetic : 5.54486528738848E-01
hartree : 1.95165725405878E-01
xc : -5.73508579269672E-01
Ewald energy : -3.93108102939234E-01
psp_core : 6.17233244879084E-03
local_psp : -1.00802856804047E+00
spherical_terms : -6.34340005256649E-02
total_energy : -1.28225466418153E+00
total_energy_eV : -3.48919238733190E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 2, timimage: 5, image: 4, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.76416764411904E-01
Ewald energy : -3.93108102939234E-01
psp_core : 6.17233244879084E-03
xc_dc : -2.04457968236130E-02
spherical_terms : 1.54409861859039E-03
total_energy_dc : -1.28225423310737E+00
total_energy_dc_eV : -3.48919121431946E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.01440449E-03 sigma(3 2)= -6.41038719E-07
sigma(2 2)= 2.22840622E-03 sigma(3 1)= -6.15392035E-05
sigma(3 3)= 2.22693590E-03 sigma(2 1)= -1.59066728E-05
-Cartesian components of stress tensor (GPa) [Pressure= -5.3642E+01 GPa]
- sigma(1 1)= 2.98448056E+01 sigma(3 2)= -1.88600071E-02
- sigma(2 2)= 6.55619636E+01 sigma(3 1)= -1.81054557E+00
- sigma(3 3)= 6.55187051E+01 sigma(2 1)= -4.67990392E-01
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN) - CELL # 5/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, timimage: 5, image: 5, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2899534900701 -1.290E+00 2.909E-04 4.532E-04 1.477E-02 1.005E-01
ETOT 2 -1.2899754261916 -2.194E-05 3.529E-09 2.744E-05 1.867E-03 9.863E-02
ETOT 3 -1.2899760066985 -5.805E-07 8.339E-10 4.181E-06 3.918E-05 9.867E-02
ETOT 4 -1.2899761269395 -1.202E-07 3.473E-10 1.702E-07 9.939E-06 9.868E-02
ETOT 5 -1.2899761379658 -1.103E-08 2.263E-11 2.088E-09 5.872E-06 9.868E-02
ETOT 6 -1.2899761382178 -2.519E-10 1.964E-13 1.964E-10 8.446E-07 9.868E-02
ETOT 7 -1.2899761382422 -2.440E-11 1.447E-14 7.255E-12 3.060E-08 9.868E-02
ETOT 8 -1.2899761382429 -7.054E-13 1.529E-16 7.020E-13 1.875E-08 9.868E-02
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.33191067E-03 sigma(3 2)= -1.50109899E-07
sigma(2 2)= 2.22626384E-03 sigma(3 1)= -2.65427755E-05
sigma(3 3)= 2.22596626E-03 sigma(2 1)= -7.00491142E-06
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 1.875E-08 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 2, timimage: 5, image: 5, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -7.054E-13, res2: 7.020E-13, residm: 1.529E-16, diffor: 1.875E-08, }
etotal : -1.28997614E+00
entropy : 0.00000000E+00
fermie : -4.33192532E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.33191067E-03, -7.00491142E-06, -2.65427755E-05, ]
- [ -7.00491142E-06, 2.22626384E-03, -1.50109899E-07, ]
- [ -2.65427755E-05, -1.50109899E-07, 2.22596626E-03, ]
pressure_GPa: -5.6725E+01
xred :
- [ -7.4149E-03, -9.5311E-04, -3.6889E-04, H]
- [ 2.9056E-01, 5.1784E-04, 5.2026E-03, H]
cartesian_forces: # hartree/bohr
- [ -9.86753135E-02, -4.79334104E-04, -1.81481298E-03, ]
- [ 9.86753135E-02, 4.79334104E-04, 1.81481298E-03, ]
force_length_stats: {min: 9.86931649E-02, max: 9.86931649E-02, mean: 9.86931649E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.29958071
2 0.89924 0.30155473
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010246518552063
Compensation charge over fine fft grid = 0.010237458927536
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03752
Atom # 2
-0.03752
Augmentation waves occupancies Rhoij:
Atom # 1
1.01202
Atom # 2
1.01201
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 10.106E-17; max= 15.293E-17
reduced coordinates (array xred) for 2 atoms
-0.007414878553 -0.000953110216 -0.000368891294
0.290557517946 0.000517844576 0.005202630926
rms dE/dt= 2.8490E-01; max dE/dt= 4.9321E-01; dE/dt below (all hartree)
1 0.493214206980 0.002400488747 0.009048531564
2 -0.493538927582 -0.002392852297 -0.009099598282
cartesian coordinates (angstrom) at end:
1 -0.01961892367354 -0.00252182101749 -0.00097604432618
2 0.76878208140653 0.00137015773550 0.01376556855254
cartesian forces (hartree/bohr) at end:
1 -0.09867531345621 -0.00047933410443 -0.00181481298461
2 0.09867531345621 0.00047933410443 0.00181481298461
frms,max,avg= 5.6980525E-02 9.8675313E-02 3.247E-05 -7.636E-07 5.107E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -5.07408820405804 -0.02464834860814 -0.09332142797663
2 5.07408820405804 0.02464834860814 0.09332142797663
frms,max,avg= 2.9300562E+00 5.0740882E+00 1.670E-03 -3.927E-05 2.626E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43319 Average Vxc (hartree)= -0.26439
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43319 0.24025
--- !EnergyTerms
iteration_state : {dtset: 2, timimage: 5, image: 5, }
comment : Components of total free energy in Hartree
kinetic : 5.23675139801831E-01
hartree : 1.82042074832387E-01
xc : -5.66333398486152E-01
Ewald energy : -4.21619402433703E-01
psp_core : 6.17233244879084E-03
local_psp : -9.54054742711279E-01
spherical_terms : -5.98581687135972E-02
total_energy : -1.28997616526172E+00
total_energy_eV : -3.51020366031875E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 2, timimage: 5, image: 5, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.66385064021397E-01
Ewald energy : -4.21619402433703E-01
psp_core : 6.17233244879084E-03
xc_dc : -9.59319984982832E-03
spherical_terms : 1.44919561325538E-03
total_energy_dc : -1.28997613824288E+00
total_energy_dc_eV : -3.51020358679675E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.33191067E-03 sigma(3 2)= -1.50109899E-07
sigma(2 2)= 2.22626384E-03 sigma(3 1)= -2.65427755E-05
sigma(3 3)= 2.22596626E-03 sigma(2 1)= -7.00491142E-06
-Cartesian components of stress tensor (GPa) [Pressure= -5.6725E+01 GPa]
- sigma(1 1)= 3.91861581E+01 sigma(3 2)= -4.41638496E-03
- sigma(2 2)= 6.54989325E+01 sigma(3 1)= -7.80915285E-01
- sigma(3 3)= 6.54901773E+01 sigma(2 1)= -2.06091575E-01
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN) - CELL # 6/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, timimage: 5, image: 6, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2898650732011 -1.290E+00 3.513E-04 3.946E-04 1.437E-02 1.007E-01
ETOT 2 -1.2898891478638 -2.407E-05 4.406E-09 3.354E-05 1.807E-03 9.889E-02
ETOT 3 -1.2898897173458 -5.695E-07 3.292E-10 5.152E-06 4.267E-05 9.893E-02
ETOT 4 -1.2898898420141 -1.247E-07 1.905E-10 1.777E-07 1.620E-05 9.894E-02
ETOT 5 -1.2898898532888 -1.127E-08 2.909E-11 2.741E-09 4.518E-06 9.894E-02
ETOT 6 -1.2898898535938 -3.050E-10 2.754E-13 2.460E-10 1.052E-06 9.894E-02
ETOT 7 -1.2898898536220 -2.814E-11 2.479E-14 9.313E-12 3.879E-08 9.894E-02
ETOT 8 -1.2898898536229 -8.988E-13 1.903E-16 8.985E-13 2.756E-08 9.894E-02
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.32879961E-03 sigma(3 2)= -5.65024651E-07
sigma(2 2)= 2.22555584E-03 sigma(3 1)= -1.76718565E-05
sigma(3 3)= 2.22609924E-03 sigma(2 1)= -3.93382455E-05
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 2.756E-08 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 2, timimage: 5, image: 6, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -8.988E-13, res2: 8.985E-13, residm: 1.903E-16, diffor: 2.756E-08, }
etotal : -1.28988985E+00
entropy : 0.00000000E+00
fermie : -4.33247690E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.32879961E-03, -3.93382455E-05, -1.76718565E-05, ]
- [ -3.93382455E-05, 2.22555584E-03, -5.65024651E-07, ]
- [ -1.76718565E-05, -5.65024651E-07, 2.22609924E-03, ]
pressure_GPa: -5.6689E+01
xred :
- [ -8.6130E-03, -4.7141E-03, -4.1420E-03, H]
- [ 2.8911E-01, 3.5238E-03, -4.4161E-04, H]
cartesian_forces: # hartree/bohr
- [ -9.89390410E-02, -2.69366563E-03, -1.21002670E-03, ]
- [ 9.89390410E-02, 2.69366563E-03, 1.21002670E-03, ]
force_length_stats: {min: 9.89830987E-02, max: 9.89830987E-02, mean: 9.89830987E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.30431150
2 0.89924 0.30061740
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010253452102578
Compensation charge over fine fft grid = 0.010244162461262
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03752
Atom # 2
-0.03752
Augmentation waves occupancies Rhoij:
Atom # 1
1.01270
Atom # 2
1.01270
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 10.638E-17; max= 19.028E-17
reduced coordinates (array xred) for 2 atoms
-0.008613004728 -0.004714069107 -0.004142032025
0.289105680000 0.003523832095 -0.000441614106
rms dE/dt= 2.8574E-01; max dE/dt= 4.9454E-01; dE/dt below (all hartree)
1 0.494542850056 0.013479659358 0.006079099103
2 -0.494847559578 -0.013456996915 -0.006021167909
cartesian coordinates (angstrom) at end:
1 -0.02278902899732 -0.01247288965647 -0.01095934472499
2 0.76494068364887 0.00932365815910 -0.00116846059973
cartesian forces (hartree/bohr) at end:
1 -0.09893904096335 -0.00269366562734 -0.00121002670121
2 0.09893904096335 0.00269366562734 0.00121002670121
frms,max,avg= 5.7147919E-02 9.8939041E-02 3.047E-05 -2.266E-06 -5.793E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -5.08764961659549 -0.13851384410789 -0.06222206949400
2 5.08764961659549 0.13851384410789 0.06222206949400
frms,max,avg= 2.9386639E+00 5.0876496E+00 1.567E-03 -1.165E-04 -2.979E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43325 Average Vxc (hartree)= -0.26437
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43325 0.24014
--- !EnergyTerms
iteration_state : {dtset: 2, timimage: 5, image: 6, }
comment : Components of total free energy in Hartree
kinetic : 5.24035157691387E-01
hartree : 1.82192410654223E-01
xc : -5.66416344897868E-01
Ewald energy : -4.21299831592005E-01
psp_core : 6.17233244879084E-03
local_psp : -9.54673952312570E-01
spherical_terms : -5.98996541730544E-02
total_energy : -1.28988988218110E+00
total_energy_eV : -3.50996887211600E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 2, timimage: 5, image: 6, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.66495379820934E-01
Ewald energy : -4.21299831592005E-01
psp_core : 6.17233244879084E-03
xc_dc : -9.71727311639692E-03
spherical_terms : 1.45029845766090E-03
total_energy_dc : -1.28988985362289E+00
total_energy_dc_eV : -3.50996879440515E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.32879961E-03 sigma(3 2)= -5.65024651E-07
sigma(2 2)= 2.22555584E-03 sigma(3 1)= -1.76718565E-05
sigma(3 3)= 2.22609924E-03 sigma(2 1)= -3.93382455E-05
-Cartesian components of stress tensor (GPa) [Pressure= -5.6689E+01 GPa]
- sigma(1 1)= 3.90946275E+01 sigma(3 2)= -1.66235964E-02
- sigma(2 2)= 6.54781023E+01 sigma(3 1)= -5.19923881E-01
- sigma(3 3)= 6.54940898E+01 sigma(2 1)= -1.15737095E+00
------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN):
Moving images of the cell...
At PIMD time step 5, the temperature is 644.47780 K
Energy:
Internal energy (PRIMITIVE estimator) = -1.268848292 Ha
Internal energy (VIRIAL estimator) = -1.282921501 Ha
Stress tensor from PRIMITIVE estimator (Ha/Bohr^3):
0.001071617 -0.000022833 -0.000033319
-0.000022833 0.002136018 -0.000000497
-0.000033319 -0.000000497 0.002135803
Pressure (primitive estimator) = -52.403114586 GPa
Center of mass, in cartes. coordinates :
0.7047033099 -0.0042979457 -0.0018298877
Center of mass, in reduced coordinates :
0.1409406620 -0.0008595891 -0.0003659775
Atomic positions:
xred
-0.0047105814 -0.0078215281 -0.0055837096
0.2827415576 0.0021052340 0.0013999857
xred_2img
-0.0053007564 -0.0045380171 -0.0050813679
0.2819566500 -0.0030461674 0.0004390396
xred_3img
-0.0023834642 0.0005478291 -0.0027826152
0.2856524515 0.0023742902 0.0012828200
xred_4img
0.0028770819 -0.0004762496 -0.0022681984
0.2868196902 0.0021650420 0.0079522220
xred_5img
-0.0074148786 -0.0009531102 -0.0003688913
0.2905575179 0.0005178446 0.0052026309
xred_6img
-0.0086130047 -0.0047140691 -0.0041420320
0.2891056800 0.0035238321 -0.0004416141
Velocities:
vel
-0.0017932273 -0.0020183169 -0.0014577433
0.0005092268 0.0004759959 0.0002943435
vel_2img
-0.0004910497 -0.0002008421 -0.0001549229
-0.0005485557 -0.0013561130 -0.0001624648
vel_3img
-0.0007455967 0.0007550256 0.0001561338
0.0001276137 0.0000664353 -0.0010651132
vel_4img
0.0022246202 0.0005510171 -0.0001133580
-0.0003417053 0.0003144674 0.0008662410
vel_5img
-0.0000991013 0.0010892600 0.0009310674
0.0008347004 -0.0006598447 0.0014069945
vel_6img
-0.0012440220 0.0007758163 0.0004196507
0.0018137605 0.0003713940 -0.0004438791
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 2, nkpt: 1, mband: 2, nsppol: 1, nspinor: 1, nspden: 1, mpw: 41, }
cutoff_energies: {ecut: 5.0, pawecutdg: 8.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
================================================================================
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN) - TIME STEP 1
================================================================================
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN) - CELL # 1/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 3, timimage: 1, image: 1, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2822649981871 -1.282E+00 1.989E-04 1.058E-01 1.207E-01 1.207E-01
ETOT 2 -1.2819077873356 3.572E-04 1.294E-08 1.203E-02 3.140E-03 1.238E-01
ETOT 3 -1.2818255557923 8.223E-05 1.340E-05 5.622E-05 1.621E-03 1.254E-01
ETOT 4 -1.2818277553080 -2.200E-06 2.213E-08 5.718E-06 8.847E-04 1.263E-01
ETOT 5 -1.2818278560865 -1.008E-07 6.782E-09 3.940E-07 7.941E-05 1.262E-01
ETOT 6 -1.2818278696808 -1.359E-08 4.009E-10 6.426E-08 1.211E-05 1.262E-01
ETOT 7 -1.2818278746580 -4.977E-09 1.301E-11 3.184E-09 1.246E-06 1.262E-01
ETOT 8 -1.2818278746568 1.173E-12 6.097E-12 4.514E-11 8.411E-07 1.262E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.95990054E-04 sigma(3 2)= -5.11943578E-11
sigma(2 2)= 2.22890122E-03 sigma(3 1)= -2.29873454E-13
sigma(3 3)= 2.22890118E-03 sigma(2 1)= -3.61172145E-12
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 8.411E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 3, timimage: 1, image: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: 1.173E-12, res2: 4.514E-11, residm: 6.097E-12, diffor: 8.411E-07, }
etotal : -1.28182787E+00
entropy : 0.00000000E+00
fermie : -4.38473907E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.95990054E-04, -3.61172145E-12, -2.29873454E-13, ]
- [ -3.61172145E-12, 2.22890122E-03, -5.11943578E-11, ]
- [ -2.29873454E-13, -5.11943578E-11, 2.22890118E-03, ]
pressure_GPa: -5.3485E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 2.8346E-01, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -1.26209491E-01, -5.34253026E-10, -4.76434691E-10, ]
- [ 1.26209491E-01, 5.34253026E-10, 4.76434691E-10, ]
force_length_stats: {min: 1.26209491E-01, max: 1.26209491E-01, mean: 1.26209491E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.31046301
2 0.89924 0.33321312
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010874959859506
Compensation charge over fine fft grid = 0.010862578499939
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03759
Atom # 2
-0.03759
Augmentation waves occupancies Rhoij:
Atom # 1
1.07409
Atom # 2
1.07407
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 60.944E-13; max= 60.968E-13
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.283458919933 0.000000000000 0.000000000000
rms dE/dt= 3.6434E-01; max dE/dt= 6.3088E-01; dE/dt below (all hartree)
1 0.630877483032 -0.000000026328 0.000000006236
2 -0.631217429248 -0.000000031670 0.000000001471
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.75000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.12620949122804 -0.00000000053425 -0.00000000047643
2 0.12620949122804 0.00000000053425 0.00000000047643
frms,max,avg= 7.2867084E-02 1.2620949E-01 3.399E-05 5.800E-09 -7.707E-10 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.48995243338689 -0.00000002747239 -0.00000002449925
2 6.48995243338689 0.00000002747239 0.00000002449925
frms,max,avg= 3.7469758E+00 6.4899524E+00 1.748E-03 2.982E-07 -3.963E-08 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43847 Average Vxc (hartree)= -0.26275
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43847 0.23075
--- !EnergyTerms
iteration_state : {dtset: 3, timimage: 1, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 5.56075105578985E-01
hartree : 1.95846789328636E-01
xc : -5.73879820394429E-01
Ewald energy : -3.91592085355655E-01
psp_core : 6.17233244879084E-03
local_psp : -1.01083197264131E+00
spherical_terms : -6.36212857051166E-02
total_energy : -1.28183093674010E+00
total_energy_eV : -3.48803936632581E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 3, timimage: 1, image: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.76947814963937E-01
Ewald energy : -3.91592085355655E-01
psp_core : 6.17233244879084E-03
xc_dc : -2.10093663822085E-02
spherical_terms : 1.54905959621726E-03
total_energy_dc : -1.28182787465679E+00
total_energy_dc_eV : -3.48803103397340E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.95990054E-04 sigma(3 2)= -5.11943578E-11
sigma(2 2)= 2.22890122E-03 sigma(3 1)= -2.29873454E-13
sigma(3 3)= 2.22890118E-03 sigma(2 1)= -3.61172145E-12
-Cartesian components of stress tensor (GPa) [Pressure= -5.3485E+01 GPa]
- sigma(1 1)= 2.93030341E+01 sigma(3 2)= -1.50618975E-06
- sigma(2 2)= 6.55765269E+01 sigma(3 1)= -6.76310936E-09
- sigma(3 3)= 6.55765258E+01 sigma(2 1)= -1.06260496E-07
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN) - CELL # 2/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 3, timimage: 1, image: 2, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2822649981871 -1.282E+00 1.989E-04 1.058E-01 1.207E-01 1.207E-01
ETOT 2 -1.2819077873356 3.572E-04 1.294E-08 1.203E-02 3.140E-03 1.238E-01
ETOT 3 -1.2818255557923 8.223E-05 1.340E-05 5.622E-05 1.621E-03 1.254E-01
ETOT 4 -1.2818277553080 -2.200E-06 2.213E-08 5.718E-06 8.847E-04 1.263E-01
ETOT 5 -1.2818278560865 -1.008E-07 6.782E-09 3.940E-07 7.941E-05 1.262E-01
ETOT 6 -1.2818278696808 -1.359E-08 4.009E-10 6.426E-08 1.211E-05 1.262E-01
ETOT 7 -1.2818278746580 -4.977E-09 1.301E-11 3.184E-09 1.246E-06 1.262E-01
ETOT 8 -1.2818278746568 1.173E-12 6.097E-12 4.514E-11 8.411E-07 1.262E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.95990054E-04 sigma(3 2)= -5.11943578E-11
sigma(2 2)= 2.22890122E-03 sigma(3 1)= -2.29873454E-13
sigma(3 3)= 2.22890118E-03 sigma(2 1)= -3.61172145E-12
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 8.411E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 3, timimage: 1, image: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: 1.173E-12, res2: 4.514E-11, residm: 6.097E-12, diffor: 8.411E-07, }
etotal : -1.28182787E+00
entropy : 0.00000000E+00
fermie : -4.38473907E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.95990054E-04, -3.61172145E-12, -2.29873454E-13, ]
- [ -3.61172145E-12, 2.22890122E-03, -5.11943578E-11, ]
- [ -2.29873454E-13, -5.11943578E-11, 2.22890118E-03, ]
pressure_GPa: -5.3485E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 2.8346E-01, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -1.26209491E-01, -5.34253026E-10, -4.76434691E-10, ]
- [ 1.26209491E-01, 5.34253026E-10, 4.76434691E-10, ]
force_length_stats: {min: 1.26209491E-01, max: 1.26209491E-01, mean: 1.26209491E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.31046301
2 0.89924 0.33321312
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010874959859506
Compensation charge over fine fft grid = 0.010862578499939
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03759
Atom # 2
-0.03759
Augmentation waves occupancies Rhoij:
Atom # 1
1.07409
Atom # 2
1.07407
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 60.944E-13; max= 60.968E-13
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.283458919933 0.000000000000 0.000000000000
rms dE/dt= 3.6434E-01; max dE/dt= 6.3088E-01; dE/dt below (all hartree)
1 0.630877483032 -0.000000026328 0.000000006236
2 -0.631217429248 -0.000000031670 0.000000001471
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.75000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.12620949122804 -0.00000000053425 -0.00000000047643
2 0.12620949122804 0.00000000053425 0.00000000047643
frms,max,avg= 7.2867084E-02 1.2620949E-01 3.399E-05 5.800E-09 -7.707E-10 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.48995243338689 -0.00000002747239 -0.00000002449925
2 6.48995243338689 0.00000002747239 0.00000002449925
frms,max,avg= 3.7469758E+00 6.4899524E+00 1.748E-03 2.982E-07 -3.963E-08 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43847 Average Vxc (hartree)= -0.26275
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43847 0.23075
--- !EnergyTerms
iteration_state : {dtset: 3, timimage: 1, image: 2, }
comment : Components of total free energy in Hartree
kinetic : 5.56075105578985E-01
hartree : 1.95846789328636E-01
xc : -5.73879820394429E-01
Ewald energy : -3.91592085355655E-01
psp_core : 6.17233244879084E-03
local_psp : -1.01083197264131E+00
spherical_terms : -6.36212857051166E-02
total_energy : -1.28183093674010E+00
total_energy_eV : -3.48803936632581E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 3, timimage: 1, image: 2, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.76947814963937E-01
Ewald energy : -3.91592085355655E-01
psp_core : 6.17233244879084E-03
xc_dc : -2.10093663822085E-02
spherical_terms : 1.54905959621726E-03
total_energy_dc : -1.28182787465679E+00
total_energy_dc_eV : -3.48803103397340E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.95990054E-04 sigma(3 2)= -5.11943578E-11
sigma(2 2)= 2.22890122E-03 sigma(3 1)= -2.29873454E-13
sigma(3 3)= 2.22890118E-03 sigma(2 1)= -3.61172145E-12
-Cartesian components of stress tensor (GPa) [Pressure= -5.3485E+01 GPa]
- sigma(1 1)= 2.93030341E+01 sigma(3 2)= -1.50618975E-06
- sigma(2 2)= 6.55765269E+01 sigma(3 1)= -6.76310936E-09
- sigma(3 3)= 6.55765258E+01 sigma(2 1)= -1.06260496E-07
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN) - CELL # 3/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 3, timimage: 1, image: 3, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2822649981871 -1.282E+00 1.989E-04 1.058E-01 1.207E-01 1.207E-01
ETOT 2 -1.2819077873356 3.572E-04 1.294E-08 1.203E-02 3.140E-03 1.238E-01
ETOT 3 -1.2818255557923 8.223E-05 1.340E-05 5.622E-05 1.621E-03 1.254E-01
ETOT 4 -1.2818277553080 -2.200E-06 2.213E-08 5.718E-06 8.847E-04 1.263E-01
ETOT 5 -1.2818278560865 -1.008E-07 6.782E-09 3.940E-07 7.941E-05 1.262E-01
ETOT 6 -1.2818278696808 -1.359E-08 4.009E-10 6.426E-08 1.211E-05 1.262E-01
ETOT 7 -1.2818278746580 -4.977E-09 1.301E-11 3.184E-09 1.246E-06 1.262E-01
ETOT 8 -1.2818278746568 1.173E-12 6.097E-12 4.514E-11 8.411E-07 1.262E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.95990054E-04 sigma(3 2)= -5.11943578E-11
sigma(2 2)= 2.22890122E-03 sigma(3 1)= -2.29873454E-13
sigma(3 3)= 2.22890118E-03 sigma(2 1)= -3.61172145E-12
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 8.411E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 3, timimage: 1, image: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: 1.173E-12, res2: 4.514E-11, residm: 6.097E-12, diffor: 8.411E-07, }
etotal : -1.28182787E+00
entropy : 0.00000000E+00
fermie : -4.38473907E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.95990054E-04, -3.61172145E-12, -2.29873454E-13, ]
- [ -3.61172145E-12, 2.22890122E-03, -5.11943578E-11, ]
- [ -2.29873454E-13, -5.11943578E-11, 2.22890118E-03, ]
pressure_GPa: -5.3485E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 2.8346E-01, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -1.26209491E-01, -5.34253026E-10, -4.76434691E-10, ]
- [ 1.26209491E-01, 5.34253026E-10, 4.76434691E-10, ]
force_length_stats: {min: 1.26209491E-01, max: 1.26209491E-01, mean: 1.26209491E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.31046301
2 0.89924 0.33321312
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010874959859506
Compensation charge over fine fft grid = 0.010862578499939
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03759
Atom # 2
-0.03759
Augmentation waves occupancies Rhoij:
Atom # 1
1.07409
Atom # 2
1.07407
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 60.944E-13; max= 60.968E-13
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.283458919933 0.000000000000 0.000000000000
rms dE/dt= 3.6434E-01; max dE/dt= 6.3088E-01; dE/dt below (all hartree)
1 0.630877483032 -0.000000026328 0.000000006236
2 -0.631217429248 -0.000000031670 0.000000001471
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.75000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.12620949122804 -0.00000000053425 -0.00000000047643
2 0.12620949122804 0.00000000053425 0.00000000047643
frms,max,avg= 7.2867084E-02 1.2620949E-01 3.399E-05 5.800E-09 -7.707E-10 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.48995243338689 -0.00000002747239 -0.00000002449925
2 6.48995243338689 0.00000002747239 0.00000002449925
frms,max,avg= 3.7469758E+00 6.4899524E+00 1.748E-03 2.982E-07 -3.963E-08 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43847 Average Vxc (hartree)= -0.26275
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43847 0.23075
--- !EnergyTerms
iteration_state : {dtset: 3, timimage: 1, image: 3, }
comment : Components of total free energy in Hartree
kinetic : 5.56075105578985E-01
hartree : 1.95846789328636E-01
xc : -5.73879820394429E-01
Ewald energy : -3.91592085355655E-01
psp_core : 6.17233244879084E-03
local_psp : -1.01083197264131E+00
spherical_terms : -6.36212857051166E-02
total_energy : -1.28183093674010E+00
total_energy_eV : -3.48803936632581E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 3, timimage: 1, image: 3, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.76947814963937E-01
Ewald energy : -3.91592085355655E-01
psp_core : 6.17233244879084E-03
xc_dc : -2.10093663822085E-02
spherical_terms : 1.54905959621726E-03
total_energy_dc : -1.28182787465679E+00
total_energy_dc_eV : -3.48803103397340E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.95990054E-04 sigma(3 2)= -5.11943578E-11
sigma(2 2)= 2.22890122E-03 sigma(3 1)= -2.29873454E-13
sigma(3 3)= 2.22890118E-03 sigma(2 1)= -3.61172145E-12
-Cartesian components of stress tensor (GPa) [Pressure= -5.3485E+01 GPa]
- sigma(1 1)= 2.93030341E+01 sigma(3 2)= -1.50618975E-06
- sigma(2 2)= 6.55765269E+01 sigma(3 1)= -6.76310936E-09
- sigma(3 3)= 6.55765258E+01 sigma(2 1)= -1.06260496E-07
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN) - CELL # 4/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 3, timimage: 1, image: 4, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2822649981871 -1.282E+00 1.989E-04 1.058E-01 1.207E-01 1.207E-01
ETOT 2 -1.2819077873356 3.572E-04 1.294E-08 1.203E-02 3.140E-03 1.238E-01
ETOT 3 -1.2818255557923 8.223E-05 1.340E-05 5.622E-05 1.621E-03 1.254E-01
ETOT 4 -1.2818277553080 -2.200E-06 2.213E-08 5.718E-06 8.847E-04 1.263E-01
ETOT 5 -1.2818278560865 -1.008E-07 6.782E-09 3.940E-07 7.941E-05 1.262E-01
ETOT 6 -1.2818278696808 -1.359E-08 4.009E-10 6.426E-08 1.211E-05 1.262E-01
ETOT 7 -1.2818278746580 -4.977E-09 1.301E-11 3.184E-09 1.246E-06 1.262E-01
ETOT 8 -1.2818278746568 1.173E-12 6.097E-12 4.514E-11 8.411E-07 1.262E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.95990054E-04 sigma(3 2)= -5.11943578E-11
sigma(2 2)= 2.22890122E-03 sigma(3 1)= -2.29873454E-13
sigma(3 3)= 2.22890118E-03 sigma(2 1)= -3.61172145E-12
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 8.411E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 3, timimage: 1, image: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: 1.173E-12, res2: 4.514E-11, residm: 6.097E-12, diffor: 8.411E-07, }
etotal : -1.28182787E+00
entropy : 0.00000000E+00
fermie : -4.38473907E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.95990054E-04, -3.61172145E-12, -2.29873454E-13, ]
- [ -3.61172145E-12, 2.22890122E-03, -5.11943578E-11, ]
- [ -2.29873454E-13, -5.11943578E-11, 2.22890118E-03, ]
pressure_GPa: -5.3485E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 2.8346E-01, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -1.26209491E-01, -5.34253026E-10, -4.76434691E-10, ]
- [ 1.26209491E-01, 5.34253026E-10, 4.76434691E-10, ]
force_length_stats: {min: 1.26209491E-01, max: 1.26209491E-01, mean: 1.26209491E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.31046301
2 0.89924 0.33321312
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010874959859506
Compensation charge over fine fft grid = 0.010862578499939
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03759
Atom # 2
-0.03759
Augmentation waves occupancies Rhoij:
Atom # 1
1.07409
Atom # 2
1.07407
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 60.944E-13; max= 60.968E-13
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.283458919933 0.000000000000 0.000000000000
rms dE/dt= 3.6434E-01; max dE/dt= 6.3088E-01; dE/dt below (all hartree)
1 0.630877483032 -0.000000026328 0.000000006236
2 -0.631217429248 -0.000000031670 0.000000001471
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.75000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.12620949122804 -0.00000000053425 -0.00000000047643
2 0.12620949122804 0.00000000053425 0.00000000047643
frms,max,avg= 7.2867084E-02 1.2620949E-01 3.399E-05 5.800E-09 -7.707E-10 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.48995243338689 -0.00000002747239 -0.00000002449925
2 6.48995243338689 0.00000002747239 0.00000002449925
frms,max,avg= 3.7469758E+00 6.4899524E+00 1.748E-03 2.982E-07 -3.963E-08 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43847 Average Vxc (hartree)= -0.26275
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43847 0.23075
--- !EnergyTerms
iteration_state : {dtset: 3, timimage: 1, image: 4, }
comment : Components of total free energy in Hartree
kinetic : 5.56075105578985E-01
hartree : 1.95846789328636E-01
xc : -5.73879820394429E-01
Ewald energy : -3.91592085355655E-01
psp_core : 6.17233244879084E-03
local_psp : -1.01083197264131E+00
spherical_terms : -6.36212857051166E-02
total_energy : -1.28183093674010E+00
total_energy_eV : -3.48803936632581E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 3, timimage: 1, image: 4, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.76947814963937E-01
Ewald energy : -3.91592085355655E-01
psp_core : 6.17233244879084E-03
xc_dc : -2.10093663822085E-02
spherical_terms : 1.54905959621726E-03
total_energy_dc : -1.28182787465679E+00
total_energy_dc_eV : -3.48803103397340E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.95990054E-04 sigma(3 2)= -5.11943578E-11
sigma(2 2)= 2.22890122E-03 sigma(3 1)= -2.29873454E-13
sigma(3 3)= 2.22890118E-03 sigma(2 1)= -3.61172145E-12
-Cartesian components of stress tensor (GPa) [Pressure= -5.3485E+01 GPa]
- sigma(1 1)= 2.93030341E+01 sigma(3 2)= -1.50618975E-06
- sigma(2 2)= 6.55765269E+01 sigma(3 1)= -6.76310936E-09
- sigma(3 3)= 6.55765258E+01 sigma(2 1)= -1.06260496E-07
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN) - CELL # 5/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 3, timimage: 1, image: 5, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2822649981871 -1.282E+00 1.989E-04 1.058E-01 1.207E-01 1.207E-01
ETOT 2 -1.2819077873356 3.572E-04 1.294E-08 1.203E-02 3.140E-03 1.238E-01
ETOT 3 -1.2818255557923 8.223E-05 1.340E-05 5.622E-05 1.621E-03 1.254E-01
ETOT 4 -1.2818277553080 -2.200E-06 2.213E-08 5.718E-06 8.847E-04 1.263E-01
ETOT 5 -1.2818278560865 -1.008E-07 6.782E-09 3.940E-07 7.941E-05 1.262E-01
ETOT 6 -1.2818278696808 -1.359E-08 4.009E-10 6.426E-08 1.211E-05 1.262E-01
ETOT 7 -1.2818278746580 -4.977E-09 1.301E-11 3.184E-09 1.246E-06 1.262E-01
ETOT 8 -1.2818278746568 1.173E-12 6.097E-12 4.514E-11 8.411E-07 1.262E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.95990054E-04 sigma(3 2)= -5.11943578E-11
sigma(2 2)= 2.22890122E-03 sigma(3 1)= -2.29873454E-13
sigma(3 3)= 2.22890118E-03 sigma(2 1)= -3.61172145E-12
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 8.411E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 3, timimage: 1, image: 5, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: 1.173E-12, res2: 4.514E-11, residm: 6.097E-12, diffor: 8.411E-07, }
etotal : -1.28182787E+00
entropy : 0.00000000E+00
fermie : -4.38473907E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.95990054E-04, -3.61172145E-12, -2.29873454E-13, ]
- [ -3.61172145E-12, 2.22890122E-03, -5.11943578E-11, ]
- [ -2.29873454E-13, -5.11943578E-11, 2.22890118E-03, ]
pressure_GPa: -5.3485E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 2.8346E-01, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -1.26209491E-01, -5.34253026E-10, -4.76434691E-10, ]
- [ 1.26209491E-01, 5.34253026E-10, 4.76434691E-10, ]
force_length_stats: {min: 1.26209491E-01, max: 1.26209491E-01, mean: 1.26209491E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.31046301
2 0.89924 0.33321312
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010874959859506
Compensation charge over fine fft grid = 0.010862578499939
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03759
Atom # 2
-0.03759
Augmentation waves occupancies Rhoij:
Atom # 1
1.07409
Atom # 2
1.07407
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 60.944E-13; max= 60.968E-13
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.283458919933 0.000000000000 0.000000000000
rms dE/dt= 3.6434E-01; max dE/dt= 6.3088E-01; dE/dt below (all hartree)
1 0.630877483032 -0.000000026328 0.000000006236
2 -0.631217429248 -0.000000031670 0.000000001471
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.75000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.12620949122804 -0.00000000053425 -0.00000000047643
2 0.12620949122804 0.00000000053425 0.00000000047643
frms,max,avg= 7.2867084E-02 1.2620949E-01 3.399E-05 5.800E-09 -7.707E-10 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.48995243338689 -0.00000002747239 -0.00000002449925
2 6.48995243338689 0.00000002747239 0.00000002449925
frms,max,avg= 3.7469758E+00 6.4899524E+00 1.748E-03 2.982E-07 -3.963E-08 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43847 Average Vxc (hartree)= -0.26275
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43847 0.23075
--- !EnergyTerms
iteration_state : {dtset: 3, timimage: 1, image: 5, }
comment : Components of total free energy in Hartree
kinetic : 5.56075105578985E-01
hartree : 1.95846789328636E-01
xc : -5.73879820394429E-01
Ewald energy : -3.91592085355655E-01
psp_core : 6.17233244879084E-03
local_psp : -1.01083197264131E+00
spherical_terms : -6.36212857051166E-02
total_energy : -1.28183093674010E+00
total_energy_eV : -3.48803936632581E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 3, timimage: 1, image: 5, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.76947814963937E-01
Ewald energy : -3.91592085355655E-01
psp_core : 6.17233244879084E-03
xc_dc : -2.10093663822085E-02
spherical_terms : 1.54905959621726E-03
total_energy_dc : -1.28182787465679E+00
total_energy_dc_eV : -3.48803103397340E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.95990054E-04 sigma(3 2)= -5.11943578E-11
sigma(2 2)= 2.22890122E-03 sigma(3 1)= -2.29873454E-13
sigma(3 3)= 2.22890118E-03 sigma(2 1)= -3.61172145E-12
-Cartesian components of stress tensor (GPa) [Pressure= -5.3485E+01 GPa]
- sigma(1 1)= 2.93030341E+01 sigma(3 2)= -1.50618975E-06
- sigma(2 2)= 6.55765269E+01 sigma(3 1)= -6.76310936E-09
- sigma(3 3)= 6.55765258E+01 sigma(2 1)= -1.06260496E-07
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN) - CELL # 6/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 3, timimage: 1, image: 6, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2822649981871 -1.282E+00 1.989E-04 1.058E-01 1.207E-01 1.207E-01
ETOT 2 -1.2819077873356 3.572E-04 1.294E-08 1.203E-02 3.140E-03 1.238E-01
ETOT 3 -1.2818255557923 8.223E-05 1.340E-05 5.622E-05 1.621E-03 1.254E-01
ETOT 4 -1.2818277553080 -2.200E-06 2.213E-08 5.718E-06 8.847E-04 1.263E-01
ETOT 5 -1.2818278560865 -1.008E-07 6.782E-09 3.940E-07 7.941E-05 1.262E-01
ETOT 6 -1.2818278696808 -1.359E-08 4.009E-10 6.426E-08 1.211E-05 1.262E-01
ETOT 7 -1.2818278746580 -4.977E-09 1.301E-11 3.184E-09 1.246E-06 1.262E-01
ETOT 8 -1.2818278746568 1.173E-12 6.097E-12 4.514E-11 8.411E-07 1.262E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.95990054E-04 sigma(3 2)= -5.11943578E-11
sigma(2 2)= 2.22890122E-03 sigma(3 1)= -2.29873454E-13
sigma(3 3)= 2.22890118E-03 sigma(2 1)= -3.61172145E-12
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 8.411E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 3, timimage: 1, image: 6, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: 1.173E-12, res2: 4.514E-11, residm: 6.097E-12, diffor: 8.411E-07, }
etotal : -1.28182787E+00
entropy : 0.00000000E+00
fermie : -4.38473907E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.95990054E-04, -3.61172145E-12, -2.29873454E-13, ]
- [ -3.61172145E-12, 2.22890122E-03, -5.11943578E-11, ]
- [ -2.29873454E-13, -5.11943578E-11, 2.22890118E-03, ]
pressure_GPa: -5.3485E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 2.8346E-01, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -1.26209491E-01, -5.34253026E-10, -4.76434691E-10, ]
- [ 1.26209491E-01, 5.34253026E-10, 4.76434691E-10, ]
force_length_stats: {min: 1.26209491E-01, max: 1.26209491E-01, mean: 1.26209491E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.31046301
2 0.89924 0.33321312
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010874959859506
Compensation charge over fine fft grid = 0.010862578499939
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03759
Atom # 2
-0.03759
Augmentation waves occupancies Rhoij:
Atom # 1
1.07409
Atom # 2
1.07407
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 60.944E-13; max= 60.968E-13
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.283458919933 0.000000000000 0.000000000000
rms dE/dt= 3.6434E-01; max dE/dt= 6.3088E-01; dE/dt below (all hartree)
1 0.630877483032 -0.000000026328 0.000000006236
2 -0.631217429248 -0.000000031670 0.000000001471
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.75000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.12620949122804 -0.00000000053425 -0.00000000047643
2 0.12620949122804 0.00000000053425 0.00000000047643
frms,max,avg= 7.2867084E-02 1.2620949E-01 3.399E-05 5.800E-09 -7.707E-10 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.48995243338689 -0.00000002747239 -0.00000002449925
2 6.48995243338689 0.00000002747239 0.00000002449925
frms,max,avg= 3.7469758E+00 6.4899524E+00 1.748E-03 2.982E-07 -3.963E-08 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43847 Average Vxc (hartree)= -0.26275
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43847 0.23075
--- !EnergyTerms
iteration_state : {dtset: 3, timimage: 1, image: 6, }
comment : Components of total free energy in Hartree
kinetic : 5.56075105578985E-01
hartree : 1.95846789328636E-01
xc : -5.73879820394429E-01
Ewald energy : -3.91592085355655E-01
psp_core : 6.17233244879084E-03
local_psp : -1.01083197264131E+00
spherical_terms : -6.36212857051166E-02
total_energy : -1.28183093674010E+00
total_energy_eV : -3.48803936632581E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 3, timimage: 1, image: 6, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.76947814963937E-01
Ewald energy : -3.91592085355655E-01
psp_core : 6.17233244879084E-03
xc_dc : -2.10093663822085E-02
spherical_terms : 1.54905959621726E-03
total_energy_dc : -1.28182787465679E+00
total_energy_dc_eV : -3.48803103397340E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.95990054E-04 sigma(3 2)= -5.11943578E-11
sigma(2 2)= 2.22890122E-03 sigma(3 1)= -2.29873454E-13
sigma(3 3)= 2.22890118E-03 sigma(2 1)= -3.61172145E-12
-Cartesian components of stress tensor (GPa) [Pressure= -5.3485E+01 GPa]
- sigma(1 1)= 2.93030341E+01 sigma(3 2)= -1.50618975E-06
- sigma(2 2)= 6.55765269E+01 sigma(3 1)= -6.76310936E-09
- sigma(3 3)= 6.55765258E+01 sigma(2 1)= -1.06260496E-07
------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN):
Moving images of the cell...
This is a PIMD calculation from scratch
In the initial configuration, the temperature is 600.00000 K
At PIMD time step 1, the temperature is 611.42439 K
Energy:
Internal energy (PRIMITIVE estimator) = -1.264727071 Ha
Internal energy (VIRIAL estimator) = -1.278977741 Ha
Stress tensor from PRIMITIVE estimator (Ha/Bohr^3):
0.000904786 -0.000000000 -0.000000000
-0.000000000 0.002137697 -0.000000000
-0.000000000 -0.000000000 0.002137697
Pressure (primitive estimator) = -50.802040056 GPa
Center of mass, in cartes. coordinates :
0.7086472998 0.0000000000 0.0000000000
Center of mass, in reduced coordinates :
0.1417294600 0.0000000000 0.0000000000
Atomic positions:
xred
0.0000000000 0.0000000000 0.0000000000
0.2834589199 0.0000000000 0.0000000000
xred_2img
0.0000000000 0.0000000000 0.0000000000
0.2834589199 0.0000000000 0.0000000000
xred_3img
0.0000000000 0.0000000000 0.0000000000
0.2834589199 0.0000000000 0.0000000000
xred_4img
0.0000000000 0.0000000000 0.0000000000
0.2834589199 0.0000000000 0.0000000000
xred_5img
0.0000000000 0.0000000000 0.0000000000
0.2834589199 0.0000000000 0.0000000000
xred_6img
0.0000000000 0.0000000000 0.0000000000
0.2834589199 0.0000000000 0.0000000000
Velocities:
vel
-0.0002474050 0.0003393592 0.0003165253
0.0004218488 -0.0007881094 -0.0025499912
vel_2img
-0.0002603664 -0.0007953391 0.0003925419
-0.0003550871 0.0006739126 0.0013637757
vel_3img
-0.0003784087 -0.0010106544 -0.0010671621
0.0005573844 0.0010731728 -0.0001731666
vel_4img
0.0003737122 -0.0007707509 -0.0009225259
0.0001469354 0.0005548233 0.0001046237
vel_5img
-0.0014129033 0.0015598009 0.0007892315
0.0021442910 -0.0007182480 0.0011869270
vel_6img
-0.0003024681 0.0002917277 0.0000442347
-0.0002111029 -0.0004737202 -0.0008194303
================================================================================
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN) - TIME STEP 2
================================================================================
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN) - CELL # 1/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 3, timimage: 2, image: 1, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2822379555926 -1.282E+00 1.783E-04 7.397E-05 1.263E-01 1.263E-01
ETOT 2 -1.2822579185706 -1.996E-05 8.924E-10 2.608E-05 1.717E-03 1.246E-01
ETOT 3 -1.2822580786009 -1.600E-07 7.957E-09 7.116E-06 4.846E-05 1.247E-01
ETOT 4 -1.2822581672535 -8.865E-08 8.188E-09 4.987E-08 7.089E-05 1.247E-01
ETOT 5 -1.2822581708705 -3.617E-09 2.008E-11 8.528E-09 1.809E-05 1.247E-01
ETOT 6 -1.2822581709506 -8.013E-11 1.713E-11 3.429E-10 3.466E-06 1.247E-01
ETOT 7 -1.2822581709583 -7.674E-12 2.406E-13 5.767E-11 5.076E-07 1.247E-01
ETOT 8 -1.2822581709601 -1.836E-12 5.762E-14 1.023E-12 2.338E-07 1.247E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.01303341E-03 sigma(3 2)= -7.72799431E-08
sigma(2 2)= 2.22865722E-03 sigma(3 1)= 1.72795017E-05
sigma(3 3)= 2.22855045E-03 sigma(2 1)= 6.79295918E-06
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 2.338E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 3, timimage: 2, image: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -1.836E-12, res2: 1.023E-12, residm: 5.762E-14, diffor: 2.338E-07, }
etotal : -1.28225817E+00
entropy : 0.00000000E+00
fermie : -4.38215829E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.01303341E-03, 6.79295918E-06, 1.72795017E-05, ]
- [ 6.79295918E-06, 2.22865722E-03, -7.72799431E-08, ]
- [ 1.72795017E-05, -7.72799431E-08, 2.22855045E-03, ]
pressure_GPa: -5.3647E+01
xred :
- [ -2.4740E-04, 3.3936E-04, 3.1653E-04, H]
- [ 2.8388E-01, -7.8811E-04, -2.5500E-03, H]
cartesian_forces: # hartree/bohr
- [ -1.24742129E-01, 4.88927011E-04, 1.24356295E-03, ]
- [ 1.24742129E-01, -4.88927011E-04, -1.24356295E-03, ]
force_length_stats: {min: 1.24749285E-01, max: 1.24749285E-01, mean: 1.24749285E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.30985156
2 0.89924 0.33266758
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010843558707044
Compensation charge over fine fft grid = 0.010831525956082
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03759
Atom # 2
-0.03758
Augmentation waves occupancies Rhoij:
Atom # 1
1.07099
Atom # 2
1.07097
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 55.400E-15; max= 57.621E-15
reduced coordinates (array xred) for 2 atoms
-0.000247404997 0.000339359176 0.000316525315
0.283880768713 -0.000788109378 -0.002549991245
rms dE/dt= 3.6012E-01; max dE/dt= 6.2353E-01; dE/dt below (all hartree)
1 0.623533239039 -0.002438107785 -0.006190875665
2 -0.623888047847 0.002451162329 0.006244753884
cartesian coordinates (angstrom) at end:
1 -0.00065460542904 0.00089790570736 0.00083748991267
2 0.75111616379992 -0.00208524760309 -0.00674698624373
cartesian forces (hartree/bohr) at end:
1 -0.12474212868854 0.00048892701141 0.00124356295494
2 0.12474212868854 -0.00048892701141 -0.00124356295494
frms,max,avg= 7.2024033E-02 1.2474213E-01 3.548E-05 -1.305E-06 -5.388E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.41449762415494 0.02514163567722 0.06394657285220
2 6.41449762415494 -0.02514163567722 -0.06394657285220
frms,max,avg= 3.7036244E+00 6.4144976E+00 1.825E-03 -6.713E-05 -2.771E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43822 Average Vxc (hartree)= -0.26283
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43822 0.23120
--- !EnergyTerms
iteration_state : {dtset: 3, timimage: 2, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 5.54485647406238E-01
hartree : 1.95169154688571E-01
xc : -5.73510915933762E-01
Ewald energy : -3.93094408635874E-01
psp_core : 6.17233244879084E-03
local_psp : -1.00804721095557E+00
spherical_terms : -6.34331152986630E-02
total_energy : -1.28225851628027E+00
total_energy_eV : -3.48920286942566E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 3, timimage: 2, image: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.76431658497459E-01
Ewald energy : -3.93094408635874E-01
psp_core : 6.17233244879084E-03
xc_dc : -2.04485114430278E-02
spherical_terms : 1.54407516744709E-03
total_energy_dc : -1.28225817096012E+00
total_energy_dc_eV : -3.48920192976174E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.01303341E-03 sigma(3 2)= -7.72799431E-08
sigma(2 2)= 2.22865722E-03 sigma(3 1)= 1.72795017E-05
sigma(3 3)= 2.22855045E-03 sigma(2 1)= 6.79295918E-06
-Cartesian components of stress tensor (GPa) [Pressure= -5.3647E+01 GPa]
- sigma(1 1)= 2.98044668E+01 sigma(3 2)= -2.27365404E-03
- sigma(2 2)= 6.55693481E+01 sigma(3 1)= 5.08380406E-01
- sigma(3 3)= 6.55662069E+01 sigma(2 1)= 1.99855725E-01
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN) - CELL # 2/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 3, timimage: 2, image: 2, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2829757522833 -1.283E+00 2.015E-04 1.126E-04 1.240E-01 1.240E-01
ETOT 2 -1.2829946020848 -1.885E-05 9.722E-10 1.642E-05 1.807E-03 1.222E-01
ETOT 3 -1.2829947690733 -1.670E-07 3.339E-09 4.039E-06 4.373E-05 1.222E-01
ETOT 4 -1.2829948509816 -8.191E-08 2.135E-09 5.920E-08 4.714E-05 1.222E-01
ETOT 5 -1.2829948546304 -3.649E-09 2.789E-11 2.498E-09 6.616E-06 1.223E-01
ETOT 6 -1.2829948547691 -1.386E-10 3.258E-12 1.322E-10 1.917E-06 1.222E-01
ETOT 7 -1.2829948547801 -1.100E-11 1.437E-14 2.178E-11 3.045E-07 1.222E-01
ETOT 8 -1.2829948547812 -1.152E-12 1.996E-14 4.324E-13 9.323E-08 1.222E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.04203108E-03 sigma(3 2)= 2.98123481E-08
sigma(2 2)= 2.22832143E-03 sigma(3 1)= 6.96906380E-06
sigma(3 3)= 2.22831870E-03 sigma(2 1)= -6.50753460E-06
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 9.323E-08 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 3, timimage: 2, image: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -1.152E-12, res2: 4.324E-13, residm: 1.996E-14, diffor: 9.323E-08, }
etotal : -1.28299485E+00
entropy : 0.00000000E+00
fermie : -4.37770969E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.04203108E-03, -6.50753460E-06, 6.96906380E-06, ]
- [ -6.50753460E-06, 2.22832143E-03, 2.98123481E-08, ]
- [ 6.96906380E-06, 2.98123481E-08, 2.22831870E-03, ]
pressure_GPa: -5.3925E+01
xred :
- [ -9.8612E-04, -7.6993E-04, 7.4132E-05, H]
- [ 2.8435E-01, 3.3302E-04, -1.1051E-03, H]
cartesian_forces: # hartree/bohr
- [ -1.22249036E-01, -4.66326793E-04, 4.99194477E-04, ]
- [ 1.22249036E-01, 4.66326793E-04, -4.99194477E-04, ]
force_length_stats: {min: 1.22250944E-01, max: 1.22250944E-01, mean: 1.22250944E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.30906915
2 0.89924 0.33150371
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010789512942355
Compensation charge over fine fft grid = 0.010777580485291
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03758
Atom # 2
-0.03758
Augmentation waves occupancies Rhoij:
Atom # 1
1.06565
Atom # 2
1.06564
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 19.301E-15; max= 19.963E-15
reduced coordinates (array xred) for 2 atoms
-0.000986124414 -0.000769928355 0.000074132347
0.284347204401 0.000333024711 -0.001105078519
rms dE/dt= 3.5291E-01; max dE/dt= 6.1106E-01; dE/dt below (all hartree)
1 0.611062087494 0.002333393925 -0.002483924993
2 -0.611428269025 -0.002329874004 0.002508019773
cartesian coordinates (angstrom) at end:
1 -0.00260917282231 -0.00203714268767 0.00019614574167
2 0.75235029947664 0.00088114543394 -0.00292391182970
cartesian forces (hartree/bohr) at end:
1 -0.12224903565192 -0.00046632679293 0.00049919447661
2 0.12224903565192 0.00046632679293 -0.00049919447661
frms,max,avg= 7.0581616E-02 1.2224904E-01 3.662E-05 -3.520E-07 -2.409E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.28629763648164 -0.02397948581429 0.02566960992121
2 6.28629763648164 0.02397948581429 -0.02566960992121
frms,max,avg= 3.6294523E+00 6.2862976E+00 1.883E-03 -1.810E-05 -1.239E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43777 Average Vxc (hartree)= -0.26297
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43777 0.23198
--- !EnergyTerms
iteration_state : {dtset: 3, timimage: 2, image: 2, }
comment : Components of total free energy in Hartree
kinetic : 5.51738699983490E-01
hartree : 1.93999860502716E-01
xc : -5.72874080647632E-01
Ewald energy : -3.95679931623356E-01
psp_core : 6.17233244879084E-03
local_psp : -1.00324267883157E+00
spherical_terms : -6.31092816020447E-02
total_energy : -1.28299507976960E+00
total_energy_eV : -3.49120716061020E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 3, timimage: 2, image: 2, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.75541938475543E-01
Ewald energy : -3.95679931623356E-01
psp_core : 6.17233244879084E-03
xc_dc : -1.94808118661087E-02
spherical_terms : 1.53549473498873E-03
total_energy_dc : -1.28299485478123E+00
total_energy_dc_eV : -3.49120654838570E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.04203108E-03 sigma(3 2)= 2.98123481E-08
sigma(2 2)= 2.22832143E-03 sigma(3 1)= 6.96906380E-06
sigma(3 3)= 2.22831870E-03 sigma(2 1)= -6.50753460E-06
-Cartesian components of stress tensor (GPa) [Pressure= -5.3925E+01 GPa]
- sigma(1 1)= 3.06576075E+01 sigma(3 2)= 8.77109414E-04
- sigma(2 2)= 6.55594690E+01 sigma(3 1)= 2.05036901E-01
- sigma(3 3)= 6.55593886E+01 sigma(2 1)= -1.91458246E-01
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN) - CELL # 3/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 3, timimage: 2, image: 3, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2838152837056 -1.284E+00 2.050E-04 2.285E-04 1.211E-01 1.211E-01
ETOT 2 -1.2838363802883 -2.110E-05 1.044E-09 1.863E-05 1.829E-03 1.193E-01
ETOT 3 -1.2838369860377 -6.057E-07 1.772E-09 3.416E-06 4.978E-05 1.194E-01
ETOT 4 -1.2838371372805 -1.512E-07 4.600E-10 7.896E-08 3.606E-05 1.194E-01
ETOT 5 -1.2838371430087 -5.728E-09 3.609E-11 2.593E-09 5.712E-07 1.194E-01
ETOT 6 -1.2838371432853 -2.766E-10 8.948E-13 1.925E-10 1.202E-06 1.194E-01
ETOT 7 -1.2838371433079 -2.259E-11 1.797E-14 8.957E-12 1.872E-07 1.194E-01
ETOT 8 -1.2838371433087 -8.131E-13 2.260E-15 5.879E-13 4.787E-08 1.194E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.07555961E-03 sigma(3 2)= 1.21447786E-08
sigma(2 2)= 2.22795519E-03 sigma(3 1)= 8.29844971E-06
sigma(3 3)= 2.22792428E-03 sigma(2 1)= -2.27517406E-06
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 4.787E-08 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 3, timimage: 2, image: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -8.131E-13, res2: 5.879E-13, residm: 2.260E-15, diffor: 4.787E-08, }
etotal : -1.28383714E+00
entropy : 0.00000000E+00
fermie : -4.37253825E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.07555961E-03, -2.27517406E-06, 8.29844971E-06, ]
- [ -2.27517406E-06, 2.22795519E-03, 1.21447786E-08, ]
- [ 8.29844971E-06, 1.21447786E-08, 2.22792428E-03, ]
pressure_GPa: -5.4247E+01
xred :
- [ -1.2041E-03, -2.8854E-04, -9.5334E-04, H]
- [ 2.8552E-01, 1.0633E-04, -2.3877E-03, H]
cartesian_forces: # hartree/bohr
- [ -1.19397721E-01, -1.62162709E-04, 5.90729931E-04, ]
- [ 1.19397721E-01, 1.62162709E-04, -5.90729931E-04, ]
force_length_stats: {min: 1.19399293E-01, max: 1.19399293E-01, mean: 1.19399293E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.30755966
2 0.89924 0.31992869
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010727022292360
Compensation charge over fine fft grid = 0.010715601444091
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03757
Atom # 2
-0.03757
Augmentation waves occupancies Rhoij:
Atom # 1
1.05948
Atom # 2
1.05946
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 21.683E-16; max= 22.598E-16
reduced coordinates (array xred) for 2 atoms
-0.001204111084 -0.000288537719 -0.000953344415
0.285523814351 0.000106333502 -0.002387717290
rms dE/dt= 3.4468E-01; max dE/dt= 5.9679E-01; dE/dt below (all hartree)
1 0.596786036991 0.000811950332 -0.002920818220
2 -0.597191174147 -0.000809676759 0.002986481094
cartesian coordinates (angstrom) at end:
1 -0.00318594071063 -0.00076343792416 -0.00252244068141
2 0.75546347532203 0.00028134632784 -0.00631762785087
cartesian forces (hartree/bohr) at end:
1 -0.11939772111381 -0.00016216270907 0.00059072993147
2 0.11939772111381 0.00016216270907 -0.00059072993147
frms,max,avg= 6.8935214E-02 1.1939772E-01 4.051E-05 -2.274E-07 -6.566E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.13967716012181 -0.00833874107341 0.03037655186536
2 6.13967716012181 0.00833874107341 -0.03037655186536
frms,max,avg= 3.5447909E+00 6.1396772E+00 2.083E-03 -1.169E-05 -3.377E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43725 Average Vxc (hartree)= -0.26313
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43725 0.23289
--- !EnergyTerms
iteration_state : {dtset: 3, timimage: 2, image: 3, }
comment : Components of total free energy in Hartree
kinetic : 5.48552171383613E-01
hartree : 1.92643242703956E-01
xc : -5.72134456564930E-01
Ewald energy : -3.98669078946828E-01
psp_core : 6.17233244879084E-03
local_psp : -9.97666522078869E-01
spherical_terms : -6.27349010843040E-02
total_energy : -1.28383721213857E+00
total_energy_eV : -3.49349871932549E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 3, timimage: 2, image: 3, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.74507649037543E-01
Ewald energy : -3.98669078946828E-01
psp_core : 6.17233244879084E-03
xc_dc : -1.83583190065887E-02
spherical_terms : 1.52557123346203E-03
total_energy_dc : -1.28383714330871E+00
total_energy_dc_eV : -3.49349853202991E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.07555961E-03 sigma(3 2)= 1.21447786E-08
sigma(2 2)= 2.22795519E-03 sigma(3 1)= 8.29844971E-06
sigma(3 3)= 2.22792428E-03 sigma(2 1)= -2.27517406E-06
-Cartesian components of stress tensor (GPa) [Pressure= -5.4247E+01 GPa]
- sigma(1 1)= 3.16440510E+01 sigma(3 2)= 3.57311662E-04
- sigma(2 2)= 6.55486938E+01 sigma(3 1)= 2.44148778E-01
- sigma(3 3)= 6.55477844E+01 sigma(2 1)= -6.69379205E-02
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN) - CELL # 4/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 3, timimage: 2, image: 4, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2837590530299 -1.284E+00 1.866E-04 2.214E-04 1.213E-01 1.213E-01
ETOT 2 -1.2837803627962 -2.131E-05 9.202E-10 1.942E-05 1.821E-03 1.195E-01
ETOT 3 -1.2837810119525 -6.492E-07 2.302E-09 3.513E-06 5.164E-05 1.195E-01
ETOT 4 -1.2837811702877 -1.583E-07 6.173E-10 8.263E-08 3.832E-05 1.196E-01
ETOT 5 -1.2837811760288 -5.741E-09 3.668E-11 3.132E-09 1.277E-06 1.196E-01
ETOT 6 -1.2837811763296 -3.008E-10 1.311E-12 1.966E-10 1.273E-06 1.196E-01
ETOT 7 -1.2837811763499 -2.025E-11 2.435E-14 1.032E-11 1.915E-07 1.196E-01
ETOT 8 -1.2837811763508 -8.884E-13 2.111E-15 6.727E-13 5.900E-08 1.196E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.07341665E-03 sigma(3 2)= -9.09374572E-08
sigma(2 2)= 2.22792217E-03 sigma(3 1)= 1.19087253E-05
sigma(3 3)= 2.22791582E-03 sigma(2 1)= 1.13755669E-05
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 5.900E-08 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 3, timimage: 2, image: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -8.884E-13, res2: 6.727E-13, residm: 2.111E-15, diffor: 5.900E-08, }
etotal : -1.28378118E+00
entropy : 0.00000000E+00
fermie : -4.37287837E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.07341665E-03, 1.13755669E-05, 1.19087253E-05, ]
- [ 1.13755669E-05, 2.22792217E-03, -9.09374572E-08, ]
- [ 1.19087253E-05, -9.09374572E-08, 2.22791582E-03, ]
pressure_GPa: -5.4225E+01
xred :
- [ -1.1149E-03, 9.1350E-04, 1.2464E-05, H]
- [ 2.8551E-01, -1.0562E-03, -2.0468E-03, H]
cartesian_forces: # hartree/bohr
- [ -1.19582632E-01, 8.10901552E-04, 8.48552275E-04, ]
- [ 1.19582632E-01, -8.10901552E-04, -8.48552275E-04, ]
force_length_stats: {min: 1.19588391E-01, max: 1.19588391E-01, mean: 1.19588391E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.30760260
2 0.89924 0.32541657
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010731185928281
Compensation charge over fine fft grid = 0.010719744040940
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03758
Atom # 2
-0.03757
Augmentation waves occupancies Rhoij:
Atom # 1
1.05989
Atom # 2
1.05988
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 20.095E-16; max= 21.113E-16
reduced coordinates (array xred) for 2 atoms
-0.001114851067 0.000913495498 0.000012463884
0.285509260642 -0.001056204264 -0.002046830393
rms dE/dt= 3.4522E-01; max dE/dt= 5.9771E-01; dE/dt below (all hartree)
1 0.597711449444 -0.004050354991 -0.004221141421
2 -0.598114865999 0.004058660533 0.004264381332
cartesian coordinates (angstrom) at end:
1 -0.00294976887738 0.00241700498739 0.00003297801604
2 0.75542496786502 -0.00279459611966 -0.00541567997015
cartesian forces (hartree/bohr) at end:
1 -0.11958263154433 0.00081090155245 0.00084855227530
2 0.11958263154433 -0.00081090155245 -0.00084855227530
frms,max,avg= 6.9044390E-02 1.1958263E-01 4.034E-05 -8.306E-07 -4.324E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.14918563596495 0.04169823087268 0.04363430872229
2 6.14918563596495 -0.04169823087268 -0.04363430872229
frms,max,avg= 3.5504050E+00 6.1491856E+00 2.074E-03 -4.271E-05 -2.223E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43729 Average Vxc (hartree)= -0.26312
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43729 0.23283
--- !EnergyTerms
iteration_state : {dtset: 3, timimage: 2, image: 4, }
comment : Components of total free energy in Hartree
kinetic : 5.48764355489430E-01
hartree : 1.92733268845505E-01
xc : -5.72183573141121E-01
Ewald energy : -3.98471271374634E-01
psp_core : 6.17233244879084E-03
local_psp : -9.98036528723854E-01
spherical_terms : -6.27598435688095E-02
total_energy : -1.28378126002469E+00
total_energy_eV : -3.49334646588064E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 3, timimage: 2, image: 4, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.74575673734001E-01
Ewald energy : -3.98471271374634E-01
psp_core : 6.17233244879084E-03
xc_dc : -1.84327961848135E-02
spherical_terms : 1.52623249386674E-03
total_energy_dc : -1.28378117635079E+00
total_energy_dc_eV : -3.49334623819237E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.07341665E-03 sigma(3 2)= -9.09374572E-08
sigma(2 2)= 2.22792217E-03 sigma(3 1)= 1.19087253E-05
sigma(3 3)= 2.22791582E-03 sigma(2 1)= 1.13755669E-05
-Cartesian components of stress tensor (GPa) [Pressure= -5.4225E+01 GPa]
- sigma(1 1)= 3.15810027E+01 sigma(3 2)= -2.67547191E-03
- sigma(2 2)= 6.55477221E+01 sigma(3 1)= 3.50366734E-01
- sigma(3 3)= 6.55475354E+01 sigma(2 1)= 3.34680678E-01
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN) - CELL # 5/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 3, timimage: 2, image: 5, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2844425815407 -1.284E+00 1.759E-04 3.171E-04 1.189E-01 1.189E-01
ETOT 2 -1.2844693465971 -2.677E-05 9.104E-10 3.168E-05 1.799E-03 1.171E-01
ETOT 3 -1.2844706974345 -1.351E-06 2.311E-09 4.386E-06 6.545E-05 1.172E-01
ETOT 4 -1.2844709262544 -2.288E-07 3.175E-10 1.279E-07 3.784E-05 1.172E-01
ETOT 5 -1.2844709358195 -9.565E-09 3.983E-11 4.085E-09 1.471E-06 1.172E-01
ETOT 6 -1.2844709362469 -4.274E-10 5.394E-13 3.485E-10 1.201E-06 1.172E-01
ETOT 7 -1.2844709362832 -3.630E-11 2.160E-14 1.578E-11 1.142E-07 1.172E-01
ETOT 8 -1.2844709362847 -1.578E-12 3.001E-16 1.421E-12 4.525E-08 1.172E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.10146954E-03 sigma(3 2)= -2.77758819E-07
sigma(2 2)= 2.22745894E-03 sigma(3 1)= 1.78959414E-05
sigma(3 3)= 2.22754335E-03 sigma(2 1)= 2.27474434E-05
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 4.525E-08 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 3, timimage: 2, image: 5, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -1.578E-12, res2: 1.421E-12, residm: 3.001E-16, diffor: 4.525E-08, }
etotal : -1.28447094E+00
entropy : 0.00000000E+00
fermie : -4.36856135E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.10146954E-03, 2.27474434E-05, 1.78959414E-05, ]
- [ 2.27474434E-05, 2.22745894E-03, -2.77758819E-07, ]
- [ 1.78959414E-05, -2.77758819E-07, 2.22754335E-03, ]
pressure_GPa: -5.4492E+01
xred :
- [ -1.9023E-03, 2.1325E-03, 1.1411E-03, H]
- [ 2.8586E-01, -1.8853E-03, -2.0186E-03, H]
cartesian_forces: # hartree/bohr
- [ -1.17233329E-01, 1.61447058E-03, 1.26992791E-03, ]
- [ 1.17233329E-01, -1.61447058E-03, -1.26992791E-03, ]
force_length_stats: {min: 1.17251323E-01, max: 1.17251323E-01, mean: 1.17251323E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.30691310
2 0.89924 0.32420456
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010679416409659
Compensation charge over fine fft grid = 0.010668214500029
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03757
Atom # 2
-0.03757
Augmentation waves occupancies Rhoij:
Atom # 1
1.05478
Atom # 2
1.05476
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 23.237E-17; max= 30.009E-17
reduced coordinates (array xred) for 2 atoms
-0.001902282736 0.002132542161 0.001141144612
0.285856177395 -0.001885333589 -0.002018608443
rms dE/dt= 3.3848E-01; max dE/dt= 5.8597E-01; dE/dt below (all hartree)
1 0.585967467273 -0.008069801365 -0.006338558802
2 -0.586365822487 0.008074904454 0.006360720252
cartesian coordinates (angstrom) at end:
1 -0.00503322334135 0.00564246354052 0.00301933860181
2 0.75634287006005 -0.00498837782999 -0.00534100790491
cartesian forces (hartree/bohr) at end:
1 -0.11723332897606 0.00161447058191 0.00126992790540
2 0.11723332897606 -0.00161447058191 -0.00126992790540
frms,max,avg= 6.7695083E-02 1.1723333E-01 3.984E-05 -5.103E-07 -2.216E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.02837965084187 0.08301940828519 0.06530231300126
2 6.02837965084187 -0.08301940828519 -0.06530231300126
frms,max,avg= 3.4810208E+00 6.0283797E+00 2.048E-03 -2.624E-05 -1.140E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43686 Average Vxc (hartree)= -0.26325
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43686 0.23359
--- !EnergyTerms
iteration_state : {dtset: 3, timimage: 2, image: 5, }
comment : Components of total free energy in Hartree
kinetic : 5.46115647569204E-01
hartree : 1.91604307119335E-01
xc : -5.71567813231389E-01
Ewald energy : -4.00950267598410E-01
psp_core : 6.17233244879084E-03
local_psp : -9.93395475682107E-01
spherical_terms : -6.24497337583960E-02
total_energy : -1.28447100313297E+00
total_energy_eV : -3.49522335232906E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 3, timimage: 2, image: 5, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.73712269756961E-01
Ewald energy : -4.00950267598410E-01
psp_core : 6.17233244879084E-03
xc_dc : -1.74987411898757E-02
spherical_terms : 1.51800981170780E-03
total_energy_dc : -1.28447093628475E+00
total_energy_dc_eV : -3.49522317042579E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.10146954E-03 sigma(3 2)= -2.77758819E-07
sigma(2 2)= 2.22745894E-03 sigma(3 1)= 1.78959414E-05
sigma(3 3)= 2.22754335E-03 sigma(2 1)= 2.27474434E-05
-Cartesian components of stress tensor (GPa) [Pressure= -5.4492E+01 GPa]
- sigma(1 1)= 3.24063473E+01 sigma(3 2)= -8.17194520E-03
- sigma(2 2)= 6.55340934E+01 sigma(3 1)= 5.26516685E-01
- sigma(3 3)= 6.55365770E+01 sigma(2 1)= 6.69252779E-01
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN) - CELL # 6/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 3, timimage: 2, image: 6, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2823013677000 -1.282E+00 1.712E-04 9.986E-05 1.260E-01 1.260E-01
ETOT 2 -1.2823232225691 -2.185E-05 8.809E-10 3.326E-05 1.678E-03 1.244E-01
ETOT 3 -1.2823235806124 -3.580E-07 1.205E-08 7.142E-06 6.016E-05 1.244E-01
ETOT 4 -1.2823237117210 -1.311E-07 7.630E-09 6.881E-08 7.597E-05 1.245E-01
ETOT 5 -1.2823237157136 -3.993E-09 3.793E-11 8.063E-09 1.545E-05 1.245E-01
ETOT 6 -1.2823237158580 -1.444E-10 1.311E-11 3.398E-10 3.542E-06 1.245E-01
ETOT 7 -1.2823237158710 -1.306E-11 2.536E-13 3.586E-11 4.262E-07 1.245E-01
ETOT 8 -1.2823237158732 -2.139E-12 2.377E-14 1.447E-12 1.672E-07 1.245E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.01577271E-03 sigma(3 2)= -1.68273985E-07
sigma(2 2)= 2.22858373E-03 sigma(3 1)= 2.24450215E-05
sigma(3 3)= 2.22842497E-03 sigma(2 1)= 1.13830121E-05
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 1.672E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 3, timimage: 2, image: 6, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -2.139E-12, res2: 1.447E-12, residm: 2.377E-14, diffor: 1.672E-07, }
etotal : -1.28232372E+00
entropy : 0.00000000E+00
fermie : -4.38175550E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.01577271E-03, 1.13830121E-05, 2.24450215E-05, ]
- [ 1.13830121E-05, 2.22858373E-03, -1.68273985E-07, ]
- [ 2.24450215E-05, -1.68273985E-07, 2.22842497E-03, ]
pressure_GPa: -5.3672E+01
xred :
- [ -5.4987E-04, 6.3109E-04, 3.6076E-04, H]
- [ 2.8367E-01, -1.2618E-03, -3.3694E-03, H]
cartesian_forces: # hartree/bohr
- [ -1.24512390E-01, 8.18987559E-04, 1.61469191E-03, ]
- [ 1.24512390E-01, -8.18987559E-04, -1.61469191E-03, ]
force_length_stats: {min: 1.24525553E-01, max: 1.24525553E-01, mean: 1.24525553E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.31000591
2 0.89924 0.33232410
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010838760686381
Compensation charge over fine fft grid = 0.010826770309733
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03759
Atom # 2
-0.03758
Augmentation waves occupancies Rhoij:
Atom # 1
1.07052
Atom # 2
1.07050
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 23.199E-15; max= 23.775E-15
reduced coordinates (array xred) for 2 atoms
-0.000549873100 0.000631086829 0.000360760005
0.283669665773 -0.001261829610 -0.003369421514
rms dE/dt= 3.5947E-01; max dE/dt= 6.2239E-01; dE/dt below (all hartree)
1 0.622389859118 -0.004085208314 -0.008037689292
2 -0.622734042234 0.004104667273 0.008109229763
cartesian coordinates (angstrom) at end:
1 -0.00145490156093 0.00166978383266 0.00095452986207
2 0.75055760947615 -0.00333865735373 -0.00891510535688
cartesian forces (hartree/bohr) at end:
1 -0.12451239013519 0.00081898755869 0.00161469190545
2 0.12451239013519 -0.00081898755869 -0.00161469190545
frms,max,avg= 7.1894861E-02 1.2451239E-01 3.442E-05 -1.946E-06 -7.154E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.40268399374680 0.04211402999683 0.08303078919809
2 6.40268399374680 -0.04211402999683 -0.08303078919809
frms,max,avg= 3.6969821E+00 6.4026840E+00 1.770E-03 -1.001E-04 -3.679E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43818 Average Vxc (hartree)= -0.26284
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43818 0.23127
--- !EnergyTerms
iteration_state : {dtset: 3, timimage: 2, image: 6, }
comment : Components of total free energy in Hartree
kinetic : 5.54240933003417E-01
hartree : 1.95064594044271E-01
xc : -5.73454032705437E-01
Ewald energy : -3.93326305348992E-01
psp_core : 6.17233244879084E-03
local_psp : -1.00761745871353E+00
spherical_terms : -6.34043645828370E-02
total_energy : -1.28232430185432E+00
total_energy_eV : -3.48938188107644E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 3, timimage: 2, image: 6, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.76351100795176E-01
Ewald energy : -3.93326305348992E-01
psp_core : 6.17233244879084E-03
xc_dc : -2.03619556781257E-02
spherical_terms : 1.54331350032588E-03
total_energy_dc : -1.28232371587318E+00
total_energy_dc_eV : -3.48938028654066E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.01577271E-03 sigma(3 2)= -1.68273985E-07
sigma(2 2)= 2.22858373E-03 sigma(3 1)= 2.24450215E-05
sigma(3 3)= 2.22842497E-03 sigma(2 1)= 1.13830121E-05
-Cartesian components of stress tensor (GPa) [Pressure= -5.3672E+01 GPa]
- sigma(1 1)= 2.98850598E+01 sigma(3 2)= -4.95079074E-03
- sigma(2 2)= 6.55671860E+01 sigma(3 1)= 6.60355221E-01
- sigma(3 3)= 6.55625150E+01 sigma(2 1)= 3.34899723E-01
------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN):
Moving images of the cell...
At PIMD time step 2, the temperature is 627.94486 K
Energy:
Internal energy (PRIMITIVE estimator) = -1.266180647 Ha
Internal energy (VIRIAL estimator) = -1.280421971 Ha
Stress tensor from PRIMITIVE estimator (Ha/Bohr^3):
0.000962362 0.000007246 0.000014134
0.000007246 0.002136967 -0.000000086
0.000014134 -0.000000086 0.002136929
Pressure (primitive estimator) = -51.351996725 GPa
Center of mass, in cartes. coordinates :
0.7094926016 -0.0006642088 -0.0052191524
Center of mass, in reduced coordinates :
0.1418985203 -0.0001328418 -0.0010438305
Atomic positions:
xred
-0.0002474050 0.0003393592 0.0003165253
0.2838807687 -0.0007881094 -0.0025499912
xred_2img
-0.0009861244 -0.0007699284 0.0000741323
0.2843472044 0.0003330247 -0.0011050785
xred_3img
-0.0012041111 -0.0002885377 -0.0009533444
0.2855238144 0.0001063335 -0.0023877173
xred_4img
-0.0011148511 0.0009134955 0.0000124639
0.2855092606 -0.0010562043 -0.0020468304
xred_5img
-0.0019022827 0.0021325422 0.0011411446
0.2858561774 -0.0018853336 -0.0020186084
xred_6img
-0.0005498731 0.0006310868 0.0003607600
0.2836696658 -0.0012618296 -0.0033694215
Velocities:
vel
-0.0004150831 0.0003788609 0.0003139884
0.0005454804 -0.0007721973 -0.0025826204
vel_2img
-0.0002723618 -0.0008022411 0.0003633930
-0.0003471971 0.0006612683 0.0013498687
vel_3img
-0.0003862082 -0.0010197094 -0.0010699039
0.0006050175 0.0010772310 -0.0001546961
vel_4img
0.0003785692 -0.0007907889 -0.0009152821
0.0001889926 0.0005811580 0.0001250142
vel_5img
-0.0014501235 0.0015759024 0.0007992769
0.0021990053 -0.0007083900 0.0011798205
vel_6img
-0.0003741824 0.0002620418 0.0000732800
-0.0001467231 -0.0005089870 -0.0008220906
================================================================================
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN) - TIME STEP 3
================================================================================
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN) - CELL # 1/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 3, timimage: 3, image: 1, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2830412987582 -1.283E+00 1.724E-04 9.335E-05 2.609E-03 1.236E-01
ETOT 2 -1.2830614657580 -2.017E-05 8.886E-10 2.306E-05 1.730E-03 1.219E-01
ETOT 3 -1.2830617512364 -2.855E-07 6.719E-09 5.607E-06 4.974E-05 1.219E-01
ETOT 4 -1.2830618718137 -1.206E-07 5.050E-09 5.438E-08 6.318E-05 1.220E-01
ETOT 5 -1.2830618753471 -3.533E-09 2.732E-11 5.555E-09 1.275E-05 1.220E-01
ETOT 6 -1.2830618754907 -1.436E-10 9.563E-12 2.204E-10 2.846E-06 1.220E-01
ETOT 7 -1.2830618755045 -1.380E-11 6.105E-14 3.772E-11 4.926E-07 1.220E-01
ETOT 8 -1.2830618755066 -2.037E-12 2.115E-14 6.793E-13 1.429E-07 1.220E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.04529336E-03 sigma(3 2)= -3.07657854E-07
sigma(2 2)= 2.22818370E-03 sigma(3 1)= 3.41603528E-05
sigma(3 3)= 2.22776817E-03 sigma(2 1)= 1.35612754E-05
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 1.429E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 3, timimage: 3, image: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -2.037E-12, res2: 6.793E-13, residm: 2.115E-14, diffor: 1.429E-07, }
etotal : -1.28306188E+00
entropy : 0.00000000E+00
fermie : -4.37726454E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.04529336E-03, 1.35612754E-05, 3.41603528E-05, ]
- [ 1.35612754E-05, 2.22818370E-03, -3.07657854E-07, ]
- [ 3.41603528E-05, -3.07657854E-07, 2.22776817E-03, ]
pressure_GPa: -5.3951E+01
xred :
- [ -8.3017E-04, 7.5772E-04, 6.2798E-04, H]
- [ 2.8455E-01, -1.5444E-03, -5.1652E-03, H]
cartesian_forces: # hartree/bohr
- [ -1.21993508E-01, 9.70979712E-04, 2.44527208E-03, ]
- [ 1.21993508E-01, -9.70979712E-04, -2.44527208E-03, ]
force_length_stats: {min: 1.22021876E-01, max: 1.22021876E-01, mean: 1.22021876E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.30880172
2 0.89924 0.32426774
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010784496096822
Compensation charge over fine fft grid = 0.010773093693861
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03758
Atom # 2
-0.03758
Augmentation waves occupancies Rhoij:
Atom # 1
1.06516
Atom # 2
1.06514
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 20.048E-15; max= 21.151E-15
reduced coordinates (array xred) for 2 atoms
-0.000830166178 0.000757721822 0.000627976756
0.284549880734 -0.001544394684 -0.005165240897
rms dE/dt= 3.5225E-01; max dE/dt= 6.0979E-01; dE/dt below (all hartree)
1 0.609785656403 -0.004846512516 -0.012178297794
2 -0.610149428124 0.004863284608 0.012274423016
cartesian coordinates (angstrom) at end:
1 -0.00219652510321 0.00200484559303 0.00166155493341
2 0.75288655795637 -0.00408629233942 -0.01366663879730
cartesian forces (hartree/bohr) at end:
1 -0.12199350845269 0.00097097971239 0.00244527208096
2 0.12199350845269 -0.00097097971239 -0.00244527208096
frms,max,avg= 7.0449363E-02 1.2199351E-01 3.638E-05 -1.677E-06 -9.613E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.27315790069535 0.04992978012877 0.12574093546919
2 6.27315790069535 -0.04992978012877 -0.12574093546919
frms,max,avg= 3.6226516E+00 6.2731579E+00 1.871E-03 -8.625E-05 -4.943E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43773 Average Vxc (hartree)= -0.26298
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43773 0.23205
--- !EnergyTerms
iteration_state : {dtset: 3, timimage: 3, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 5.51481100852700E-01
hartree : 1.93888491974064E-01
xc : -5.72813373563424E-01
Ewald energy : -3.95927346681703E-01
psp_core : 6.17233244879084E-03
local_psp : -1.00278386025400E+00
spherical_terms : -6.30792236317978E-02
total_energy : -1.28306187885537E+00
total_energy_eV : -3.49138893016663E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 3, timimage: 3, image: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.75452908096039E-01
Ewald energy : -3.95927346681703E-01
psp_core : 6.17233244879084E-03
xc_dc : -1.93886513299620E-02
spherical_terms : 1.53469815234422E-03
total_energy_dc : -1.28306187550657E+00
total_energy_dc_eV : -3.49138892105408E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.04529336E-03 sigma(3 2)= -3.07657854E-07
sigma(2 2)= 2.22818370E-03 sigma(3 1)= 3.41603528E-05
sigma(3 3)= 2.22776817E-03 sigma(2 1)= 1.35612754E-05
-Cartesian components of stress tensor (GPa) [Pressure= -5.3951E+01 GPa]
- sigma(1 1)= 3.07535874E+01 sigma(3 2)= -9.05160506E-03
- sigma(2 2)= 6.55554168E+01 sigma(3 1)= 1.00503211E+00
- sigma(3 3)= 6.55431914E+01 sigma(2 1)= 3.98986430E-01
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN) - CELL # 2/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 3, timimage: 3, image: 2, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2845829719654 -1.285E+00 2.220E-04 1.753E-04 7.670E-03 1.185E-01
ETOT 2 -1.2846023211739 -1.935E-05 1.279E-09 1.639E-05 1.821E-03 1.167E-01
ETOT 3 -1.2846026081788 -2.870E-07 1.710E-09 3.503E-06 4.271E-05 1.168E-01
ETOT 4 -1.2846027076263 -9.945E-08 6.543E-10 7.488E-08 3.741E-05 1.168E-01
ETOT 5 -1.2846027123715 -4.745E-09 3.676E-11 1.666E-09 9.403E-07 1.168E-01
ETOT 6 -1.2846027125465 -1.750E-10 5.550E-13 1.502E-10 9.723E-07 1.168E-01
ETOT 7 -1.2846027125632 -1.677E-11 1.813E-14 5.476E-12 1.403E-07 1.168E-01
ETOT 8 -1.2846027125637 -4.434E-13 2.229E-15 3.295E-13 4.470E-08 1.168E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.10656669E-03 sigma(3 2)= 1.12297313E-07
sigma(2 2)= 2.22758186E-03 sigma(3 1)= 1.34399518E-05
sigma(3 3)= 2.22756891E-03 sigma(2 1)= -1.23261484E-05
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 4.470E-08 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 3, timimage: 3, image: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -4.434E-13, res2: 3.295E-13, residm: 2.229E-15, diffor: 4.470E-08, }
etotal : -1.28460271E+00
entropy : 0.00000000E+00
fermie : -4.36774951E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.10656669E-03, -1.23261484E-05, 1.34399518E-05, ]
- [ -1.23261484E-05, 2.22758186E-03, 1.12297313E-07, ]
- [ 1.34399518E-05, 1.12297313E-07, 2.22756891E-03, ]
pressure_GPa: -5.4544E+01
xred :
- [ -2.3835E-03, -1.5009E-03, 1.0362E-04, H]
- [ 2.8563E-01, 6.8502E-04, -2.2758E-03, H]
cartesian_forces: # hartree/bohr
- [ -1.16798561E-01, -8.74171147E-04, 9.52735830E-04, ]
- [ 1.16798561E-01, 8.74171147E-04, -9.52735830E-04, ]
force_length_stats: {min: 1.16805718E-01, max: 1.16805718E-01, mean: 1.16805718E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.30706625
2 0.89924 0.32370509
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010669503412848
Compensation charge over fine fft grid = 0.010658204880482
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03757
Atom # 2
-0.03757
Augmentation waves occupancies Rhoij:
Atom # 1
1.05380
Atom # 2
1.05378
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 21.243E-16; max= 22.291E-16
reduced coordinates (array xred) for 2 atoms
-0.002383453177 -0.001500894499 0.000103621225
0.285627312546 0.000685021782 -0.002275782842
rms dE/dt= 3.3719E-01; max dE/dt= 5.8380E-01; dE/dt below (all hartree)
1 0.583796857429 0.004375356483 -0.004740593829
2 -0.584188754892 -0.004366354990 0.004786764470
cartesian coordinates (angstrom) at end:
1 -0.00630634549388 -0.00397119580815 0.00027416995331
2 0.75573731974974 0.00181248957288 -0.00602146205749
cartesian forces (hartree/bohr) at end:
1 -0.11679856123212 -0.00087417114722 0.00095273582991
2 0.11679856123212 0.00087417114722 -0.00095273582991
frms,max,avg= 6.7437813E-02 1.1679856E-01 3.919E-05 -9.001E-07 -4.617E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.00602299643900 -0.04495168397308 0.04899164205101
2 6.00602299643900 0.04495168397308 -0.04899164205101
frms,max,avg= 3.4677915E+00 6.0060230E+00 2.015E-03 -4.629E-05 -2.374E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43677 Average Vxc (hartree)= -0.26328
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43677 0.23374
--- !EnergyTerms
iteration_state : {dtset: 3, timimage: 3, image: 2, }
comment : Components of total free energy in Hartree
kinetic : 5.45608902715276E-01
hartree : 1.91389198187158E-01
xc : -5.71450432667987E-01
Ewald energy : -4.01420787460301E-01
psp_core : 6.17233244879084E-03
local_psp : -9.92511608351567E-01
spherical_terms : -6.23903574585639E-02
total_energy : -1.28460275258719E+00
total_energy_eV : -3.49558186082628E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 3, timimage: 3, image: 2, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.73549901671076E-01
Ewald energy : -4.01420787460301E-01
psp_core : 6.17233244879084E-03
xc_dc : -1.73207910033878E-02
spherical_terms : 1.51643512229754E-03
total_energy_dc : -1.28460271256368E+00
total_energy_dc_eV : -3.49558175191674E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.10656669E-03 sigma(3 2)= 1.12297313E-07
sigma(2 2)= 2.22758186E-03 sigma(3 1)= 1.34399518E-05
sigma(3 3)= 2.22756891E-03 sigma(2 1)= -1.23261484E-05
-Cartesian components of stress tensor (GPa) [Pressure= -5.4544E+01 GPa]
- sigma(1 1)= 3.25563107E+01 sigma(3 2)= 3.30390046E-03
- sigma(2 2)= 6.55377099E+01 sigma(3 1)= 3.95416967E-01
- sigma(3 3)= 6.55373290E+01 sigma(2 1)= -3.62647745E-01
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN) - CELL # 3/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 3, timimage: 3, image: 3, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2862483446129 -1.286E+00 2.312E-04 3.276E-04 1.328E-02 1.129E-01
ETOT 2 -1.2862705181435 -2.217E-05 1.619E-09 2.146E-05 1.836E-03 1.111E-01
ETOT 3 -1.2862712999439 -7.818E-07 3.653E-10 3.512E-06 4.837E-05 1.111E-01
ETOT 4 -1.2862714601464 -1.602E-07 6.603E-11 1.096E-07 2.479E-05 1.112E-01
ETOT 5 -1.2862714682950 -8.149E-09 2.879E-11 2.598E-09 2.334E-06 1.112E-01
ETOT 6 -1.2862714685952 -3.003E-10 2.843E-13 2.179E-10 1.164E-06 1.112E-01
ETOT 7 -1.2862714686207 -2.546E-11 1.484E-14 8.703E-12 1.049E-07 1.112E-01
ETOT 8 -1.2862714686216 -8.835E-13 4.099E-16 7.784E-13 4.036E-08 1.112E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.17471782E-03 sigma(3 2)= 4.83229559E-08
sigma(2 2)= 2.22704099E-03 sigma(3 1)= 1.56506639E-05
sigma(3 3)= 2.22693029E-03 sigma(2 1)= -4.40107978E-06
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 4.036E-08 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 3, timimage: 3, image: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -8.835E-13, res2: 7.784E-13, residm: 4.099E-16, diffor: 4.036E-08, }
etotal : -1.28627147E+00
entropy : 0.00000000E+00
fermie : -4.35707570E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.17471782E-03, -4.40107978E-06, 1.56506639E-05, ]
- [ -4.40107978E-06, 2.22704099E-03, 4.83229559E-08, ]
- [ 1.56506639E-05, 4.83229559E-08, 2.22693029E-03, ]
pressure_GPa: -5.5201E+01
xred :
- [ -2.8473E-03, -5.5055E-04, -1.8743E-03, H]
- [ 2.8809E-01, 2.6937E-04, -4.7858E-03, H]
cartesian_forces: # hartree/bohr
- [ -1.11158923E-01, -3.08732873E-04, 1.09541787E-03, ]
- [ 1.11158923E-01, 3.08732873E-04, -1.09541787E-03, ]
force_length_stats: {min: 1.11164749E-01, max: 1.11164749E-01, mean: 1.11164749E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.30393236
2 0.89924 0.31856888
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010541954852170
Compensation charge over fine fft grid = 0.010531728105901
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03755
Atom # 2
-0.03755
Augmentation waves occupancies Rhoij:
Atom # 1
1.04120
Atom # 2
1.04119
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 35.263E-17; max= 40.994E-17
reduced coordinates (array xred) for 2 atoms
-0.002847293108 -0.000550546328 -0.001874306190
0.288093532616 0.000269365083 -0.004785799560
rms dE/dt= 3.2091E-01; max dE/dt= 5.5559E-01; dE/dt below (all hartree)
1 0.555594002961 0.001545374603 -0.005433497103
2 -0.555995223897 -0.001541954130 0.005520681564
cartesian coordinates (angstrom) at end:
1 -0.00753361309388 -0.00145668284478 -0.00495920058768
2 0.76226265701375 0.00071270931425 -0.01266268026123
cartesian forces (hartree/bohr) at end:
1 -0.11115892268574 -0.00030873287326 0.00109541786666
2 0.11115892268574 0.00030873287326 -0.00109541786666
frms,max,avg= 6.4180998E-02 1.1115892E-01 4.012E-05 -3.420E-07 -8.718E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -5.71602114672598 -0.01587568131815 0.05632864676130
2 5.71602114672598 0.01587568131815 -0.05632864676130
frms,max,avg= 3.3003193E+00 5.7160211E+00 2.063E-03 -1.759E-05 -4.483E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43571 Average Vxc (hartree)= -0.26361
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43571 0.23564
--- !EnergyTerms
iteration_state : {dtset: 3, timimage: 3, image: 3, }
comment : Components of total free energy in Hartree
kinetic : 5.39050421975876E-01
hartree : 1.88596257571317E-01
xc : -5.69924414313562E-01
Ewald energy : -4.07513958997770E-01
psp_core : 6.17233244879084E-03
local_psp : -9.81025639589637E-01
spherical_terms : -6.16265054264591E-02
total_energy : -1.28627150633144E+00
total_energy_eV : -3.50012277069653E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 3, timimage: 3, image: 3, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.71415140965917E-01
Ewald energy : -4.07513958997770E-01
psp_core : 6.17233244879084E-03
xc_dc : -1.50108700134652E-02
spherical_terms : 1.49616890678728E-03
total_energy_dc : -1.28627146862157E+00
total_energy_dc_eV : -3.50012266808276E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.17471782E-03 sigma(3 2)= 4.83229559E-08
sigma(2 2)= 2.22704099E-03 sigma(3 1)= 1.56506639E-05
sigma(3 3)= 2.22693029E-03 sigma(2 1)= -4.40107978E-06
-Cartesian components of stress tensor (GPa) [Pressure= -5.5201E+01 GPa]
- sigma(1 1)= 3.45613858E+01 sigma(3 2)= 1.42171021E-03
- sigma(2 2)= 6.55217971E+01 sigma(3 1)= 4.60458351E-01
- sigma(3 3)= 6.55185402E+01 sigma(2 1)= -1.29484216E-01
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN) - CELL # 4/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 3, timimage: 3, image: 4, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2861632337140 -1.286E+00 1.905E-04 3.163E-04 1.302E-02 1.132E-01
ETOT 2 -1.2861853453909 -2.211E-05 1.222E-09 2.142E-05 1.834E-03 1.114E-01
ETOT 3 -1.2861862030769 -8.577E-07 5.043E-10 3.457E-06 5.021E-05 1.114E-01
ETOT 4 -1.2861863723725 -1.693E-07 8.149E-11 1.095E-07 2.735E-05 1.114E-01
ETOT 5 -1.2861863803857 -8.013E-09 3.018E-11 2.693E-09 2.148E-06 1.114E-01
ETOT 6 -1.2861863806855 -2.998E-10 3.045E-13 2.272E-10 1.079E-06 1.114E-01
ETOT 7 -1.2861863807105 -2.497E-11 1.394E-14 9.420E-12 8.904E-08 1.114E-01
ETOT 8 -1.2861863807114 -9.270E-13 4.481E-16 8.483E-13 4.107E-08 1.114E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.17157142E-03 sigma(3 2)= -3.44393134E-07
sigma(2 2)= 2.22686706E-03 sigma(3 1)= 2.27025259E-05
sigma(3 3)= 2.22683232E-03 sigma(2 1)= 2.10426653E-05
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 4.107E-08 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 3, timimage: 3, image: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -9.270E-13, res2: 8.483E-13, residm: 4.481E-16, diffor: 4.107E-08, }
etotal : -1.28618638E+00
entropy : 0.00000000E+00
fermie : -4.35760274E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.17157142E-03, 2.10426653E-05, 2.27025259E-05, ]
- [ 2.10426653E-05, 2.22686706E-03, -3.44393134E-07, ]
- [ 2.27025259E-05, -3.44393134E-07, 2.22683232E-03, ]
pressure_GPa: -5.5167E+01
xred :
- [ -2.6972E-03, 1.8544E-03, 8.4264E-05, H]
- [ 2.8805E-01, -2.0554E-03, -4.1320E-03, H]
cartesian_forces: # hartree/bohr
- [ -1.11429527E-01, 1.47653077E-03, 1.59176524E-03, ]
- [ 1.11429527E-01, -1.47653077E-03, -1.59176524E-03, ]
force_length_stats: {min: 1.11450677E-01, max: 1.11450677E-01, mean: 1.11450677E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.30402278
2 0.89924 0.31337160
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010548477436471
Compensation charge over fine fft grid = 0.010538216700661
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03756
Atom # 2
-0.03755
Augmentation waves occupancies Rhoij:
Atom # 1
1.04185
Atom # 2
1.04183
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 37.749E-17; max= 44.814E-17
reduced coordinates (array xred) for 2 atoms
-0.002697231838 0.001854447873 0.000084263999
0.288050306095 -0.002055448106 -0.004131990633
rms dE/dt= 3.2173E-01; max dE/dt= 5.5695E-01; dE/dt below (all hartree)
1 0.556947581867 -0.007381031153 -0.007932246421
2 -0.557347689668 0.007384276592 0.007985405972
cartesian coordinates (angstrom) at end:
1 -0.00713656807374 0.00490665774412 0.00022295293855
2 0.76214828456466 -0.00543848145675 -0.01093277634664
cartesian forces (hartree/bohr) at end:
1 -0.11142952715352 0.00147653077456 0.00159176523929
2 0.11142952715352 -0.00147653077456 -0.00159176523929
frms,max,avg= 6.4346078E-02 1.1142953E-01 4.001E-05 -3.245E-07 -5.316E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -5.72993618676806 0.07592625879464 0.08185185272184
2 5.72993618676806 -0.07592625879464 -0.08185185272184
frms,max,avg= 3.3088081E+00 5.7299362E+00 2.057E-03 -1.669E-05 -2.734E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43576 Average Vxc (hartree)= -0.26359
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43576 0.23555
--- !EnergyTerms
iteration_state : {dtset: 3, timimage: 3, image: 4, }
comment : Components of total free energy in Hartree
kinetic : 5.39385196670428E-01
hartree : 1.88737524142478E-01
xc : -5.70001761810591E-01
Ewald energy : -4.07207720741561E-01
psp_core : 6.17233244879084E-03
local_psp : -9.81606442567028E-01
spherical_terms : -6.16655614033037E-02
total_energy : -1.28618643326079E+00
total_energy_eV : -3.49989127509835E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 3, timimage: 3, image: 4, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.71520548964831E-01
Ewald energy : -4.07207720741561E-01
psp_core : 6.17233244879084E-03
xc_dc : -1.51276489523186E-02
spherical_terms : 1.49720549850910E-03
total_energy_dc : -1.28618638071141E+00
total_energy_dc_eV : -3.49989113210423E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.17157142E-03 sigma(3 2)= -3.44393134E-07
sigma(2 2)= 2.22686706E-03 sigma(3 1)= 2.27025259E-05
sigma(3 3)= 2.22683232E-03 sigma(2 1)= 2.10426653E-05
-Cartesian components of stress tensor (GPa) [Pressure= -5.5167E+01 GPa]
- sigma(1 1)= 3.44688155E+01 sigma(3 2)= -1.01323941E-02
- sigma(2 2)= 6.55166797E+01 sigma(3 1)= 6.67931260E-01
- sigma(3 3)= 6.55156576E+01 sigma(2 1)= 6.19096483E-01
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN) - CELL # 5/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 3, timimage: 3, image: 5, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2874768622905 -1.287E+00 1.658E-04 4.269E-04 1.756E-02 1.086E-01
ETOT 2 -1.2875052104041 -2.835E-05 1.143E-09 3.530E-05 1.810E-03 1.068E-01
ETOT 3 -1.2875068810403 -1.671E-06 3.896E-10 4.413E-06 6.385E-05 1.069E-01
ETOT 4 -1.2875071218595 -2.408E-07 4.838E-11 1.623E-07 2.662E-05 1.069E-01
ETOT 5 -1.2875071344068 -1.255E-08 2.858E-11 4.017E-09 2.785E-06 1.069E-01
ETOT 6 -1.2875071348474 -4.405E-10 2.635E-13 3.647E-10 1.135E-06 1.069E-01
ETOT 7 -1.2875071348859 -3.858E-11 1.057E-14 1.836E-11 5.496E-08 1.069E-01
ETOT 8 -1.2875071348878 -1.849E-12 7.986E-17 1.710E-12 3.626E-08 1.069E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.22761493E-03 sigma(3 2)= -1.04917130E-06
sigma(2 2)= 2.22585522E-03 sigma(3 1)= 3.33898000E-05
sigma(3 3)= 2.22613647E-03 sigma(2 1)= 4.18507395E-05
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 3.626E-08 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 3, timimage: 3, image: 5, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -1.849E-12, res2: 1.710E-12, residm: 7.986E-17, diffor: 3.626E-08, }
etotal : -1.28750713E+00
entropy : 0.00000000E+00
fermie : -4.34881267E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.22761493E-03, 4.18507395E-05, 3.33898000E-05, ]
- [ 4.18507395E-05, 2.22585522E-03, -1.04917130E-06, ]
- [ 3.33898000E-05, -1.04917130E-06, 2.22613647E-03, ]
pressure_GPa: -5.5700E+01
xred :
- [ -4.3291E-03, 4.3288E-03, 2.3438E-03, H]
- [ 2.8871E-01, -3.7756E-03, -4.1209E-03, H]
cartesian_forces: # hartree/bohr
- [ -1.06926519E-01, 2.91146605E-03, 2.32216305E-03, ]
- [ 1.06926519E-01, -2.91146605E-03, -2.32216305E-03, ]
force_length_stats: {min: 1.06991353E-01, max: 1.06991353E-01, mean: 1.06991353E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.30260741
2 0.89924 0.31099004
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010445100783920
Compensation charge over fine fft grid = 0.010435379598876
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03754
Atom # 2
-0.03754
Augmentation waves occupancies Rhoij:
Atom # 1
1.03163
Atom # 2
1.03162
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 55.005E-18; max= 79.862E-18
reduced coordinates (array xred) for 2 atoms
-0.004329105055 0.004328793564 0.002343778705
0.288713134390 -0.003775553927 -0.004120944955
rms dE/dt= 3.0886E-01; max dE/dt= 5.3445E-01; dE/dt below (all hartree)
1 0.534447254922 -0.014563021177 -0.011600842357
2 -0.534817937723 0.014551639287 0.011620788187
cartesian coordinates (angstrom) at end:
1 -0.01145431864362 0.01145349447297 0.00620137136347
2 0.76390205269850 -0.00998968543890 -0.01090355074009
cartesian forces (hartree/bohr) at end:
1 -0.10692651926445 0.00291146604641 0.00232216305439
2 0.10692651926445 -0.00291146604641 -0.00232216305439
frms,max,avg= 6.1771486E-02 1.0692652E-01 3.707E-05 1.138E-06 -1.995E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -5.49838223054112 0.14971359102046 0.11941041532565
2 5.49838223054112 -0.14971359102046 -0.11941041532565
frms,max,avg= 3.1764173E+00 5.4983822E+00 1.906E-03 5.853E-05 -1.026E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43488 Average Vxc (hartree)= -0.26386
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43488 0.23713
--- !EnergyTerms
iteration_state : {dtset: 3, timimage: 3, image: 5, }
comment : Components of total free energy in Hartree
kinetic : 5.34031923401181E-01
hartree : 1.86452436841694E-01
xc : -5.68751894787075E-01
Ewald energy : -4.12159575536916E-01
psp_core : 6.17233244879084E-03
local_psp : -9.72205724193802E-01
spherical_terms : -6.10466376404423E-02
total_energy : -1.28750713946657E+00
total_energy_eV : -3.50348509945154E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 3, timimage: 3, image: 5, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.69762533148431E-01
Ewald energy : -4.12159575536916E-01
psp_core : 6.17233244879084E-03
xc_dc : -1.32381325976507E-02
spherical_terms : 1.48077394641161E-03
total_energy_dc : -1.28750713488780E+00
total_energy_dc_eV : -3.50348508699206E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.22761493E-03 sigma(3 2)= -1.04917130E-06
sigma(2 2)= 2.22585522E-03 sigma(3 1)= 3.33898000E-05
sigma(3 3)= 2.22613647E-03 sigma(2 1)= 4.18507395E-05
-Cartesian components of stress tensor (GPa) [Pressure= -5.5700E+01 GPa]
- sigma(1 1)= 3.61176720E+01 sigma(3 2)= -3.08676801E-02
- sigma(2 2)= 6.54869104E+01 sigma(3 1)= 9.82361667E-01
- sigma(3 3)= 6.54951850E+01 sigma(2 1)= 1.23129106E+00
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN) - CELL # 6/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 3, timimage: 3, image: 6, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2833499600822 -1.283E+00 1.592E-04 1.284E-04 3.733E-03 1.225E-01
ETOT 2 -1.2833723330275 -2.237E-05 8.267E-10 2.868E-05 1.696E-03 1.208E-01
ETOT 3 -1.2833729299399 -5.969E-07 8.814E-09 5.455E-06 5.973E-05 1.208E-01
ETOT 4 -1.2833731009584 -1.710E-07 4.008E-09 7.194E-08 6.334E-05 1.209E-01
ETOT 5 -1.2833731054055 -4.447E-09 4.368E-11 4.886E-09 1.051E-05 1.209E-01
ETOT 6 -1.2833731056203 -2.147E-10 7.046E-12 2.610E-10 2.725E-06 1.209E-01
ETOT 7 -1.2833731056394 -1.908E-11 6.523E-14 3.974E-11 4.488E-07 1.209E-01
ETOT 8 -1.2833731056418 -2.468E-12 1.823E-14 9.761E-13 1.412E-07 1.209E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.05828326E-03 sigma(3 2)= -6.67126139E-07
sigma(2 2)= 2.22787549E-03 sigma(3 1)= 4.43293340E-05
sigma(3 3)= 2.22726189E-03 sigma(2 1)= 2.24455637E-05
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 1.412E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 3, timimage: 3, image: 6, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -2.468E-12, res2: 9.761E-13, residm: 1.823E-14, diffor: 1.412E-07, }
etotal : -1.28337311E+00
entropy : 0.00000000E+00
fermie : -4.37532424E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.05828326E-03, 2.24455637E-05, 4.43293340E-05, ]
- [ 2.24455637E-05, 2.22787549E-03, -6.67126139E-07, ]
- [ 4.43293340E-05, -6.67126139E-07, 2.22726189E-03, ]
pressure_GPa: -5.4070E+01
xred :
- [ -1.5785E-03, 1.2818E-03, 7.7454E-04, H]
- [ 2.8426E-01, -2.5624E-03, -6.8094E-03, H]
cartesian_forces: # hartree/bohr
- [ -1.20911239E-01, 1.60384878E-03, 3.16579601E-03, ]
- [ 1.20911239E-01, -1.60384878E-03, -3.16579601E-03, ]
force_length_stats: {min: 1.20963310E-01, max: 1.20963310E-01, mean: 1.20963310E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.30887215
2 0.89924 0.32333552
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010761382355899
Compensation charge over fine fft grid = 0.010750264218135
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03758
Atom # 2
-0.03758
Augmentation waves occupancies Rhoij:
Atom # 1
1.06288
Atom # 2
1.06286
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 16.822E-15; max= 18.228E-15
reduced coordinates (array xred) for 2 atoms
-0.001578530907 0.001281805445 0.000774536837
0.284256434557 -0.002562368672 -0.006809422104
rms dE/dt= 3.4919E-01; max dE/dt= 6.0439E-01; dE/dt below (all hartree)
1 0.604385914247 -0.008007156211 -0.015772657289
2 -0.604726478980 0.008031331539 0.015885302845
cartesian coordinates (angstrom) at end:
1 -0.00417661289611 0.00339151113593 0.00204933620714
2 0.75211013281420 -0.00677973550631 -0.01801695490482
cartesian forces (hartree/bohr) at end:
1 -0.12091123932270 0.00160384877508 0.00316579601335
2 0.12091123932270 -0.00160384877508 -0.00316579601335
frms,max,avg= 6.9838200E-02 1.2091124E-01 3.406E-05 -2.418E-06 -1.126E-05 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.21750538910216 0.08247321306298 0.16279176265228
2 6.21750538910216 -0.08247321306298 -0.16279176265228
frms,max,avg= 3.5912243E+00 6.2175054E+00 1.751E-03 -1.243E-04 -5.792E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43753 Average Vxc (hartree)= -0.26304
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43753 0.23239
--- !EnergyTerms
iteration_state : {dtset: 3, timimage: 3, image: 6, }
comment : Components of total free energy in Hartree
kinetic : 5.50301064350533E-01
hartree : 1.93384274222578E-01
xc : -5.72538713759729E-01
Ewald energy : -3.97040249955813E-01
psp_core : 6.17233244879084E-03
local_psp : -1.00071111963357E+00
spherical_terms : -6.29407445606681E-02
total_energy : -1.28337315688788E+00
total_energy_eV : -3.49223596076960E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 3, timimage: 3, image: 6, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.75064847815707E-01
Ewald energy : -3.97040249955813E-01
psp_core : 6.17233244879084E-03
xc_dc : -1.89713682275626E-02
spherical_terms : 1.53102790846907E-03
total_energy_dc : -1.28337310564182E+00
total_energy_dc_eV : -3.49223582132200E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.05828326E-03 sigma(3 2)= -6.67126139E-07
sigma(2 2)= 2.22787549E-03 sigma(3 1)= 4.43293340E-05
sigma(3 3)= 2.22726189E-03 sigma(2 1)= 2.24455637E-05
-Cartesian components of stress tensor (GPa) [Pressure= -5.4070E+01 GPa]
- sigma(1 1)= 3.11357633E+01 sigma(3 2)= -1.96275254E-02
- sigma(2 2)= 6.55463489E+01 sigma(3 1)= 1.30421381E+00
- sigma(3 3)= 6.55282961E+01 sigma(2 1)= 6.60371171E-01
------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN):
Moving images of the cell...
At PIMD time step 3, the temperature is 665.68057 K
Energy:
Internal energy (PRIMITIVE estimator) = -1.268081756 Ha
Internal energy (VIRIAL estimator) = -1.282292787 Ha
Stress tensor from PRIMITIVE estimator (Ha/Bohr^3):
0.001039551 0.000013668 0.000027285
0.000013668 0.002136116 -0.000000331
0.000027285 -0.000000331 0.002135959
Pressure (primitive estimator) = -52.091134685 GPa
Center of mass, in cartes. coordinates :
0.7102603419 -0.0011716878 -0.0105122124
Center of mass, in reduced coordinates :
0.1420520684 -0.0002343376 -0.0021024425
Atomic positions:
xred
-0.0008301662 0.0007577218 0.0006279768
0.2845498807 -0.0015443947 -0.0051652409
xred_2img
-0.0023834532 -0.0015008945 0.0001036212
0.2856273125 0.0006850218 -0.0022757828
xred_3img
-0.0028472931 -0.0005505463 -0.0018743062
0.2880935326 0.0002693651 -0.0047857996
xred_4img
-0.0026972318 0.0018544479 0.0000842640
0.2880503061 -0.0020554481 -0.0041319906
xred_5img
-0.0043291051 0.0043287936 0.0023437787
0.2887131344 -0.0037755539 -0.0041209450
xred_6img
-0.0015785309 0.0012818054 0.0007745368
0.2842564346 -0.0025623687 -0.0068094221
Velocities:
vel
-0.0006988429 0.0004605783 0.0002978459
0.0008366062 -0.0007120056 -0.0025936477
vel_2img
-0.0003095418 -0.0007970798 0.0003234064
-0.0003438258 0.0006224837 0.0013833149
vel_3img
-0.0004435376 -0.0010327268 -0.0010630921
0.0006765651 0.0010575924 -0.0001365109
vel_4img
0.0003576022 -0.0008129707 -0.0009016128
0.0002720799 0.0006065685 0.0001415354
vel_5img
-0.0015354221 0.0015988460 0.0008341435
0.0023375637 -0.0006887223 0.0011697346
vel_6img
-0.0004969883 0.0002971240 0.0001219669
0.0000118444 -0.0005655550 -0.0007721658
================================================================================
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN) - TIME STEP 4
================================================================================
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN) - CELL # 1/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 3, timimage: 4, image: 1, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2841825516712 -1.284E+00 1.691E-04 1.212E-04 5.018E-03 1.197E-01
ETOT 2 -1.2842028308685 -2.028E-05 9.431E-10 2.043E-05 1.744E-03 1.180E-01
ETOT 3 -1.2842032300182 -3.991E-07 5.169E-09 4.471E-06 4.916E-05 1.180E-01
ETOT 4 -1.2842033677628 -1.377E-07 2.823E-09 5.929E-08 5.486E-05 1.181E-01
ETOT 5 -1.2842033714844 -3.722E-09 4.166E-11 3.347E-09 7.859E-06 1.181E-01
ETOT 6 -1.2842033716799 -1.955E-10 3.910E-12 2.212E-10 2.235E-06 1.181E-01
ETOT 7 -1.2842033716991 -1.922E-11 2.253E-14 2.268E-11 3.974E-07 1.181E-01
ETOT 8 -1.2842033717009 -1.727E-12 9.004E-15 6.548E-13 6.606E-08 1.181E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.09171614E-03 sigma(3 2)= -6.70265061E-07
sigma(2 2)= 2.22754713E-03 sigma(3 1)= 4.93759883E-05
sigma(3 3)= 2.22667797E-03 sigma(2 1)= 1.98076860E-05
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 6.606E-08 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 3, timimage: 4, image: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -1.727E-12, res2: 6.548E-13, residm: 9.004E-15, diffor: 6.606E-08, }
etotal : -1.28420337E+00
entropy : 0.00000000E+00
fermie : -4.37017214E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.09171614E-03, 1.98076860E-05, 4.93759883E-05, ]
- [ 1.98076860E-05, 2.22754713E-03, -6.70265061E-07, ]
- [ 4.93759883E-05, -6.70265061E-07, 2.22667797E-03, ]
pressure_GPa: -5.4389E+01
xred :
- [ -1.6451E-03, 1.2605E-03, 9.1222E-04, H]
- [ 2.8555E-01, -2.2121E-03, -7.7373E-03, H]
cartesian_forces: # hartree/bohr
- [ -1.18089404E-01, 1.40769305E-03, 3.50698929E-03, ]
- [ 1.18089404E-01, -1.40769305E-03, -3.50698929E-03, ]
force_length_stats: {min: 1.18149854E-01, max: 1.18149854E-01, mean: 1.18149854E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.30724454
2 0.89924 0.31733304
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010699418958057
Compensation charge over fine fft grid = 0.010688834464563
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03757
Atom # 2
-0.03757
Augmentation waves occupancies Rhoij:
Atom # 1
1.05676
Atom # 2
1.05674
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 79.464E-16; max= 90.044E-16
reduced coordinates (array xred) for 2 atoms
-0.001645090738 0.001260515875 0.000912217095
0.285553981211 -0.002212120542 -0.007737286577
rms dE/dt= 3.4107E-01; max dE/dt= 5.9027E-01; dE/dt below (all hartree)
1 0.590272751852 -0.007030112201 -0.017480630418
2 -0.590621288646 0.007046818271 0.017589262468
cartesian coordinates (angstrom) at end:
1 -0.00435272262220 0.00333518136101 0.00241362248033
2 0.75554329339512 -0.00585301886795 -0.02047197856553
cartesian forces (hartree/bohr) at end:
1 -0.11808940404982 0.00140769304717 0.00350698928863
2 0.11808940404982 -0.00140769304717 -0.00350698928863
frms,max,avg= 6.8213850E-02 1.1808940E-01 3.485E-05 -1.671E-06 -1.086E-05 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.07240079738185 0.07238648082661 0.18033662481415
2 6.07240079738185 -0.07238648082661 -0.18033662481415
frms,max,avg= 3.5076969E+00 6.0724008E+00 1.792E-03 -8.591E-05 -5.586E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43702 Average Vxc (hartree)= -0.26320
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43702 0.23329
--- !EnergyTerms
iteration_state : {dtset: 3, timimage: 4, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 5.47135301065472E-01
hartree : 1.92035623492833E-01
xc : -5.71803184541173E-01
Ewald energy : -4.00006923556324E-01
psp_core : 6.17233244879084E-03
local_psp : -9.95166998746121E-01
spherical_terms : -6.25695483245288E-02
total_energy : -1.28420339816105E+00
total_energy_eV : -3.49449516216768E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 3, timimage: 4, image: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.74034428506958E-01
Ewald energy : -4.00006923556324E-01
psp_core : 6.17233244879084E-03
xc_dc : -1.78555391448521E-02
spherical_terms : 1.52118705848664E-03
total_energy_dc : -1.28420337170086E+00
total_energy_dc_eV : -3.49449509016583E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.09171614E-03 sigma(3 2)= -6.70265061E-07
sigma(2 2)= 2.22754713E-03 sigma(3 1)= 4.93759883E-05
sigma(3 3)= 2.22667797E-03 sigma(2 1)= 1.98076860E-05
-Cartesian components of stress tensor (GPa) [Pressure= -5.4389E+01 GPa]
- sigma(1 1)= 3.21193922E+01 sigma(3 2)= -1.97198756E-02
- sigma(2 2)= 6.55366881E+01 sigma(3 1)= 1.45269149E+00
- sigma(3 3)= 6.55111167E+01 sigma(2 1)= 5.82762144E-01
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN) - CELL # 2/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 3, timimage: 4, image: 2, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2865928725474 -1.287E+00 2.496E-04 2.604E-04 1.048E-02 1.118E-01
ETOT 2 -1.2866126348285 -1.976E-05 1.864E-09 1.804E-05 1.835E-03 1.099E-01
ETOT 3 -1.2866130100602 -3.752E-07 3.905E-10 3.413E-06 4.134E-05 1.100E-01
ETOT 4 -1.2866131139171 -1.039E-07 1.038E-10 1.013E-07 2.437E-05 1.100E-01
ETOT 5 -1.2866131205589 -6.642E-09 2.840E-11 1.742E-09 1.818E-06 1.100E-01
ETOT 6 -1.2866131207618 -2.028E-10 2.706E-13 1.556E-10 1.079E-06 1.100E-01
ETOT 7 -1.2866131207794 -1.765E-11 1.801E-14 5.173E-12 8.646E-08 1.100E-01
ETOT 8 -1.2866131207799 -4.834E-13 8.538E-16 4.440E-13 4.766E-08 1.100E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.18909948E-03 sigma(3 2)= 2.17489826E-07
sigma(2 2)= 2.22683014E-03 sigma(3 1)= 1.81228579E-05
sigma(3 3)= 2.22680764E-03 sigma(2 1)= -1.67058693E-05
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 4.766E-08 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 3, timimage: 4, image: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -4.834E-13, res2: 4.440E-13, residm: 8.538E-16, diffor: 4.766E-08, }
etotal : -1.28661312E+00
entropy : 0.00000000E+00
fermie : -4.35482595E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.18909948E-03, -1.67058693E-05, 1.81228579E-05, ]
- [ -1.67058693E-05, 2.22683014E-03, 2.17489826E-07, ]
- [ 1.81228579E-05, 2.17489826E-07, 2.22680764E-03, ]
pressure_GPa: -5.5338E+01
xred :
- [ -4.1745E-03, -2.0994E-03, 1.1833E-04, H]
- [ 2.8736E-01, 1.0454E-03, -3.2919E-03, H]
cartesian_forces: # hartree/bohr
- [ -1.09997268E-01, -1.16927180E-03, 1.26754263E-03, ]
- [ 1.09997268E-01, 1.16927180E-03, -1.26754263E-03, ]
force_length_stats: {min: 1.10010785E-01, max: 1.10010785E-01, mean: 1.10010785E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.30439644
2 0.89924 0.31714704
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010515363299303
Compensation charge over fine fft grid = 0.010504901277429
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03755
Atom # 2
-0.03755
Augmentation waves occupancies Rhoij:
Atom # 1
1.03857
Atom # 2
1.03856
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 79.224E-17; max= 85.377E-17
reduced coordinates (array xred) for 2 atoms
-0.004174536234 -0.002099365961 0.000118328149
0.287364236694 0.001045369235 -0.003291897141
rms dE/dt= 3.1757E-01; max dE/dt= 5.4980E-01; dE/dt below (all hartree)
1 0.549795535549 0.005852670961 -0.006316035178
2 -0.550177142722 -0.005840047015 0.006359391161
cartesian coordinates (angstrom) at end:
1 -0.01104534715654 -0.00555468309564 0.00031308279742
2 0.76033302311129 0.00276592786877 -0.00870998470119
cartesian forces (hartree/bohr) at end:
1 -0.10999726782714 -0.00116927179759 0.00126754263381
2 0.10999726782714 0.00116927179759 -0.00126754263381
frms,max,avg= 6.3514756E-02 1.0999727E-01 3.816E-05 -1.262E-06 -4.336E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -5.65628645717920 -0.06012636826474 0.06517965741457
2 5.65628645717920 0.06012636826474 -0.06517965741457
frms,max,avg= 3.2660598E+00 5.6562865E+00 1.962E-03 -6.491E-05 -2.229E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43548 Average Vxc (hartree)= -0.26368
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43548 0.23605
--- !EnergyTerms
iteration_state : {dtset: 3, timimage: 4, image: 2, }
comment : Components of total free energy in Hartree
kinetic : 5.37676320199314E-01
hartree : 1.88009743872564E-01
xc : -5.69603957955542E-01
Ewald energy : -4.08786423960854E-01
psp_core : 6.17233244879084E-03
local_psp : -9.78613892115436E-01
spherical_terms : -6.14672869781315E-02
total_energy : -1.28661316448930E+00
total_energy_eV : -3.50105246982475E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 3, timimage: 4, image: 2, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.70965190942919E-01
Ewald energy : -4.08786423960854E-01
psp_core : 6.17233244879084E-03
xc_dc : -1.45257809784662E-02
spherical_terms : 1.49194265352481E-03
total_energy_dc : -1.28661312077992E+00
total_energy_dc_eV : -3.50105235088551E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.18909948E-03 sigma(3 2)= 2.17489826E-07
sigma(2 2)= 2.22683014E-03 sigma(3 1)= 1.81228579E-05
sigma(3 3)= 2.22680764E-03 sigma(2 1)= -1.67058693E-05
-Cartesian components of stress tensor (GPa) [Pressure= -5.5338E+01 GPa]
- sigma(1 1)= 3.49845086E+01 sigma(3 2)= 6.39877051E-03
- sigma(2 2)= 6.55155936E+01 sigma(3 1)= 5.33192797E-01
- sigma(3 3)= 6.55149318E+01 sigma(2 1)= -4.91503561E-01
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN) - CELL # 3/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 3, timimage: 4, image: 3, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2890562944410 -1.289E+00 2.671E-04 4.610E-04 1.593E-02 1.035E-01
ETOT 2 -1.2890798418977 -2.355E-05 2.847E-09 2.730E-05 1.837E-03 1.016E-01
ETOT 3 -1.2890807816245 -9.397E-07 4.732E-10 3.964E-06 4.590E-05 1.017E-01
ETOT 4 -1.2890809464542 -1.648E-07 2.028E-10 1.567E-07 1.420E-05 1.017E-01
ETOT 5 -1.2890809576515 -1.120E-08 2.194E-11 2.731E-09 5.226E-06 1.017E-01
ETOT 6 -1.2890809579700 -3.185E-10 1.626E-13 2.499E-10 9.627E-07 1.017E-01
ETOT 7 -1.2890809580003 -3.029E-11 1.281E-14 1.063E-11 4.033E-08 1.017E-01
ETOT 8 -1.2890809580013 -1.057E-12 1.257E-16 1.006E-12 2.253E-08 1.017E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.29307402E-03 sigma(3 2)= 9.18052335E-08
sigma(2 2)= 2.22636172E-03 sigma(3 1)= 2.13996052E-05
sigma(3 3)= 2.22615338E-03 sigma(2 1)= -5.62028122E-06
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 2.253E-08 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 3, timimage: 4, image: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -1.057E-12, res2: 1.006E-12, residm: 1.257E-16, diffor: 2.253E-08, }
etotal : -1.28908096E+00
entropy : 0.00000000E+00
fermie : -4.33820656E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.29307402E-03, -5.62028122E-06, 2.13996052E-05, ]
- [ -5.62028122E-06, 2.22636172E-03, 9.18052335E-08, ]
- [ 2.13996052E-05, 9.18052335E-08, 2.22615338E-03, ]
pressure_GPa: -5.6347E+01
xred :
- [ -4.9451E-03, -6.8025E-04, -2.7543E-03, H]
- [ 2.9126E-01, 4.6510E-04, -7.1073E-03, H]
cartesian_forces: # hartree/bohr
- [ -1.01686661E-01, -3.86935807E-04, 1.46879420E-03, ]
- [ 1.01686661E-01, 3.86935807E-04, -1.46879420E-03, ]
force_length_stats: {min: 1.01698004E-01, max: 1.01698004E-01, mean: 1.01698004E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.29950853
2 0.89924 0.30100811
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010319586202918
Compensation charge over fine fft grid = 0.010310667989815
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03753
Atom # 2
-0.03753
Augmentation waves occupancies Rhoij:
Atom # 1
1.01924
Atom # 2
1.01923
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 78.303E-18; max= 12.570E-17
reduced coordinates (array xred) for 2 atoms
-0.004945081816 -0.000680250288 -0.002754270242
0.291259969510 0.000465098860 -0.007107318648
rms dE/dt= 2.9358E-01; max dE/dt= 5.0825E-01; dE/dt below (all hartree)
1 0.508250612909 0.001937246021 -0.007289555674
2 -0.508615995093 -0.001932112052 0.007398386330
cartesian coordinates (angstrom) at end:
1 -0.01308412295749 -0.00179986474256 -0.00728748519258
2 0.77064068819646 0.00123059858357 -0.01880515521460
cartesian forces (hartree/bohr) at end:
1 -0.10168666080025 -0.00038693580733 0.00146879420043
2 0.10168666080025 0.00038693580733 -0.00146879420043
frms,max,avg= 5.8715370E-02 1.0168666E-01 3.654E-05 -5.134E-07 -1.088E-05 h/b
cartesian forces (eV/Angstrom) at end:
1 -5.22893789747655 -0.01989703753570 0.07552842819086
2 5.22893789747655 0.01989703753570 -0.07552842819086
frms,max,avg= 3.0192655E+00 5.2289379E+00 1.879E-03 -2.640E-05 -5.596E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43382 Average Vxc (hartree)= -0.26419
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43382 0.23909
--- !EnergyTerms
iteration_state : {dtset: 3, timimage: 4, image: 3, }
comment : Components of total free energy in Hartree
kinetic : 5.27502687872713E-01
hartree : 1.83675174698010E-01
xc : -5.67229241907310E-01
Ewald energy : -4.18130000492449E-01
psp_core : 6.17233244879084E-03
local_psp : -9.60776549397174E-01
spherical_terms : -6.02953912336147E-02
total_energy : -1.28908098801104E+00
total_energy_eV : -3.50776775913963E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 3, timimage: 4, image: 3, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.67641312792240E-01
Ewald energy : -4.18130000492449E-01
psp_core : 6.17233244879084E-03
xc_dc : -1.09427938908196E-02
spherical_terms : 1.46081672536905E-03
total_energy_dc : -1.28908095800135E+00
total_energy_dc_eV : -3.50776767747913E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.29307402E-03 sigma(3 2)= 9.18052335E-08
sigma(2 2)= 2.22636172E-03 sigma(3 1)= 2.13996052E-05
sigma(3 3)= 2.22615338E-03 sigma(2 1)= -5.62028122E-06
-Cartesian components of stress tensor (GPa) [Pressure= -5.6347E+01 GPa]
- sigma(1 1)= 3.80435448E+01 sigma(3 2)= 2.70100277E-03
- sigma(2 2)= 6.55018124E+01 sigma(3 1)= 6.29598017E-01
- sigma(3 3)= 6.54956825E+01 sigma(2 1)= -1.65354354E-01
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN) - CELL # 4/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 3, timimage: 4, image: 4, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2889698294982 -1.289E+00 1.980E-04 4.426E-04 1.586E-02 1.037E-01
ETOT 2 -1.2889932458341 -2.342E-05 1.822E-09 2.651E-05 1.839E-03 1.019E-01
ETOT 3 -1.2889943363855 -1.091E-06 2.141E-10 3.772E-06 4.967E-05 1.019E-01
ETOT 4 -1.2889945158301 -1.794E-07 1.202E-10 1.510E-07 1.664E-05 1.019E-01
ETOT 5 -1.2889945268157 -1.099E-08 1.903E-11 2.858E-09 4.800E-06 1.019E-01
ETOT 6 -1.2889945271405 -3.249E-10 1.820E-13 2.580E-10 1.005E-06 1.019E-01
ETOT 7 -1.2889945271701 -2.960E-11 1.045E-14 1.151E-11 2.754E-08 1.019E-01
ETOT 8 -1.2889945271712 -1.143E-12 6.660E-17 1.091E-12 2.621E-08 1.019E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.29011519E-03 sigma(3 2)= -7.14583399E-07
sigma(2 2)= 2.22596879E-03 sigma(3 1)= 3.11496659E-05
sigma(3 3)= 2.22591956E-03 sigma(2 1)= 2.92442355E-05
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 2.621E-08 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 3, timimage: 4, image: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -1.143E-12, res2: 1.091E-12, residm: 6.660E-17, diffor: 2.621E-08, }
etotal : -1.28899453E+00
entropy : 0.00000000E+00
fermie : -4.33874171E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.29011519E-03, 2.92442355E-05, 3.11496659E-05, ]
- [ 2.92442355E-05, 2.22596879E-03, -7.14583399E-07, ]
- [ 3.11496659E-05, -7.14583399E-07, 2.22591956E-03, ]
pressure_GPa: -5.6312E+01
xred :
- [ -4.6969E-03, 2.9635E-03, 2.0251E-04, H]
- [ 2.9125E-01, -2.9788E-03, -6.1231E-03, H]
cartesian_forces: # hartree/bohr
- [ -1.01944026E-01, 2.01395961E-03, 2.14287004E-03, ]
- [ 1.01944026E-01, -2.01395961E-03, -2.14287004E-03, ]
force_length_stats: {min: 1.01986433E-01, max: 1.01986433E-01, mean: 1.01986433E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.29958106
2 0.89924 0.30281536
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010326432498849
Compensation charge over fine fft grid = 0.010317465334489
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03753
Atom # 2
-0.03753
Augmentation waves occupancies Rhoij:
Atom # 1
1.01991
Atom # 2
1.01991
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 44.735E-18; max= 66.603E-18
reduced coordinates (array xred) for 2 atoms
-0.004696851510 0.002963528589 0.000202505666
0.291247191793 -0.002978827802 -0.006123051999
rms dE/dt= 2.9441E-01; max dE/dt= 5.0953E-01; dE/dt below (all hartree)
1 0.509534979202 -0.010075928696 -0.010685020852
2 -0.509905285614 0.010063667442 0.010743679578
cartesian coordinates (angstrom) at end:
1 -0.01242733385551 0.00784115893196 0.00053580691520
2 0.77060687981343 -0.00788163890667 -0.01620089782566
cartesian forces (hartree/bohr) at end:
1 -0.10194402648161 0.00201395961381 0.00214287004299
2 0.10194402648161 -0.00201395961381 -0.00214287004299
frms,max,avg= 5.8881894E-02 1.0194403E-01 3.703E-05 1.226E-06 -5.866E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -5.24217217180696 0.10356195852814 0.11019079876311
2 5.24217217180696 -0.10356195852814 -0.11019079876311
frms,max,avg= 3.0278285E+00 5.2421722E+00 1.904E-03 6.305E-05 -3.016E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43387 Average Vxc (hartree)= -0.26418
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43387 0.23898
--- !EnergyTerms
iteration_state : {dtset: 3, timimage: 4, image: 4, }
comment : Components of total free energy in Hartree
kinetic : 5.27856176658798E-01
hartree : 1.83822605597237E-01
xc : -5.67310380941396E-01
Ewald energy : -4.17815891650630E-01
psp_core : 6.17233244879084E-03
local_psp : -9.61383029936631E-01
spherical_terms : -6.03363623533056E-02
total_energy : -1.28899455017714E+00
total_energy_eV : -3.50753254983181E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 3, timimage: 4, image: 4, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.67748341828858E-01
Ewald energy : -4.17815891650630E-01
psp_core : 6.17233244879084E-03
xc_dc : -1.10645316289941E-02
spherical_terms : 1.46190548844233E-03
total_energy_dc : -1.28899452717125E+00
total_energy_dc_eV : -3.50753248722961E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.29011519E-03 sigma(3 2)= -7.14583399E-07
sigma(2 2)= 2.22596879E-03 sigma(3 1)= 3.11496659E-05
sigma(3 3)= 2.22591956E-03 sigma(2 1)= 2.92442355E-05
-Cartesian components of stress tensor (GPa) [Pressure= -5.6312E+01 GPa]
- sigma(1 1)= 3.79564928E+01 sigma(3 2)= -2.10237659E-02
- sigma(2 2)= 6.54902519E+01 sigma(3 1)= 9.16454656E-01
- sigma(3 3)= 6.54888034E+01 sigma(2 1)= 8.60394969E-01
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN) - CELL # 5/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 3, timimage: 4, image: 5, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2908025289052 -1.291E+00 1.560E-04 5.596E-04 1.982E-02 9.742E-02
ETOT 2 -1.2908327124175 -3.018E-05 1.512E-09 4.134E-05 1.811E-03 9.561E-02
ETOT 3 -1.2908346933323 -1.981E-06 3.111E-10 4.685E-06 6.385E-05 9.567E-02
ETOT 4 -1.2908349435581 -2.502E-07 1.530E-10 2.081E-07 2.045E-05 9.569E-02
ETOT 5 -1.2908349593472 -1.579E-08 1.748E-11 4.456E-09 4.980E-06 9.568E-02
ETOT 6 -1.2908349598357 -4.886E-10 1.916E-13 3.786E-10 1.032E-06 9.568E-02
ETOT 7 -1.2908349598765 -4.078E-11 5.496E-15 2.145E-11 2.616E-08 9.568E-02
ETOT 8 -1.2908349598787 -2.156E-12 7.871E-17 1.887E-12 2.524E-08 9.568E-02
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.37195600E-03 sigma(3 2)= -2.10541276E-06
sigma(2 2)= 2.22458851E-03 sigma(3 1)= 4.47690975E-05
sigma(3 3)= 2.22514356E-03 sigma(2 1)= 5.68358737E-05
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 2.524E-08 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 3, timimage: 4, image: 5, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -2.156E-12, res2: 1.887E-12, residm: 7.871E-17, diffor: 2.524E-08, }
etotal : -1.29083496E+00
entropy : 0.00000000E+00
fermie : -4.32555550E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.37195600E-03, 5.68358737E-05, 4.47690975E-05, ]
- [ 5.68358737E-05, 2.22458851E-03, -2.10541276E-06, ]
- [ 4.47690975E-05, -2.10541276E-06, 2.22514356E-03, ]
pressure_GPa: -5.7093E+01
xred :
- [ -7.1660E-03, 6.7268E-03, 3.6003E-03, H]
- [ 2.9222E-01, -5.5917E-03, -6.1019E-03, H]
cartesian_forces: # hartree/bohr
- [ -9.56810797E-02, 3.86865380E-03, 3.04545393E-03, ]
- [ 9.56810797E-02, -3.86865380E-03, -3.04545393E-03, ]
force_length_stats: {min: 9.58076734E-02, max: 9.58076734E-02, mean: 9.58076734E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.29918197
2 0.89924 0.29777979
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010174998279925
Compensation charge over fine fft grid = 0.010166848607562
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03752
Atom # 2
-0.03752
Augmentation waves occupancies Rhoij:
Atom # 1
1.00495
Atom # 2
1.00495
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 41.922E-18; max= 78.709E-18
reduced coordinates (array xred) for 2 atoms
-0.007165993992 0.006726789197 0.003600270424
0.292223468411 -0.005591677303 -0.006101899884
rms dE/dt= 2.7657E-01; max dE/dt= 4.7825E-01; dE/dt below (all hartree)
1 0.478246925254 -0.019364663135 -0.015223639686
2 -0.478563871411 0.019321874818 0.015230899655
cartesian coordinates (angstrom) at end:
1 -0.01896040348648 0.01779831764999 0.00952590526451
2 0.77318999649143 -0.01479494093192 -0.01614493173821
cartesian forces (hartree/bohr) at end:
1 -0.09568107966647 0.00386865379527 0.00304545393410
2 0.09568107966647 -0.00386865379527 -0.00304545393410
frms,max,avg= 5.5314586E-02 9.5681080E-02 3.169E-05 4.279E-06 -7.260E-07 h/b
cartesian forces (eV/Angstrom) at end:
1 -4.92011852490945 0.19893415992933 0.15660352464854
2 4.92011852490945 -0.19893415992933 -0.15660352464854
frms,max,avg= 2.8443901E+00 4.9201185E+00 1.630E-03 2.200E-04 -3.733E-05 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43256 Average Vxc (hartree)= -0.26459
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43256 0.24141
--- !EnergyTerms
iteration_state : {dtset: 3, timimage: 4, image: 5, }
comment : Components of total free energy in Hartree
kinetic : 5.19896479289704E-01
hartree : 1.80418658604269E-01
xc : -5.65442214044882E-01
Ewald energy : -4.25082258485615E-01
psp_core : 6.17233244879084E-03
local_psp : -9.47367652942380E-01
spherical_terms : -5.94302856646724E-02
total_energy : -1.29083494079479E+00
total_energy_eV : -3.51254050738673E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 3, timimage: 4, image: 5, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.65111100998349E-01
Ewald energy : -4.25082258485615E-01
psp_core : 6.17233244879084E-03
xc_dc : -8.25175145362167E-03
spherical_terms : 1.43781861012304E-03
total_energy_dc : -1.29083495987867E+00
total_energy_dc_eV : -3.51254055931662E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.37195600E-03 sigma(3 2)= -2.10541276E-06
sigma(2 2)= 2.22458851E-03 sigma(3 1)= 4.47690975E-05
sigma(3 3)= 2.22514356E-03 sigma(2 1)= 5.68358737E-05
-Cartesian components of stress tensor (GPa) [Pressure= -5.7093E+01 GPa]
- sigma(1 1)= 4.03643322E+01 sigma(3 2)= -6.19433717E-02
- sigma(2 2)= 6.54496427E+01 sigma(3 1)= 1.31715210E+00
- sigma(3 3)= 6.54659726E+01 sigma(2 1)= 1.67216885E+00
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN) - CELL # 6/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 3, timimage: 4, image: 6, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2849039006066 -1.285E+00 1.496E-04 1.722E-04 7.330E-03 1.172E-01
ETOT 2 -1.2849265406309 -2.264E-05 8.418E-10 2.530E-05 1.712E-03 1.155E-01
ETOT 3 -1.2849273426941 -8.021E-07 5.510E-09 4.335E-06 5.757E-05 1.155E-01
ETOT 4 -1.2849275312926 -1.886E-07 1.737E-09 7.866E-08 5.232E-05 1.156E-01
ETOT 5 -1.2849275366309 -5.338E-09 5.203E-11 3.230E-09 4.309E-06 1.156E-01
ETOT 6 -1.2849275369099 -2.790E-10 2.013E-12 2.937E-10 1.771E-06 1.156E-01
ETOT 7 -1.2849275369367 -2.679E-11 3.945E-14 1.834E-11 2.710E-07 1.156E-01
ETOT 8 -1.2849275369384 -1.705E-12 3.585E-15 1.056E-12 6.028E-08 1.156E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.12224097E-03 sigma(3 2)= -1.46665366E-06
sigma(2 2)= 2.22687686E-03 sigma(3 1)= 6.31505957E-05
sigma(3 3)= 2.22565657E-03 sigma(2 1)= 3.32977016E-05
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 6.028E-08 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 3, timimage: 4, image: 6, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -1.705E-12, res2: 1.056E-12, residm: 3.585E-15, diffor: 6.028E-08, }
etotal : -1.28492754E+00
entropy : 0.00000000E+00
fermie : -4.36553655E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.12224097E-03, 3.32977016E-05, 6.31505957E-05, ]
- [ 3.32977016E-05, 2.22687686E-03, -1.46665366E-06, ]
- [ 6.31505957E-05, -1.46665366E-06, 2.22565657E-03, ]
pressure_GPa: -5.4672E+01
xred :
- [ -2.9415E-03, 2.1465E-03, 1.2004E-03, H]
- [ 2.8537E-01, -3.8170E-03, -1.0101E-02, H]
cartesian_forces: # hartree/bohr
- [ -1.15582215E-01, 2.35495447E-03, 4.46304775E-03, ]
- [ 1.15582215E-01, -2.35495447E-03, -4.46304775E-03, ]
force_length_stats: {min: 1.15692321E-01, max: 1.15692321E-01, mean: 1.15692321E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.30693500
2 0.89924 0.31632333
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010644571818639
Compensation charge over fine fft grid = 0.010634537347664
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03757
Atom # 2
-0.03756
Augmentation waves occupancies Rhoij:
Atom # 1
1.05134
Atom # 2
1.05132
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 25.867E-16; max= 35.854E-16
reduced coordinates (array xred) for 2 atoms
-0.002941535371 0.002146491530 0.001200385499
0.285366567066 -0.003816950731 -0.010101048432
rms dE/dt= 3.3397E-01; max dE/dt= 5.7776E-01; dE/dt below (all hartree)
1 0.577758429120 -0.011765329318 -0.022259645315
2 -0.578063723239 0.011784215379 0.022370832206
cartesian coordinates (angstrom) at end:
1 -0.00778296738196 0.00567937197932 0.00317608323696
2 0.75504741692577 -0.01009921666686 -0.02672622306620
cartesian forces (hartree/bohr) at end:
1 -0.11558221523593 0.00235495446975 0.00446304775210
2 0.11558221523593 -0.00235495446975 -0.00446304775210
frms,max,avg= 6.6794993E-02 1.1558222E-01 3.053E-05 -1.889E-06 -1.112E-05 h/b
cartesian forces (eV/Angstrom) at end:
1 -5.94347597575944 0.12109661755817 0.22949912353827
2 5.94347597575944 -0.12109661755817 -0.22949912353827
frms,max,avg= 3.4347363E+00 5.9434760E+00 1.570E-03 -9.712E-05 -5.717E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43655 Average Vxc (hartree)= -0.26334
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43655 0.23410
--- !EnergyTerms
iteration_state : {dtset: 3, timimage: 4, image: 6, }
comment : Components of total free energy in Hartree
kinetic : 5.44319977900078E-01
hartree : 1.90832495110695E-01
xc : -5.71146849203749E-01
Ewald energy : -4.02644891465425E-01
psp_core : 6.17233244879084E-03
local_psp : -9.90219620127353E-01
spherical_terms : -6.22410300955367E-02
total_energy : -1.28492758543250E+00
total_energy_eV : -3.49646577595067E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 3, timimage: 4, image: 6, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.73107309391510E-01
Ewald energy : -4.02644891465425E-01
psp_core : 6.17233244879084E-03
xc_dc : -1.68601429893057E-02
spherical_terms : 1.51247445908681E-03
total_energy_dc : -1.28492753693836E+00
total_energy_dc_eV : -3.49646564399141E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.12224097E-03 sigma(3 2)= -1.46665366E-06
sigma(2 2)= 2.22687686E-03 sigma(3 1)= 6.31505957E-05
sigma(3 3)= 2.22565657E-03 sigma(2 1)= 3.32977016E-05
-Cartesian components of stress tensor (GPa) [Pressure= -5.4672E+01 GPa]
- sigma(1 1)= 3.30174638E+01 sigma(3 2)= -4.31504332E-02
- sigma(2 2)= 6.55169681E+01 sigma(3 1)= 1.85795436E+00
- sigma(3 3)= 6.54810660E+01 sigma(2 1)= 9.79652037E-01
------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN):
Moving images of the cell...
At PIMD time step 4, the temperature is 704.22481 K
Energy:
Internal energy (PRIMITIVE estimator) = -1.270377257 Ha
Internal energy (VIRIAL estimator) = -1.284532498 Ha
Stress tensor from PRIMITIVE estimator (Ha/Bohr^3):
0.001135358 0.000019413 0.000038009
0.000019413 0.002135351 -0.000000689
0.000038009 -0.000000689 0.002135037
Pressure (primitive estimator) = -53.014174895 GPa
Center of mass, in cartes. coordinates :
0.7114359688 -0.0011547497 -0.0154929442
Center of mass, in reduced coordinates :
0.1422871938 -0.0002309499 -0.0030985888
Atomic positions:
xred
-0.0016450907 0.0012605159 0.0009122171
0.2855539812 -0.0022121205 -0.0077372866
xred_2img
-0.0041745362 -0.0020993660 0.0001183281
0.2873642367 0.0010453692 -0.0032918971
xred_3img
-0.0049450818 -0.0006802503 -0.0027542702
0.2912599695 0.0004650989 -0.0071073186
xred_4img
-0.0046968515 0.0029635286 0.0002025057
0.2912471918 -0.0029788278 -0.0061230520
xred_5img
-0.0071659940 0.0067267892 0.0036002704
0.2922234684 -0.0055916773 -0.0061018999
xred_6img
-0.0029415354 0.0021464915 0.0012003855
0.2853665671 -0.0038169507 -0.0101010484
Velocities:
vel
-0.0010096683 0.0004915767 0.0002811158
0.0011043381 -0.0006618275 -0.0025538476
vel_2img
-0.0003387397 -0.0007724592 0.0002975595
-0.0003280919 0.0006181346 0.0014253935
vel_3img
-0.0004808163 -0.0010410431 -0.0010584240
0.0007304774 0.0010070136 -0.0001758632
vel_4img
0.0003070390 -0.0008120578 -0.0009312521
0.0003664755 0.0006025503 0.0001471083
vel_5img
-0.0016286700 0.0015686093 0.0009010610
0.0024811827 -0.0006633646 0.0011468993
vel_6img
-0.0006022685 0.0003682805 0.0001882423
0.0001587229 -0.0005928055 -0.0007175447
================================================================================
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN) - TIME STEP 5
================================================================================
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN) - CELL # 1/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 3, timimage: 5, image: 1, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2856395030504 -1.286E+00 1.673E-04 1.577E-04 7.222E-03 1.148E-01
ETOT 2 -1.2856599580076 -2.045E-05 1.063E-09 1.895E-05 1.753E-03 1.130E-01
ETOT 3 -1.2856604697117 -5.117E-07 3.546E-09 3.768E-06 4.892E-05 1.131E-01
ETOT 4 -1.2856606170808 -1.474E-07 1.380E-09 6.654E-08 4.572E-05 1.131E-01
ETOT 5 -1.2856606215469 -4.466E-09 4.342E-11 2.576E-09 3.781E-06 1.131E-01
ETOT 6 -1.2856606217725 -2.256E-10 1.925E-12 2.016E-10 1.602E-06 1.131E-01
ETOT 7 -1.2856606217922 -1.969E-11 2.026E-14 1.491E-11 2.276E-07 1.131E-01
ETOT 8 -1.2856606217934 -1.190E-12 5.783E-15 5.680E-13 6.943E-08 1.131E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.15187555E-03 sigma(3 2)= -1.11909447E-06
sigma(2 2)= 2.22682353E-03 sigma(3 1)= 6.26790940E-05
sigma(3 3)= 2.22541760E-03 sigma(2 1)= 2.51854607E-05
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 6.943E-08 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 3, timimage: 5, image: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -1.190E-12, res2: 5.680E-13, residm: 5.783E-15, diffor: 6.943E-08, }
etotal : -1.28566062E+00
entropy : 0.00000000E+00
fermie : -4.36087125E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.15187555E-03, 2.51854607E-05, 6.26790940E-05, ]
- [ 2.51854607E-05, 2.22682353E-03, -1.11909447E-06, ]
- [ 6.26790940E-05, -1.11909447E-06, 2.22541760E-03, ]
pressure_GPa: -5.4960E+01
xred :
- [ -2.8495E-03, 1.7409E-03, 1.1902E-03, H]
- [ 2.8676E-01, -2.8680E-03, -1.0273E-02, H]
cartesian_forces: # hartree/bohr
- [ -1.13115306E-01, 1.77272420E-03, 4.40853481E-03, ]
- [ 1.13115306E-01, -1.77272420E-03, -4.40853481E-03, ]
force_length_stats: {min: 1.13215061E-01, max: 1.13215061E-01, mean: 1.13215061E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.30530479
2 0.89924 0.31356501
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010588682694121
Compensation charge over fine fft grid = 0.010578934550146
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03756
Atom # 2
-0.03756
Augmentation waves occupancies Rhoij:
Atom # 1
1.04582
Atom # 2
1.04580
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 52.467E-16; max= 57.832E-16
reduced coordinates (array xred) for 2 atoms
-0.002849502823 0.001740875232 0.001190208320
0.286758556848 -0.002868049782 -0.010272936024
rms dE/dt= 3.2682E-01; max dE/dt= 5.6542E-01; dE/dt below (all hartree)
1 0.565415283995 -0.008858224574 -0.021992031410
2 -0.565737774172 0.008869017397 0.022093316685
cartesian coordinates (angstrom) at end:
1 -0.00753945974993 0.00460615747862 0.00314915558247
2 0.75873046326151 -0.00758853288773 -0.02718101804482
cartesian forces (hartree/bohr) at end:
1 -0.11311530581670 0.00177272419712 0.00440853480942
2 0.11311530581670 -0.00177272419712 -0.00440853480942
frms,max,avg= 6.5364746E-02 1.1311531E-01 3.225E-05 -1.079E-06 -1.013E-05 h/b
cartesian forces (eV/Angstrom) at end:
1 -5.81662240371420 0.09115713568647 0.22669595555504
2 5.81662240371420 -0.09115713568647 -0.22669595555504
frms,max,avg= 3.3611901E+00 5.8166224E+00 1.658E-03 -5.550E-05 -5.208E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43609 Average Vxc (hartree)= -0.26349
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43609 0.23494
--- !EnergyTerms
iteration_state : {dtset: 3, timimage: 5, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 5.41448429114037E-01
hartree : 1.89610095808404E-01
xc : -5.70479044795322E-01
Ewald energy : -4.05313176702421E-01
psp_core : 6.17233244879084E-03
local_psp : -9.85193023381188E-01
spherical_terms : -6.19063168686512E-02
total_energy : -1.28566070437635E+00
total_energy_eV : -3.49846069405029E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 3, timimage: 5, image: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.72174249757944E-01
Ewald energy : -4.05313176702421E-01
psp_core : 6.17233244879084E-03
xc_dc : -1.58491223347187E-02
spherical_terms : 1.50359455287405E-03
total_energy_dc : -1.28566062179342E+00
total_energy_dc_eV : -3.49846046933070E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.15187555E-03 sigma(3 2)= -1.11909447E-06
sigma(2 2)= 2.22682353E-03 sigma(3 1)= 6.26790940E-05
sigma(3 3)= 2.22541760E-03 sigma(2 1)= 2.51854607E-05
-Cartesian components of stress tensor (GPa) [Pressure= -5.4960E+01 GPa]
- sigma(1 1)= 3.38893431E+01 sigma(3 2)= -3.29248904E-02
- sigma(2 2)= 6.55153991E+01 sigma(3 1)= 1.84408230E+00
- sigma(3 3)= 6.54740352E+01 sigma(2 1)= 7.40981712E-01
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN) - CELL # 2/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 3, timimage: 5, image: 2, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2889021231650 -1.289E+00 2.866E-04 3.454E-04 1.282E-02 1.040E-01
ETOT 2 -1.2889230268224 -2.090E-05 3.038E-09 2.266E-05 1.828E-03 1.022E-01
ETOT 3 -1.2889234862759 -4.595E-07 2.002E-10 3.848E-06 3.961E-05 1.022E-01
ETOT 4 -1.2889235959064 -1.096E-07 1.224E-10 1.361E-07 1.731E-05 1.022E-01
ETOT 5 -1.2889236046690 -8.763E-09 2.618E-11 1.981E-09 3.975E-06 1.022E-01
ETOT 6 -1.2889236049000 -2.310E-10 2.023E-13 1.837E-10 1.043E-06 1.022E-01
ETOT 7 -1.2889236049216 -2.163E-11 2.264E-14 6.105E-12 2.537E-08 1.022E-01
ETOT 8 -1.2889236049222 -5.900E-13 1.444E-16 5.981E-13 3.080E-08 1.022E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.28663111E-03 sigma(3 2)= 3.49258920E-07
sigma(2 2)= 2.22622731E-03 sigma(3 1)= 2.18734988E-05
sigma(3 3)= 2.22619934E-03 sigma(2 1)= -2.04810468E-05
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 3.080E-08 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 3, timimage: 5, image: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -5.900E-13, res2: 5.981E-13, residm: 1.444E-16, diffor: 3.080E-08, }
etotal : -1.28892360E+00
entropy : 0.00000000E+00
fermie : -4.33926946E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.28663111E-03, -2.04810468E-05, 2.18734988E-05, ]
- [ -2.04810468E-05, 2.22622731E-03, 3.49258920E-07, ]
- [ 2.18734988E-05, 3.49258920E-07, 2.22619934E-03, ]
pressure_GPa: -5.6283E+01
xred :
- [ -6.4116E-03, -2.7135E-03, 1.0754E-04, H]
- [ 2.8946E-01, 1.4375E-03, -4.3241E-03, H]
cartesian_forces: # hartree/bohr
- [ -1.02206913E-01, -1.41148104E-03, 1.50623058E-03, ]
- [ 1.02206913E-01, 1.41148104E-03, -1.50623058E-03, ]
force_length_stats: {min: 1.02227756E-01, max: 1.02227756E-01, mean: 1.02227756E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.30117364
2 0.89924 0.30311147
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010332201127626
Compensation charge over fine fft grid = 0.010322711001381
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03753
Atom # 2
-0.03753
Augmentation waves occupancies Rhoij:
Atom # 1
1.02048
Atom # 2
1.02048
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 77.015E-18; max= 14.442E-17
reduced coordinates (array xred) for 2 atoms
-0.006411635361 -0.002713457492 0.000107540427
0.289458679753 0.001437545241 -0.004324050139
rms dE/dt= 2.9511E-01; max dE/dt= 5.1086E-01; dE/dt below (all hartree)
1 0.510860972387 0.007068195897 -0.007507450620
2 -0.511208157538 -0.007046614514 0.007554855194
cartesian coordinates (angstrom) at end:
1 -0.01696445651546 -0.00717949930604 0.00028453971580
2 0.76587468076830 0.00380358088864 -0.01144094391300
cartesian forces (hartree/bohr) at end:
1 -0.10220691299250 -0.00141148104114 0.00150623058133
2 0.10220691299250 0.00141148104114 -0.00150623058133
frms,max,avg= 5.9021222E-02 1.0220691E-01 3.472E-05 -2.158E-06 -4.740E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -5.25569033858268 -0.07258126729196 0.07745348413506
2 5.25569033858268 0.07258126729196 -0.07745348413506
frms,max,avg= 3.0349930E+00 5.2556903E+00 1.785E-03 -1.110E-04 -2.438E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43393 Average Vxc (hartree)= -0.26416
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43393 0.23889
--- !EnergyTerms
iteration_state : {dtset: 3, timimage: 5, image: 2, }
comment : Components of total free energy in Hartree
kinetic : 5.28160365854505E-01
hartree : 1.83953858060767E-01
xc : -5.67382560955333E-01
Ewald energy : -4.17531918062968E-01
psp_core : 6.17233244879084E-03
local_psp : -9.61924844012951E-01
spherical_terms : -6.03708848190033E-02
total_energy : -1.28892365148619E+00
total_energy_eV : -3.50733962468236E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 3, timimage: 5, image: 2, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.67853891560063E-01
Ewald energy : -4.17531918062968E-01
psp_core : 6.17233244879084E-03
xc_dc : -1.11729506031685E-02
spherical_terms : 1.46282285517760E-03
total_energy_dc : -1.28892360492223E+00
total_energy_dc_eV : -3.50733949797538E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.28663111E-03 sigma(3 2)= 3.49258920E-07
sigma(2 2)= 2.22622731E-03 sigma(3 1)= 2.18734988E-05
sigma(3 3)= 2.22619934E-03 sigma(2 1)= -2.04810468E-05
-Cartesian components of stress tensor (GPa) [Pressure= -5.6283E+01 GPa]
- sigma(1 1)= 3.78539878E+01 sigma(3 2)= 1.02755505E-02
- sigma(2 2)= 6.54978578E+01 sigma(3 1)= 6.43540445E-01
- sigma(3 3)= 6.54970350E+01 sigma(2 1)= -6.02573099E-01
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN) - CELL # 3/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 3, timimage: 5, image: 3, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2920530059639 -1.292E+00 3.134E-04 5.754E-04 1.776E-02 9.339E-02
ETOT 2 -1.2920789130477 -2.591E-05 5.611E-09 3.567E-05 1.810E-03 9.158E-02
ETOT 3 -1.2920799763161 -1.063E-06 1.992E-09 4.726E-06 4.549E-05 9.163E-02
ETOT 4 -1.2920801474898 -1.712E-07 5.537E-10 2.092E-07 8.214E-06 9.164E-02
ETOT 5 -1.2920801616450 -1.416E-08 2.291E-11 3.094E-09 6.469E-06 9.163E-02
ETOT 6 -1.2920801619989 -3.540E-10 1.919E-13 3.037E-10 7.430E-07 9.163E-02
ETOT 7 -1.2920801620355 -3.650E-11 8.922E-15 1.348E-11 7.018E-08 9.163E-02
ETOT 8 -1.2920801620367 -1.296E-12 9.320E-17 1.321E-12 1.585E-08 9.163E-02
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.42449652E-03 sigma(3 2)= 1.39183759E-07
sigma(2 2)= 2.22620638E-03 sigma(3 1)= 2.58449426E-05
sigma(3 3)= 2.22594480E-03 sigma(2 1)= -6.58994956E-06
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 1.585E-08 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 3, timimage: 5, image: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -1.296E-12, res2: 1.321E-12, residm: 9.320E-17, diffor: 1.585E-08, }
etotal : -1.29208016E+00
entropy : 0.00000000E+00
fermie : -4.31668907E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.42449652E-03, -6.58994956E-06, 2.58449426E-05, ]
- [ -6.58994956E-06, 2.22620638E-03, 1.39183759E-07, ]
- [ 2.58449426E-05, 1.39183759E-07, 2.22594480E-03, ]
pressure_GPa: -5.7632E+01
xred :
- [ -7.5294E-03, -8.6899E-04, -3.6189E-03, H]
- [ 2.9486E-01, 6.2553E-04, -9.4762E-03, H]
cartesian_forces: # hartree/bohr
- [ -9.16313762E-02, -4.45121418E-04, 1.74134381E-03, ]
- [ 9.16313762E-02, 4.45121418E-04, -1.74134381E-03, ]
force_length_stats: {min: 9.16490018E-02, max: 9.16490018E-02, mean: 9.16490018E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.29450900
2 0.89924 0.29383535
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010070749511795
Compensation charge over fine fft grid = 0.010063013684262
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03750
Atom # 2
-0.03751
Augmentation waves occupancies Rhoij:
Atom # 1
0.99466
Atom # 2
0.99466
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 56.383E-18; max= 93.201E-18
reduced coordinates (array xred) for 2 atoms
-0.007529361834 -0.000868989065 -0.003618937210
0.294859958640 0.000625528571 -0.009476213212
rms dE/dt= 2.6457E-01; max dE/dt= 4.5800E-01; dE/dt below (all hartree)
1 0.458000928881 0.002229440679 -0.008647832082
2 -0.458312833595 -0.002221773498 0.008765605971
cartesian coordinates (angstrom) at end:
1 -0.01992183338801 -0.00229924603847 -0.00957529545419
2 0.78016584918973 0.00165507731612 -0.02507298027708
cartesian forces (hartree/bohr) at end:
1 -0.09163137624762 -0.00044512141776 0.00174134380531
2 0.09163137624762 0.00044512141776 -0.00174134380531
frms,max,avg= 5.2913576E-02 9.1631376E-02 3.119E-05 -7.667E-07 -1.178E-05 h/b
cartesian forces (eV/Angstrom) at end:
1 -4.71187441979567 -0.02288906167239 0.08954349119591
2 4.71187441979567 0.02288906167239 -0.08954349119591
frms,max,avg= 2.7209252E+00 4.7118744E+00 1.604E-03 -3.943E-05 -6.056E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43167 Average Vxc (hartree)= -0.26486
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43167 0.24313
--- !EnergyTerms
iteration_state : {dtset: 3, timimage: 5, image: 3, }
comment : Components of total free energy in Hartree
kinetic : 5.14401197802445E-01
hartree : 1.78087599725331E-01
xc : -5.64158675446663E-01
Ewald energy : -4.30008993703871E-01
psp_core : 6.17233244879084E-03
local_psp : -9.37766872246597E-01
spherical_terms : -5.88067418348812E-02
total_energy : -1.29208015325545E+00
total_energy_eV : -3.51592890281216E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 3, timimage: 5, image: 3, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.63337814818956E-01
Ewald energy : -4.30008993703871E-01
psp_core : 6.17233244879084E-03
xc_dc : -6.32691816694175E-03
spherical_terms : 1.42123220422927E-03
total_energy_dc : -1.29208016203675E+00
total_energy_dc_eV : -3.51592892670730E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.42449652E-03 sigma(3 2)= 1.39183759E-07
sigma(2 2)= 2.22620638E-03 sigma(3 1)= 2.58449426E-05
sigma(3 3)= 2.22594480E-03 sigma(2 1)= -6.58994956E-06
-Cartesian components of stress tensor (GPa) [Pressure= -5.7632E+01 GPa]
- sigma(1 1)= 4.19101276E+01 sigma(3 2)= 4.09492689E-03
- sigma(2 2)= 6.54972421E+01 sigma(3 1)= 7.60384334E-01
- sigma(3 3)= 6.54895461E+01 sigma(2 1)= -1.93882977E-01
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN) - CELL # 4/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 3, timimage: 5, image: 4, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2920263662571 -1.292E+00 2.080E-04 5.704E-04 1.798E-02 9.345E-02
ETOT 2 -1.2920513595720 -2.499E-05 3.026E-09 3.356E-05 1.825E-03 9.162E-02
ETOT 3 -1.2920526317945 -1.272E-06 1.615E-09 4.289E-06 4.794E-05 9.167E-02
ETOT 4 -1.2920528170752 -1.853E-07 4.452E-10 1.999E-07 1.112E-05 9.168E-02
ETOT 5 -1.2920528310560 -1.398E-08 1.465E-11 3.215E-09 6.577E-06 9.167E-02
ETOT 6 -1.2920528314183 -3.623E-10 1.915E-13 2.981E-10 7.148E-07 9.167E-02
ETOT 7 -1.2920528314529 -3.457E-11 5.424E-15 1.433E-11 3.875E-08 9.167E-02
ETOT 8 -1.2920528314543 -1.388E-12 8.791E-17 1.410E-12 1.762E-08 9.167E-02
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.42440871E-03 sigma(3 2)= -1.10186254E-06
sigma(2 2)= 2.22562177E-03 sigma(3 1)= 3.72977385E-05
sigma(3 3)= 2.22556335E-03 sigma(2 1)= 3.48248591E-05
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 1.762E-08 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 3, timimage: 5, image: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -1.388E-12, res2: 1.410E-12, residm: 8.791E-17, diffor: 1.762E-08, }
etotal : -1.29205283E+00
entropy : 0.00000000E+00
fermie : -4.31677807E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.42440871E-03, 3.48248591E-05, 3.72977385E-05, ]
- [ 3.48248591E-05, 2.22562177E-03, -1.10186254E-06, ]
- [ 3.72977385E-05, -1.10186254E-06, 2.22556335E-03, ]
pressure_GPa: -5.7622E+01
xred :
- [ -7.2682E-03, 4.0083E-03, 3.6147E-04, H]
- [ 2.9490E-01, -3.8804E-03, -8.0862E-03, H]
cartesian_forces: # hartree/bohr
- [ -9.16730467E-02, 2.35163636E-03, 2.51627733E-03, ]
- [ 9.16730467E-02, -2.35163636E-03, -2.51627733E-03, ]
force_length_stats: {min: 9.17377203E-02, max: 9.17377203E-02, mean: 9.17377203E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.29451038
2 0.89924 0.29548633
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010072819504127
Compensation charge over fine fft grid = 0.010065033126013
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03750
Atom # 2
-0.03751
Augmentation waves occupancies Rhoij:
Atom # 1
0.99486
Atom # 2
0.99486
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 63.237E-18; max= 87.914E-18
reduced coordinates (array xred) for 2 atoms
-0.007268217705 0.004008336373 0.000361473538
0.294904174844 -0.003880416023 -0.008086173866
rms dE/dt= 2.6482E-01; max dE/dt= 4.5821E-01; dE/dt below (all hartree)
1 0.458206177263 -0.011770278499 -0.012553554699
2 -0.458524289321 0.011746085132 0.012609218619
cartesian coordinates (angstrom) at end:
1 -0.01923087578246 0.01060560126523 0.00095641778853
2 0.78028284022778 -0.01026713859512 -0.02139509457305
cartesian forces (hartree/bohr) at end:
1 -0.09167304665843 0.00235163636309 0.00251627733174
2 0.09167304665843 -0.00235163636309 -0.00251627733174
frms,max,avg= 5.2964798E-02 9.1673047E-02 3.181E-05 2.419E-06 -5.566E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -4.71401719829364 0.12092599366799 0.12939217196200
2 4.71401719829364 -0.12092599366799 -0.12939217196200
frms,max,avg= 2.7235592E+00 4.7140172E+00 1.636E-03 1.244E-04 -2.862E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43168 Average Vxc (hartree)= -0.26486
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43168 0.24309
--- !EnergyTerms
iteration_state : {dtset: 3, timimage: 5, image: 4, }
comment : Components of total free energy in Hartree
kinetic : 5.14502981988163E-01
hartree : 1.78125014105822E-01
xc : -5.64179804812480E-01
Ewald energy : -4.29933490559818E-01
psp_core : 6.17233244879084E-03
local_psp : -9.37920743310030E-01
spherical_terms : -5.88191214283911E-02
total_energy : -1.29205283156794E+00
total_energy_eV : -3.51585455671952E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 3, timimage: 5, image: 4, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.63355614632182E-01
Ewald energy : -4.29933490559818E-01
psp_core : 6.17233244879084E-03
xc_dc : -6.35762029287512E-03
spherical_terms : 1.42156158182097E-03
total_energy_dc : -1.29205283145426E+00
total_energy_dc_eV : -3.51585455641018E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.42440871E-03 sigma(3 2)= -1.10186254E-06
sigma(2 2)= 2.22562177E-03 sigma(3 1)= 3.72977385E-05
sigma(3 3)= 2.22556335E-03 sigma(2 1)= 3.48248591E-05
-Cartesian components of stress tensor (GPa) [Pressure= -5.7622E+01 GPa]
- sigma(1 1)= 4.19075442E+01 sigma(3 2)= -3.24179096E-02
- sigma(2 2)= 6.54800422E+01 sigma(3 1)= 1.09733717E+00
- sigma(3 3)= 6.54783234E+01 sigma(2 1)= 1.02458255E+00
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN) - CELL # 5/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 3, timimage: 5, image: 5, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2942278996609 -1.294E+00 1.461E-04 6.752E-04 2.101E-02 8.591E-02
ETOT 2 -1.2942602220054 -3.232E-05 2.028E-09 4.827E-05 1.790E-03 8.412E-02
ETOT 3 -1.2942624549255 -2.233E-06 1.706E-09 5.050E-06 6.565E-05 8.419E-02
ETOT 4 -1.2942627114268 -2.565E-07 4.060E-10 2.514E-07 1.853E-05 8.420E-02
ETOT 5 -1.2942627299619 -1.854E-08 1.378E-11 4.960E-09 6.582E-06 8.419E-02
ETOT 6 -1.2942627305000 -5.381E-10 2.014E-13 4.396E-10 7.476E-07 8.419E-02
ETOT 7 -1.2942627305480 -4.797E-11 4.609E-15 2.459E-11 4.343E-08 8.419E-02
ETOT 8 -1.2942627305504 -2.422E-12 1.100E-16 2.344E-12 1.842E-08 8.419E-02
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.52775116E-03 sigma(3 2)= -3.28160416E-06
sigma(2 2)= 2.22426099E-03 sigma(3 1)= 5.29306943E-05
sigma(3 3)= 2.22500022E-03 sigma(2 1)= 6.63672855E-05
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 1.842E-08 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 3, timimage: 5, image: 5, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -2.422E-12, res2: 2.344E-12, residm: 1.100E-16, diffor: 1.842E-08, }
etotal : -1.29426273E+00
entropy : 0.00000000E+00
fermie : -4.29954937E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.52775116E-03, 6.63672855E-05, 5.29306943E-05, ]
- [ 6.63672855E-05, 2.22426099E-03, -3.28160416E-06, ]
- [ 5.29306943E-05, -3.28160416E-06, 2.22500022E-03, ]
pressure_GPa: -5.8617E+01
xred :
- [ -1.0569E-02, 9.0384E-03, 5.0093E-03, H]
- [ 2.9614E-01, -7.3744E-03, -8.0829E-03, H]
cartesian_forces: # hartree/bohr
- [ -8.41915569E-02, 4.42096083E-03, 3.52337800E-03, ]
- [ 8.41915569E-02, -4.42096083E-03, -3.52337800E-03, ]
force_length_stats: {min: 8.43811432E-02, max: 8.43811432E-02, mean: 8.43811432E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.29735224
2 0.89924 0.28942919
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.009880451486325
Compensation charge over fine fft grid = 0.009874048231821
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03749
Atom # 2
-0.03749
Augmentation waves occupancies Rhoij:
Atom # 1
0.97586
Atom # 2
0.97586
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 66.922E-18; max= 10.995E-17
reduced coordinates (array xred) for 2 atoms
-0.010569411280 0.009038414432 0.005009319936
0.296138132667 -0.007374426936 -0.008082912924
rms dE/dt= 2.4359E-01; max dE/dt= 4.2085E-01; dE/dt below (all hartree)
1 0.420847800199 -0.022143299563 -0.017622354685
2 -0.421067768337 0.022066308738 0.017611425359
cartesian coordinates (angstrom) at end:
1 -0.02796545778787 0.02391461459574 0.01325408970354
2 0.78354775200805 -0.01951189330524 -0.02138646649205
cartesian forces (hartree/bohr) at end:
1 -0.08419155685359 0.00442096083013 0.00352337800432
2 0.08419155685359 -0.00442096083013 -0.00352337800432
frms,max,avg= 4.8717476E-02 8.4191557E-02 2.200E-05 7.699E-06 1.093E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -4.32930355677697 0.22733492717718 0.18117936638815
2 4.32930355677697 -0.22733492717718 -0.18117936638815
frms,max,avg= 2.5051531E+00 4.3293036E+00 1.131E-03 3.959E-04 5.620E-05 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.42995 Average Vxc (hartree)= -0.26539
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.42995 0.24636
--- !EnergyTerms
iteration_state : {dtset: 3, timimage: 5, image: 5, }
comment : Components of total free energy in Hartree
kinetic : 5.04212349215418E-01
hartree : 1.73713758971768E-01
xc : -5.61749502606220E-01
Ewald energy : -4.39200858169685E-01
psp_core : 6.17233244879084E-03
local_psp : -9.19741810795493E-01
spherical_terms : -5.76689551443521E-02
total_energy : -1.29426268607977E+00
total_energy_eV : -3.52186787665914E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 3, timimage: 5, image: 5, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.59909873972791E-01
Ewald energy : -4.39200858169685E-01
psp_core : 6.17233244879084E-03
xc_dc : -2.71527795283000E-03
spherical_terms : 1.39094709609702E-03
total_energy_dc : -1.29426273055042E+00
total_energy_dc_eV : -3.52186799766992E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.52775116E-03 sigma(3 2)= -3.28160416E-06
sigma(2 2)= 2.22426099E-03 sigma(3 1)= 5.29306943E-05
sigma(3 3)= 2.22500022E-03 sigma(2 1)= 6.63672855E-05
-Cartesian components of stress tensor (GPa) [Pressure= -5.8617E+01 GPa]
- sigma(1 1)= 4.49479832E+01 sigma(3 2)= -9.65481113E-02
- sigma(2 2)= 6.54400067E+01 sigma(3 1)= 1.55727453E+00
- sigma(3 3)= 6.54617554E+01 sigma(2 1)= 1.95259262E+00
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN) - CELL # 6/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 3, timimage: 5, image: 6, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2868642248087 -1.287E+00 1.414E-04 2.314E-04 1.041E-02 1.105E-01
ETOT 2 -1.2868873405055 -2.312E-05 9.224E-10 2.459E-05 1.717E-03 1.088E-01
ETOT 3 -1.2868883513709 -1.011E-06 2.927E-09 3.785E-06 5.698E-05 1.088E-01
ETOT 4 -1.2868885480905 -1.967E-07 5.950E-10 9.158E-08 4.053E-05 1.089E-01
ETOT 5 -1.2868885549890 -6.898E-09 4.863E-11 2.885E-09 1.417E-06 1.089E-01
ETOT 6 -1.2868885552945 -3.056E-10 6.624E-13 2.626E-10 1.169E-06 1.089E-01
ETOT 7 -1.2868885553229 -2.834E-11 2.549E-14 1.385E-11 1.525E-07 1.089E-01
ETOT 8 -1.2868885553242 -1.308E-12 1.592E-15 9.934E-13 4.410E-08 1.089E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.20462405E-03 sigma(3 2)= -2.44569195E-06
sigma(2 2)= 2.22582714E-03 sigma(3 1)= 7.92651489E-05
sigma(3 3)= 2.22390813E-03 sigma(2 1)= 4.24564901E-05
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 4.410E-08 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 3, timimage: 5, image: 6, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -1.308E-12, res2: 9.934E-13, residm: 1.592E-15, diffor: 4.410E-08, }
etotal : -1.28688856E+00
entropy : 0.00000000E+00
fermie : -4.35271778E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.20462405E-03, 4.24564901E-05, 7.92651489E-05, ]
- [ 4.24564901E-05, 2.22582714E-03, -2.44569195E-06, ]
- [ 7.92651489E-05, -2.44569195E-06, 2.22390813E-03, ]
pressure_GPa: -5.5452E+01
xred :
- [ -4.8024E-03, 3.0015E-03, 1.7133E-03, H]
- [ 2.8678E-01, -5.0716E-03, -1.3352E-02, H]
cartesian_forces: # hartree/bohr
- [ -1.08878677E-01, 2.96633531E-03, 5.53178896E-03, ]
- [ 1.08878677E-01, -2.96633531E-03, -5.53178896E-03, ]
force_length_stats: {min: 1.09059462E-01, max: 1.09059462E-01, mean: 1.09059462E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.30441916
2 0.89924 0.30828856
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010493228771461
Compensation charge over fine fft grid = 0.010484288768994
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03755
Atom # 2
-0.03755
Augmentation waves occupancies Rhoij:
Atom # 1
1.03639
Atom # 2
1.03638
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 12.615E-16; max= 15.918E-16
reduced coordinates (array xred) for 2 atoms
-0.004802404495 0.003001519845 0.001713252969
0.286782556504 -0.005071634684 -0.013352206632
rms dE/dt= 3.1483E-01; max dE/dt= 5.4427E-01; dE/dt below (all hartree)
1 0.544265344144 -0.014820452556 -0.027611208649
2 -0.544521430145 0.014842900550 0.027706680973
cartesian coordinates (angstrom) at end:
1 -0.01270661502466 0.00794167946505 0.00453307211864
2 0.75879396361607 -0.01341896742418 -0.03532841716906
cartesian forces (hartree/bohr) at end:
1 -0.10887867742896 0.00296633531059 0.00553178896220
2 0.10887867742896 -0.00296633531059 -0.00553178896220
frms,max,avg= 6.2965510E-02 1.0887868E-01 2.561E-05 -2.245E-06 -9.547E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -5.59876623103765 0.15253508179036 0.28445600158027
2 5.59876623103765 -0.15253508179036 -0.28445600158027
frms,max,avg= 3.2378164E+00 5.5987662E+00 1.317E-03 -1.154E-04 -4.909E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43527 Average Vxc (hartree)= -0.26374
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43527 0.23638
--- !EnergyTerms
iteration_state : {dtset: 3, timimage: 5, image: 6, }
comment : Components of total free energy in Hartree
kinetic : 5.36512384956831E-01
hartree : 1.87499434557867E-01
xc : -5.69325549185966E-01
Ewald energy : -4.09902234757637E-01
psp_core : 6.17233244879084E-03
local_psp : -9.76510224944757E-01
spherical_terms : -6.13347633725841E-02
total_energy : -1.28688862029746E+00
total_energy_eV : -3.50180202319799E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 3, timimage: 5, image: 6, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.70543556590835E-01
Ewald energy : -4.09902234757637E-01
psp_core : 6.17233244879084E-03
xc_dc : -1.41035209106647E-02
spherical_terms : 1.48842448616868E-03
total_energy_dc : -1.28688855532418E+00
total_energy_dc_eV : -3.50180184639670E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.20462405E-03 sigma(3 2)= -2.44569195E-06
sigma(2 2)= 2.22582714E-03 sigma(3 1)= 7.92651489E-05
sigma(3 3)= 2.22390813E-03 sigma(2 1)= 4.24564901E-05
-Cartesian components of stress tensor (GPa) [Pressure= -5.5452E+01 GPa]
- sigma(1 1)= 3.54412571E+01 sigma(3 2)= -7.19547293E-02
- sigma(2 2)= 6.54860843E+01 sigma(3 1)= 2.33206080E+00
- sigma(3 3)= 6.54296251E+01 sigma(2 1)= 1.24911285E+00
------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (LANGEVIN):
Moving images of the cell...
At PIMD time step 5, the temperature is 740.63686 K
Energy:
Internal energy (PRIMITIVE estimator) = -1.272942001 Ha
Internal energy (VIRIAL estimator) = -1.287015476 Ha
Stress tensor from PRIMITIVE estimator (Ha/Bohr^3):
0.001245797 0.000023513 0.000046671
0.000023513 0.002134964 -0.000001086
0.000046671 -0.000001086 0.002134460
Pressure (primitive estimator) = -54.087788477 GPa
Center of mass, in cartes. coordinates :
0.7122798024 -0.0012186476 -0.0203465145
Center of mass, in reduced coordinates :
0.1424559605 -0.0002437295 -0.0040693029
Atomic positions:
xred
-0.0028495028 0.0017408752 0.0011902083
0.2867585568 -0.0028680498 -0.0102729360
xred_2img
-0.0064116354 -0.0027134575 0.0001075404
0.2894586798 0.0014375452 -0.0043240501
xred_3img
-0.0075293618 -0.0008689891 -0.0036189372
0.2948599586 0.0006255286 -0.0094762132
xred_4img
-0.0072682177 0.0040083364 0.0003614735
0.2949041748 -0.0038804160 -0.0080861739
xred_5img
-0.0105694113 0.0090384144 0.0050093199
0.2961381327 -0.0073744269 -0.0080829129
xred_6img
-0.0048024045 0.0030015198 0.0017132530
0.2867825565 -0.0050716347 -0.0133522066
Velocities:
vel
-0.0013505931 0.0005143062 0.0002687384
0.0013407908 -0.0006977280 -0.0024979573
vel_2img
-0.0003489281 -0.0007665296 0.0002755803
-0.0003222269 0.0006591793 0.0014271752
vel_3img
-0.0005279191 -0.0010568945 -0.0010467721
0.0007736158 0.0009683211 -0.0002010480
vel_4img
0.0002477855 -0.0007598014 -0.0009360069
0.0004058449 0.0005981482 0.0001401499
vel_5img
-0.0017199838 0.0015452930 0.0009500353
0.0025413787 -0.0006713898 0.0011378087
vel_6img
-0.0007157719 0.0003968465 0.0002051209
0.0002665168 -0.0006166290 -0.0007116634
================================================================================
== DATASET 4 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 4, }
dimensions: {natom: 2, nkpt: 1, mband: 2, nsppol: 1, nspinor: 1, nspden: 1, mpw: 41, }
cutoff_energies: {ecut: 5.0, pawecutdg: 8.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
================================================================================
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS) - TIME STEP 1
================================================================================
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS) - CELL # 1/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 4, timimage: 1, image: 1, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2822649981871 -1.282E+00 1.989E-04 1.058E-01 1.207E-01 1.207E-01
ETOT 2 -1.2819077873356 3.572E-04 1.294E-08 1.203E-02 3.140E-03 1.238E-01
ETOT 3 -1.2818255557923 8.223E-05 1.340E-05 5.622E-05 1.621E-03 1.254E-01
ETOT 4 -1.2818277553080 -2.200E-06 2.213E-08 5.718E-06 8.847E-04 1.263E-01
ETOT 5 -1.2818278560865 -1.008E-07 6.782E-09 3.940E-07 7.941E-05 1.262E-01
ETOT 6 -1.2818278696808 -1.359E-08 4.009E-10 6.426E-08 1.211E-05 1.262E-01
ETOT 7 -1.2818278746580 -4.977E-09 1.301E-11 3.184E-09 1.246E-06 1.262E-01
ETOT 8 -1.2818278746568 1.173E-12 6.097E-12 4.514E-11 8.411E-07 1.262E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.95990054E-04 sigma(3 2)= -5.11943578E-11
sigma(2 2)= 2.22890122E-03 sigma(3 1)= -2.29873454E-13
sigma(3 3)= 2.22890118E-03 sigma(2 1)= -3.61172145E-12
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 8.411E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 4, timimage: 1, image: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: 1.173E-12, res2: 4.514E-11, residm: 6.097E-12, diffor: 8.411E-07, }
etotal : -1.28182787E+00
entropy : 0.00000000E+00
fermie : -4.38473907E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.95990054E-04, -3.61172145E-12, -2.29873454E-13, ]
- [ -3.61172145E-12, 2.22890122E-03, -5.11943578E-11, ]
- [ -2.29873454E-13, -5.11943578E-11, 2.22890118E-03, ]
pressure_GPa: -5.3485E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 2.8346E-01, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -1.26209491E-01, -5.34253026E-10, -4.76434691E-10, ]
- [ 1.26209491E-01, 5.34253026E-10, 4.76434691E-10, ]
force_length_stats: {min: 1.26209491E-01, max: 1.26209491E-01, mean: 1.26209491E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.31046301
2 0.89924 0.33321312
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010874959859506
Compensation charge over fine fft grid = 0.010862578499939
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03759
Atom # 2
-0.03759
Augmentation waves occupancies Rhoij:
Atom # 1
1.07409
Atom # 2
1.07407
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 60.944E-13; max= 60.968E-13
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.283458919933 0.000000000000 0.000000000000
rms dE/dt= 3.6434E-01; max dE/dt= 6.3088E-01; dE/dt below (all hartree)
1 0.630877483032 -0.000000026328 0.000000006236
2 -0.631217429248 -0.000000031670 0.000000001471
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.75000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.12620949122804 -0.00000000053425 -0.00000000047643
2 0.12620949122804 0.00000000053425 0.00000000047643
frms,max,avg= 7.2867084E-02 1.2620949E-01 3.399E-05 5.800E-09 -7.707E-10 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.48995243338689 -0.00000002747239 -0.00000002449925
2 6.48995243338689 0.00000002747239 0.00000002449925
frms,max,avg= 3.7469758E+00 6.4899524E+00 1.748E-03 2.982E-07 -3.963E-08 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43847 Average Vxc (hartree)= -0.26275
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43847 0.23075
--- !EnergyTerms
iteration_state : {dtset: 4, timimage: 1, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 5.56075105578985E-01
hartree : 1.95846789328636E-01
xc : -5.73879820394429E-01
Ewald energy : -3.91592085355655E-01
psp_core : 6.17233244879084E-03
local_psp : -1.01083197264131E+00
spherical_terms : -6.36212857051166E-02
total_energy : -1.28183093674010E+00
total_energy_eV : -3.48803936632581E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 4, timimage: 1, image: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.76947814963937E-01
Ewald energy : -3.91592085355655E-01
psp_core : 6.17233244879084E-03
xc_dc : -2.10093663822085E-02
spherical_terms : 1.54905959621726E-03
total_energy_dc : -1.28182787465679E+00
total_energy_dc_eV : -3.48803103397340E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.95990054E-04 sigma(3 2)= -5.11943578E-11
sigma(2 2)= 2.22890122E-03 sigma(3 1)= -2.29873454E-13
sigma(3 3)= 2.22890118E-03 sigma(2 1)= -3.61172145E-12
-Cartesian components of stress tensor (GPa) [Pressure= -5.3485E+01 GPa]
- sigma(1 1)= 2.93030341E+01 sigma(3 2)= -1.50618975E-06
- sigma(2 2)= 6.55765269E+01 sigma(3 1)= -6.76310936E-09
- sigma(3 3)= 6.55765258E+01 sigma(2 1)= -1.06260496E-07
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS) - CELL # 2/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 4, timimage: 1, image: 2, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2822649981871 -1.282E+00 1.989E-04 1.058E-01 1.207E-01 1.207E-01
ETOT 2 -1.2819077873356 3.572E-04 1.294E-08 1.203E-02 3.140E-03 1.238E-01
ETOT 3 -1.2818255557923 8.223E-05 1.340E-05 5.622E-05 1.621E-03 1.254E-01
ETOT 4 -1.2818277553080 -2.200E-06 2.213E-08 5.718E-06 8.847E-04 1.263E-01
ETOT 5 -1.2818278560865 -1.008E-07 6.782E-09 3.940E-07 7.941E-05 1.262E-01
ETOT 6 -1.2818278696808 -1.359E-08 4.009E-10 6.426E-08 1.211E-05 1.262E-01
ETOT 7 -1.2818278746580 -4.977E-09 1.301E-11 3.184E-09 1.246E-06 1.262E-01
ETOT 8 -1.2818278746568 1.173E-12 6.097E-12 4.514E-11 8.411E-07 1.262E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.95990054E-04 sigma(3 2)= -5.11943578E-11
sigma(2 2)= 2.22890122E-03 sigma(3 1)= -2.29873454E-13
sigma(3 3)= 2.22890118E-03 sigma(2 1)= -3.61172145E-12
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 8.411E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 4, timimage: 1, image: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: 1.173E-12, res2: 4.514E-11, residm: 6.097E-12, diffor: 8.411E-07, }
etotal : -1.28182787E+00
entropy : 0.00000000E+00
fermie : -4.38473907E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.95990054E-04, -3.61172145E-12, -2.29873454E-13, ]
- [ -3.61172145E-12, 2.22890122E-03, -5.11943578E-11, ]
- [ -2.29873454E-13, -5.11943578E-11, 2.22890118E-03, ]
pressure_GPa: -5.3485E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 2.8346E-01, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -1.26209491E-01, -5.34253026E-10, -4.76434691E-10, ]
- [ 1.26209491E-01, 5.34253026E-10, 4.76434691E-10, ]
force_length_stats: {min: 1.26209491E-01, max: 1.26209491E-01, mean: 1.26209491E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.31046301
2 0.89924 0.33321312
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010874959859506
Compensation charge over fine fft grid = 0.010862578499939
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03759
Atom # 2
-0.03759
Augmentation waves occupancies Rhoij:
Atom # 1
1.07409
Atom # 2
1.07407
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 60.944E-13; max= 60.968E-13
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.283458919933 0.000000000000 0.000000000000
rms dE/dt= 3.6434E-01; max dE/dt= 6.3088E-01; dE/dt below (all hartree)
1 0.630877483032 -0.000000026328 0.000000006236
2 -0.631217429248 -0.000000031670 0.000000001471
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.75000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.12620949122804 -0.00000000053425 -0.00000000047643
2 0.12620949122804 0.00000000053425 0.00000000047643
frms,max,avg= 7.2867084E-02 1.2620949E-01 3.399E-05 5.800E-09 -7.707E-10 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.48995243338689 -0.00000002747239 -0.00000002449925
2 6.48995243338689 0.00000002747239 0.00000002449925
frms,max,avg= 3.7469758E+00 6.4899524E+00 1.748E-03 2.982E-07 -3.963E-08 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43847 Average Vxc (hartree)= -0.26275
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43847 0.23075
--- !EnergyTerms
iteration_state : {dtset: 4, timimage: 1, image: 2, }
comment : Components of total free energy in Hartree
kinetic : 5.56075105578985E-01
hartree : 1.95846789328636E-01
xc : -5.73879820394429E-01
Ewald energy : -3.91592085355655E-01
psp_core : 6.17233244879084E-03
local_psp : -1.01083197264131E+00
spherical_terms : -6.36212857051166E-02
total_energy : -1.28183093674010E+00
total_energy_eV : -3.48803936632581E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 4, timimage: 1, image: 2, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.76947814963937E-01
Ewald energy : -3.91592085355655E-01
psp_core : 6.17233244879084E-03
xc_dc : -2.10093663822085E-02
spherical_terms : 1.54905959621726E-03
total_energy_dc : -1.28182787465679E+00
total_energy_dc_eV : -3.48803103397340E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.95990054E-04 sigma(3 2)= -5.11943578E-11
sigma(2 2)= 2.22890122E-03 sigma(3 1)= -2.29873454E-13
sigma(3 3)= 2.22890118E-03 sigma(2 1)= -3.61172145E-12
-Cartesian components of stress tensor (GPa) [Pressure= -5.3485E+01 GPa]
- sigma(1 1)= 2.93030341E+01 sigma(3 2)= -1.50618975E-06
- sigma(2 2)= 6.55765269E+01 sigma(3 1)= -6.76310936E-09
- sigma(3 3)= 6.55765258E+01 sigma(2 1)= -1.06260496E-07
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS) - CELL # 3/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 4, timimage: 1, image: 3, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2822649981871 -1.282E+00 1.989E-04 1.058E-01 1.207E-01 1.207E-01
ETOT 2 -1.2819077873356 3.572E-04 1.294E-08 1.203E-02 3.140E-03 1.238E-01
ETOT 3 -1.2818255557923 8.223E-05 1.340E-05 5.622E-05 1.621E-03 1.254E-01
ETOT 4 -1.2818277553080 -2.200E-06 2.213E-08 5.718E-06 8.847E-04 1.263E-01
ETOT 5 -1.2818278560865 -1.008E-07 6.782E-09 3.940E-07 7.941E-05 1.262E-01
ETOT 6 -1.2818278696808 -1.359E-08 4.009E-10 6.426E-08 1.211E-05 1.262E-01
ETOT 7 -1.2818278746580 -4.977E-09 1.301E-11 3.184E-09 1.246E-06 1.262E-01
ETOT 8 -1.2818278746568 1.173E-12 6.097E-12 4.514E-11 8.411E-07 1.262E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.95990054E-04 sigma(3 2)= -5.11943578E-11
sigma(2 2)= 2.22890122E-03 sigma(3 1)= -2.29873454E-13
sigma(3 3)= 2.22890118E-03 sigma(2 1)= -3.61172145E-12
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 8.411E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 4, timimage: 1, image: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: 1.173E-12, res2: 4.514E-11, residm: 6.097E-12, diffor: 8.411E-07, }
etotal : -1.28182787E+00
entropy : 0.00000000E+00
fermie : -4.38473907E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.95990054E-04, -3.61172145E-12, -2.29873454E-13, ]
- [ -3.61172145E-12, 2.22890122E-03, -5.11943578E-11, ]
- [ -2.29873454E-13, -5.11943578E-11, 2.22890118E-03, ]
pressure_GPa: -5.3485E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 2.8346E-01, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -1.26209491E-01, -5.34253026E-10, -4.76434691E-10, ]
- [ 1.26209491E-01, 5.34253026E-10, 4.76434691E-10, ]
force_length_stats: {min: 1.26209491E-01, max: 1.26209491E-01, mean: 1.26209491E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.31046301
2 0.89924 0.33321312
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010874959859506
Compensation charge over fine fft grid = 0.010862578499939
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03759
Atom # 2
-0.03759
Augmentation waves occupancies Rhoij:
Atom # 1
1.07409
Atom # 2
1.07407
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 60.944E-13; max= 60.968E-13
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.283458919933 0.000000000000 0.000000000000
rms dE/dt= 3.6434E-01; max dE/dt= 6.3088E-01; dE/dt below (all hartree)
1 0.630877483032 -0.000000026328 0.000000006236
2 -0.631217429248 -0.000000031670 0.000000001471
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.75000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.12620949122804 -0.00000000053425 -0.00000000047643
2 0.12620949122804 0.00000000053425 0.00000000047643
frms,max,avg= 7.2867084E-02 1.2620949E-01 3.399E-05 5.800E-09 -7.707E-10 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.48995243338689 -0.00000002747239 -0.00000002449925
2 6.48995243338689 0.00000002747239 0.00000002449925
frms,max,avg= 3.7469758E+00 6.4899524E+00 1.748E-03 2.982E-07 -3.963E-08 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43847 Average Vxc (hartree)= -0.26275
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43847 0.23075
--- !EnergyTerms
iteration_state : {dtset: 4, timimage: 1, image: 3, }
comment : Components of total free energy in Hartree
kinetic : 5.56075105578985E-01
hartree : 1.95846789328636E-01
xc : -5.73879820394429E-01
Ewald energy : -3.91592085355655E-01
psp_core : 6.17233244879084E-03
local_psp : -1.01083197264131E+00
spherical_terms : -6.36212857051166E-02
total_energy : -1.28183093674010E+00
total_energy_eV : -3.48803936632581E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 4, timimage: 1, image: 3, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.76947814963937E-01
Ewald energy : -3.91592085355655E-01
psp_core : 6.17233244879084E-03
xc_dc : -2.10093663822085E-02
spherical_terms : 1.54905959621726E-03
total_energy_dc : -1.28182787465679E+00
total_energy_dc_eV : -3.48803103397340E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.95990054E-04 sigma(3 2)= -5.11943578E-11
sigma(2 2)= 2.22890122E-03 sigma(3 1)= -2.29873454E-13
sigma(3 3)= 2.22890118E-03 sigma(2 1)= -3.61172145E-12
-Cartesian components of stress tensor (GPa) [Pressure= -5.3485E+01 GPa]
- sigma(1 1)= 2.93030341E+01 sigma(3 2)= -1.50618975E-06
- sigma(2 2)= 6.55765269E+01 sigma(3 1)= -6.76310936E-09
- sigma(3 3)= 6.55765258E+01 sigma(2 1)= -1.06260496E-07
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS) - CELL # 4/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 4, timimage: 1, image: 4, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2822649981871 -1.282E+00 1.989E-04 1.058E-01 1.207E-01 1.207E-01
ETOT 2 -1.2819077873356 3.572E-04 1.294E-08 1.203E-02 3.140E-03 1.238E-01
ETOT 3 -1.2818255557923 8.223E-05 1.340E-05 5.622E-05 1.621E-03 1.254E-01
ETOT 4 -1.2818277553080 -2.200E-06 2.213E-08 5.718E-06 8.847E-04 1.263E-01
ETOT 5 -1.2818278560865 -1.008E-07 6.782E-09 3.940E-07 7.941E-05 1.262E-01
ETOT 6 -1.2818278696808 -1.359E-08 4.009E-10 6.426E-08 1.211E-05 1.262E-01
ETOT 7 -1.2818278746580 -4.977E-09 1.301E-11 3.184E-09 1.246E-06 1.262E-01
ETOT 8 -1.2818278746568 1.173E-12 6.097E-12 4.514E-11 8.411E-07 1.262E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.95990054E-04 sigma(3 2)= -5.11943578E-11
sigma(2 2)= 2.22890122E-03 sigma(3 1)= -2.29873454E-13
sigma(3 3)= 2.22890118E-03 sigma(2 1)= -3.61172145E-12
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 8.411E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 4, timimage: 1, image: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: 1.173E-12, res2: 4.514E-11, residm: 6.097E-12, diffor: 8.411E-07, }
etotal : -1.28182787E+00
entropy : 0.00000000E+00
fermie : -4.38473907E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.95990054E-04, -3.61172145E-12, -2.29873454E-13, ]
- [ -3.61172145E-12, 2.22890122E-03, -5.11943578E-11, ]
- [ -2.29873454E-13, -5.11943578E-11, 2.22890118E-03, ]
pressure_GPa: -5.3485E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 2.8346E-01, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -1.26209491E-01, -5.34253026E-10, -4.76434691E-10, ]
- [ 1.26209491E-01, 5.34253026E-10, 4.76434691E-10, ]
force_length_stats: {min: 1.26209491E-01, max: 1.26209491E-01, mean: 1.26209491E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.31046301
2 0.89924 0.33321312
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010874959859506
Compensation charge over fine fft grid = 0.010862578499939
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03759
Atom # 2
-0.03759
Augmentation waves occupancies Rhoij:
Atom # 1
1.07409
Atom # 2
1.07407
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 60.944E-13; max= 60.968E-13
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.283458919933 0.000000000000 0.000000000000
rms dE/dt= 3.6434E-01; max dE/dt= 6.3088E-01; dE/dt below (all hartree)
1 0.630877483032 -0.000000026328 0.000000006236
2 -0.631217429248 -0.000000031670 0.000000001471
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.75000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.12620949122804 -0.00000000053425 -0.00000000047643
2 0.12620949122804 0.00000000053425 0.00000000047643
frms,max,avg= 7.2867084E-02 1.2620949E-01 3.399E-05 5.800E-09 -7.707E-10 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.48995243338689 -0.00000002747239 -0.00000002449925
2 6.48995243338689 0.00000002747239 0.00000002449925
frms,max,avg= 3.7469758E+00 6.4899524E+00 1.748E-03 2.982E-07 -3.963E-08 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43847 Average Vxc (hartree)= -0.26275
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43847 0.23075
--- !EnergyTerms
iteration_state : {dtset: 4, timimage: 1, image: 4, }
comment : Components of total free energy in Hartree
kinetic : 5.56075105578985E-01
hartree : 1.95846789328636E-01
xc : -5.73879820394429E-01
Ewald energy : -3.91592085355655E-01
psp_core : 6.17233244879084E-03
local_psp : -1.01083197264131E+00
spherical_terms : -6.36212857051166E-02
total_energy : -1.28183093674010E+00
total_energy_eV : -3.48803936632581E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 4, timimage: 1, image: 4, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.76947814963937E-01
Ewald energy : -3.91592085355655E-01
psp_core : 6.17233244879084E-03
xc_dc : -2.10093663822085E-02
spherical_terms : 1.54905959621726E-03
total_energy_dc : -1.28182787465679E+00
total_energy_dc_eV : -3.48803103397340E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.95990054E-04 sigma(3 2)= -5.11943578E-11
sigma(2 2)= 2.22890122E-03 sigma(3 1)= -2.29873454E-13
sigma(3 3)= 2.22890118E-03 sigma(2 1)= -3.61172145E-12
-Cartesian components of stress tensor (GPa) [Pressure= -5.3485E+01 GPa]
- sigma(1 1)= 2.93030341E+01 sigma(3 2)= -1.50618975E-06
- sigma(2 2)= 6.55765269E+01 sigma(3 1)= -6.76310936E-09
- sigma(3 3)= 6.55765258E+01 sigma(2 1)= -1.06260496E-07
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS) - CELL # 5/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 4, timimage: 1, image: 5, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2822649981871 -1.282E+00 1.989E-04 1.058E-01 1.207E-01 1.207E-01
ETOT 2 -1.2819077873356 3.572E-04 1.294E-08 1.203E-02 3.140E-03 1.238E-01
ETOT 3 -1.2818255557923 8.223E-05 1.340E-05 5.622E-05 1.621E-03 1.254E-01
ETOT 4 -1.2818277553080 -2.200E-06 2.213E-08 5.718E-06 8.847E-04 1.263E-01
ETOT 5 -1.2818278560865 -1.008E-07 6.782E-09 3.940E-07 7.941E-05 1.262E-01
ETOT 6 -1.2818278696808 -1.359E-08 4.009E-10 6.426E-08 1.211E-05 1.262E-01
ETOT 7 -1.2818278746580 -4.977E-09 1.301E-11 3.184E-09 1.246E-06 1.262E-01
ETOT 8 -1.2818278746568 1.173E-12 6.097E-12 4.514E-11 8.411E-07 1.262E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.95990054E-04 sigma(3 2)= -5.11943578E-11
sigma(2 2)= 2.22890122E-03 sigma(3 1)= -2.29873454E-13
sigma(3 3)= 2.22890118E-03 sigma(2 1)= -3.61172145E-12
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 8.411E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 4, timimage: 1, image: 5, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: 1.173E-12, res2: 4.514E-11, residm: 6.097E-12, diffor: 8.411E-07, }
etotal : -1.28182787E+00
entropy : 0.00000000E+00
fermie : -4.38473907E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.95990054E-04, -3.61172145E-12, -2.29873454E-13, ]
- [ -3.61172145E-12, 2.22890122E-03, -5.11943578E-11, ]
- [ -2.29873454E-13, -5.11943578E-11, 2.22890118E-03, ]
pressure_GPa: -5.3485E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 2.8346E-01, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -1.26209491E-01, -5.34253026E-10, -4.76434691E-10, ]
- [ 1.26209491E-01, 5.34253026E-10, 4.76434691E-10, ]
force_length_stats: {min: 1.26209491E-01, max: 1.26209491E-01, mean: 1.26209491E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.31046301
2 0.89924 0.33321312
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010874959859506
Compensation charge over fine fft grid = 0.010862578499939
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03759
Atom # 2
-0.03759
Augmentation waves occupancies Rhoij:
Atom # 1
1.07409
Atom # 2
1.07407
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 60.944E-13; max= 60.968E-13
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.283458919933 0.000000000000 0.000000000000
rms dE/dt= 3.6434E-01; max dE/dt= 6.3088E-01; dE/dt below (all hartree)
1 0.630877483032 -0.000000026328 0.000000006236
2 -0.631217429248 -0.000000031670 0.000000001471
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.75000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.12620949122804 -0.00000000053425 -0.00000000047643
2 0.12620949122804 0.00000000053425 0.00000000047643
frms,max,avg= 7.2867084E-02 1.2620949E-01 3.399E-05 5.800E-09 -7.707E-10 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.48995243338689 -0.00000002747239 -0.00000002449925
2 6.48995243338689 0.00000002747239 0.00000002449925
frms,max,avg= 3.7469758E+00 6.4899524E+00 1.748E-03 2.982E-07 -3.963E-08 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43847 Average Vxc (hartree)= -0.26275
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43847 0.23075
--- !EnergyTerms
iteration_state : {dtset: 4, timimage: 1, image: 5, }
comment : Components of total free energy in Hartree
kinetic : 5.56075105578985E-01
hartree : 1.95846789328636E-01
xc : -5.73879820394429E-01
Ewald energy : -3.91592085355655E-01
psp_core : 6.17233244879084E-03
local_psp : -1.01083197264131E+00
spherical_terms : -6.36212857051166E-02
total_energy : -1.28183093674010E+00
total_energy_eV : -3.48803936632581E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 4, timimage: 1, image: 5, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.76947814963937E-01
Ewald energy : -3.91592085355655E-01
psp_core : 6.17233244879084E-03
xc_dc : -2.10093663822085E-02
spherical_terms : 1.54905959621726E-03
total_energy_dc : -1.28182787465679E+00
total_energy_dc_eV : -3.48803103397340E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.95990054E-04 sigma(3 2)= -5.11943578E-11
sigma(2 2)= 2.22890122E-03 sigma(3 1)= -2.29873454E-13
sigma(3 3)= 2.22890118E-03 sigma(2 1)= -3.61172145E-12
-Cartesian components of stress tensor (GPa) [Pressure= -5.3485E+01 GPa]
- sigma(1 1)= 2.93030341E+01 sigma(3 2)= -1.50618975E-06
- sigma(2 2)= 6.55765269E+01 sigma(3 1)= -6.76310936E-09
- sigma(3 3)= 6.55765258E+01 sigma(2 1)= -1.06260496E-07
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS) - CELL # 6/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 4, timimage: 1, image: 6, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2822649981871 -1.282E+00 1.989E-04 1.058E-01 1.207E-01 1.207E-01
ETOT 2 -1.2819077873356 3.572E-04 1.294E-08 1.203E-02 3.140E-03 1.238E-01
ETOT 3 -1.2818255557923 8.223E-05 1.340E-05 5.622E-05 1.621E-03 1.254E-01
ETOT 4 -1.2818277553080 -2.200E-06 2.213E-08 5.718E-06 8.847E-04 1.263E-01
ETOT 5 -1.2818278560865 -1.008E-07 6.782E-09 3.940E-07 7.941E-05 1.262E-01
ETOT 6 -1.2818278696808 -1.359E-08 4.009E-10 6.426E-08 1.211E-05 1.262E-01
ETOT 7 -1.2818278746580 -4.977E-09 1.301E-11 3.184E-09 1.246E-06 1.262E-01
ETOT 8 -1.2818278746568 1.173E-12 6.097E-12 4.514E-11 8.411E-07 1.262E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.95990054E-04 sigma(3 2)= -5.11943578E-11
sigma(2 2)= 2.22890122E-03 sigma(3 1)= -2.29873454E-13
sigma(3 3)= 2.22890118E-03 sigma(2 1)= -3.61172145E-12
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 8.411E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 4, timimage: 1, image: 6, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: 1.173E-12, res2: 4.514E-11, residm: 6.097E-12, diffor: 8.411E-07, }
etotal : -1.28182787E+00
entropy : 0.00000000E+00
fermie : -4.38473907E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.95990054E-04, -3.61172145E-12, -2.29873454E-13, ]
- [ -3.61172145E-12, 2.22890122E-03, -5.11943578E-11, ]
- [ -2.29873454E-13, -5.11943578E-11, 2.22890118E-03, ]
pressure_GPa: -5.3485E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 2.8346E-01, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -1.26209491E-01, -5.34253026E-10, -4.76434691E-10, ]
- [ 1.26209491E-01, 5.34253026E-10, 4.76434691E-10, ]
force_length_stats: {min: 1.26209491E-01, max: 1.26209491E-01, mean: 1.26209491E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.31046301
2 0.89924 0.33321312
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010874959859506
Compensation charge over fine fft grid = 0.010862578499939
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03759
Atom # 2
-0.03759
Augmentation waves occupancies Rhoij:
Atom # 1
1.07409
Atom # 2
1.07407
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 60.944E-13; max= 60.968E-13
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.283458919933 0.000000000000 0.000000000000
rms dE/dt= 3.6434E-01; max dE/dt= 6.3088E-01; dE/dt below (all hartree)
1 0.630877483032 -0.000000026328 0.000000006236
2 -0.631217429248 -0.000000031670 0.000000001471
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.75000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.12620949122804 -0.00000000053425 -0.00000000047643
2 0.12620949122804 0.00000000053425 0.00000000047643
frms,max,avg= 7.2867084E-02 1.2620949E-01 3.399E-05 5.800E-09 -7.707E-10 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.48995243338689 -0.00000002747239 -0.00000002449925
2 6.48995243338689 0.00000002747239 0.00000002449925
frms,max,avg= 3.7469758E+00 6.4899524E+00 1.748E-03 2.982E-07 -3.963E-08 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43847 Average Vxc (hartree)= -0.26275
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43847 0.23075
--- !EnergyTerms
iteration_state : {dtset: 4, timimage: 1, image: 6, }
comment : Components of total free energy in Hartree
kinetic : 5.56075105578985E-01
hartree : 1.95846789328636E-01
xc : -5.73879820394429E-01
Ewald energy : -3.91592085355655E-01
psp_core : 6.17233244879084E-03
local_psp : -1.01083197264131E+00
spherical_terms : -6.36212857051166E-02
total_energy : -1.28183093674010E+00
total_energy_eV : -3.48803936632581E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 4, timimage: 1, image: 6, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.76947814963937E-01
Ewald energy : -3.91592085355655E-01
psp_core : 6.17233244879084E-03
xc_dc : -2.10093663822085E-02
spherical_terms : 1.54905959621726E-03
total_energy_dc : -1.28182787465679E+00
total_energy_dc_eV : -3.48803103397340E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.95990054E-04 sigma(3 2)= -5.11943578E-11
sigma(2 2)= 2.22890122E-03 sigma(3 1)= -2.29873454E-13
sigma(3 3)= 2.22890118E-03 sigma(2 1)= -3.61172145E-12
-Cartesian components of stress tensor (GPa) [Pressure= -5.3485E+01 GPa]
- sigma(1 1)= 2.93030341E+01 sigma(3 2)= -1.50618975E-06
- sigma(2 2)= 6.55765269E+01 sigma(3 1)= -6.76310936E-09
- sigma(3 3)= 6.55765258E+01 sigma(2 1)= -1.06260496E-07
------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS):
Moving images of the cell...
This is a PIMD calculation from scratch
In the initial configuration, the temperature is 600.00000 K
At PIMD time step 1, the temperature is 600.36945 K
Energy:
Internal energy (PRIMITIVE estimator) = -1.264727071 Ha
Internal energy (VIRIAL estimator) = -1.278977741 Ha
Stress tensor from PRIMITIVE estimator (Ha/Bohr^3):
0.000904786 -0.000000000 -0.000000000
-0.000000000 0.002137697 -0.000000000
-0.000000000 -0.000000000 0.002137697
Pressure (primitive estimator) = -50.802040056 GPa
Center of mass, in cartes. coordinates :
0.7086472998 0.0000000000 0.0000000000
Center of mass, in reduced coordinates :
0.1417294600 0.0000000000 0.0000000000
Atomic positions:
xred
0.0000000000 0.0000000000 0.0000000000
0.2834589199 0.0000000000 0.0000000000
xred_2img
0.0000000000 0.0000000000 0.0000000000
0.2834589199 0.0000000000 0.0000000000
xred_3img
0.0000000000 0.0000000000 0.0000000000
0.2834589199 0.0000000000 0.0000000000
xred_4img
0.0000000000 0.0000000000 0.0000000000
0.2834589199 0.0000000000 0.0000000000
xred_5img
0.0000000000 0.0000000000 0.0000000000
0.2834589199 0.0000000000 0.0000000000
xred_6img
0.0000000000 0.0000000000 0.0000000000
0.2834589199 0.0000000000 0.0000000000
Velocities:
vel
-0.0000933664 -0.0002004448 0.0002412692
0.0005676337 0.0002058083 0.0008534011
vel_2img
0.0011750114 0.0004968399 0.0001612645
-0.0002754790 0.0012178052 0.0000446950
vel_3img
0.0003245868 -0.0022935051 0.0000177648
-0.0003053257 -0.0021333757 -0.0008470271
vel_4img
-0.0001037080 0.0029567085 0.0007246423
-0.0000675236 0.0000316445 0.0008389271
vel_5img
-0.0007466141 0.0011022208 0.0006089748
-0.0006556613 0.0008493646 -0.0008235555
vel_6img
-0.0008426885 -0.0002079699 -0.0002440709
0.0010231347 -0.0020250964 -0.0015762854
================================================================================
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS) - TIME STEP 2
================================================================================
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS) - CELL # 1/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 4, timimage: 2, image: 1, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2822251363881 -1.282E+00 1.946E-04 5.616E-05 1.265E-01 1.265E-01
ETOT 2 -1.2822433409881 -1.820E-05 9.275E-10 1.763E-05 1.788E-03 1.247E-01
ETOT 3 -1.2822433204412 2.055E-08 4.537E-09 5.676E-06 3.801E-05 1.247E-01
ETOT 4 -1.2822433399216 -1.948E-08 5.940E-09 4.471E-08 5.815E-05 1.248E-01
ETOT 5 -1.2822433432310 -3.309E-09 8.759E-12 2.140E-09 1.603E-05 1.248E-01
ETOT 6 -1.2822433432979 -6.690E-11 3.737E-12 1.533E-10 1.701E-06 1.248E-01
ETOT 7 -1.2822433433024 -4.503E-12 1.126E-13 1.766E-11 2.240E-07 1.248E-01
ETOT 8 -1.2822433433033 -9.261E-13 1.435E-14 7.037E-13 1.305E-07 1.248E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.01228275E-03 sigma(3 2)= -5.93436969E-09
sigma(2 2)= 2.22869067E-03 sigma(3 1)= -3.69681394E-06
sigma(3 3)= 2.22868697E-03 sigma(2 1)= -2.44750170E-06
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 1.305E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 4, timimage: 2, image: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -9.261E-13, res2: 7.037E-13, residm: 1.435E-14, diffor: 1.305E-07, }
etotal : -1.28224334E+00
entropy : 0.00000000E+00
fermie : -4.38225700E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.01228275E-03, -2.44750170E-06, -3.69681394E-06, ]
- [ -2.44750170E-06, 2.22869067E-03, -5.93436969E-09, ]
- [ -3.69681394E-06, -5.93436969E-09, 2.22868697E-03, ]
pressure_GPa: -5.3641E+01
xred :
- [ -9.3366E-05, -2.0044E-04, 2.4127E-04, H]
- [ 2.8403E-01, 2.0581E-04, 8.5340E-04, H]
cartesian_forces: # hartree/bohr
- [ -1.24800233E-01, -1.76201542E-04, -2.65971523E-04, ]
- [ 1.24800233E-01, 1.76201542E-04, 2.65971523E-04, ]
force_length_stats: {min: 1.24800640E-01, max: 1.24800640E-01, mean: 1.24800640E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.30973365
2 0.89924 0.33284178
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010844659035735
Compensation charge over fine fft grid = 0.010832556208227
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03759
Atom # 2
-0.03758
Augmentation waves occupancies Rhoij:
Atom # 1
1.07110
Atom # 2
1.07108
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 14.201E-15; max= 14.351E-15
reduced coordinates (array xred) for 2 atoms
-0.000093366351 -0.000200444766 0.000241269170
0.284026553619 0.000205808306 0.000853401059
rms dE/dt= 3.6027E-01; max dE/dt= 6.2382E-01; dE/dt below (all hartree)
1 0.623820324536 0.000880050949 0.001318299364
2 -0.624182001091 -0.000881964469 -0.001341415863
cartesian coordinates (angstrom) at end:
1 -0.00024703672449 -0.00053035400964 0.00063837072988
2 0.75150189404900 0.00054454532526 0.00225800195165
cartesian forces (hartree/bohr) at end:
1 -0.12480023256272 -0.00017620154177 -0.00026597152268
2 0.12480023256272 0.00017620154177 0.00026597152268
frms,max,avg= 7.2053683E-02 1.2480023E-01 3.617E-05 1.914E-07 2.312E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.41748544524441 -0.00906064681570 -0.01367680444653
2 6.41748544524441 0.00906064681570 0.01367680444653
frms,max,avg= 3.7051491E+00 6.4174854E+00 1.860E-03 9.840E-06 1.189E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43823 Average Vxc (hartree)= -0.26283
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43823 0.23119
--- !EnergyTerms
iteration_state : {dtset: 4, timimage: 2, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 5.54542257106565E-01
hartree : 1.95193673765667E-01
xc : -5.73524236498084E-01
Ewald energy : -3.93039709823685E-01
psp_core : 6.17233244879084E-03
local_psp : -1.00814822023204E+00
spherical_terms : -6.34397087395194E-02
total_energy : -1.28224361197231E+00
total_energy_eV : -3.48916231274113E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 4, timimage: 2, image: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.76451399897154E-01
Ewald energy : -3.93039709823685E-01
psp_core : 6.17233244879084E-03
xc_dc : -2.04688158694828E-02
spherical_terms : 1.54424983818138E-03
total_energy_dc : -1.28224334330335E+00
total_energy_dc_eV : -3.48916158165572E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.01228275E-03 sigma(3 2)= -5.93436969E-09
sigma(2 2)= 2.22869067E-03 sigma(3 1)= -3.69681394E-06
sigma(3 3)= 2.22868697E-03 sigma(2 1)= -2.44750170E-06
-Cartesian components of stress tensor (GPa) [Pressure= -5.3641E+01 GPa]
- sigma(1 1)= 2.97823817E+01 sigma(3 2)= -1.74595155E-04
- sigma(2 2)= 6.55703322E+01 sigma(3 1)= -1.08764003E-01
- sigma(3 3)= 6.55702233E+01 sigma(2 1)= -7.20079739E-02
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS) - CELL # 2/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 4, timimage: 2, image: 2, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2808842694000 -1.281E+00 1.901E-04 3.712E-05 1.308E-01 1.308E-01
ETOT 2 -1.2809024923878 -1.822E-05 1.028E-09 4.237E-05 1.664E-03 1.292E-01
ETOT 3 -1.2809022356409 2.567E-07 5.728E-09 2.229E-05 3.261E-05 1.292E-01
ETOT 4 -1.2809019431927 2.924E-07 3.682E-08 6.325E-08 1.061E-04 1.293E-01
ETOT 5 -1.2809019510987 -7.906E-09 1.597E-11 1.760E-08 4.052E-05 1.294E-01
ETOT 6 -1.2809019514981 -3.994E-10 4.062E-11 6.396E-09 3.530E-06 1.294E-01
ETOT 7 -1.2809019514053 9.286E-11 1.002E-11 1.021E-10 7.991E-07 1.294E-01
ETOT 8 -1.2809019514106 -5.355E-12 9.368E-14 9.650E-12 4.442E-07 1.294E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.59904630E-04 sigma(3 2)= 1.78495729E-09
sigma(2 2)= 2.22936584E-03 sigma(3 1)= 7.25625687E-07
sigma(3 3)= 2.22937509E-03 sigma(2 1)= -4.51417449E-06
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 4.442E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 4, timimage: 2, image: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -5.355E-12, res2: 9.650E-12, residm: 9.368E-14, diffor: 4.442E-07, }
etotal : -1.28090195E+00
entropy : 0.00000000E+00
fermie : -4.39020682E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.59904630E-04, -4.51417449E-06, 7.25625687E-07, ]
- [ -4.51417449E-06, 2.22936584E-03, 1.78495729E-09, ]
- [ 7.25625687E-07, 1.78495729E-09, 2.22937509E-03, ]
pressure_GPa: -5.3141E+01
xred :
- [ 1.1750E-03, 4.9684E-04, 1.6126E-04, H]
- [ 2.8318E-01, 1.2178E-03, 4.4695E-05, H]
cartesian_forces: # hartree/bohr
- [ -1.29355496E-01, -3.27450648E-04, 5.27162263E-05, ]
- [ 1.29355496E-01, 3.27450648E-04, -5.27162263E-05, ]
force_length_stats: {min: 1.29355921E-01, max: 1.29355921E-01, mean: 1.29355921E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.31114438
2 0.89924 0.33491326
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010941655586422
Compensation charge over fine fft grid = 0.010929216817759
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03760
Atom # 2
-0.03759
Augmentation waves occupancies Rhoij:
Atom # 1
1.08068
Atom # 2
1.08066
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 85.688E-15; max= 93.675E-15
reduced coordinates (array xred) for 2 atoms
0.001175011424 0.000496839879 0.000161264510
0.283183440936 0.001217805248 0.000044694990
rms dE/dt= 3.7342E-01; max dE/dt= 6.4661E-01; dE/dt below (all hartree)
1 0.646609448110 0.001619463970 -0.000265234661
2 -0.646945511216 -0.001655042513 0.000261927602
cartesian coordinates (angstrom) at end:
1 0.00310894632586 0.00131458170192 0.00042668751497
2 0.74927111396824 0.00322217390754 0.00011825785092
cartesian forces (hartree/bohr) at end:
1 -0.12935549593254 -0.00032745064837 0.00005271622632
2 0.12935549593254 0.00032745064837 -0.00005271622632
frms,max,avg= 7.4683676E-02 1.2935550E-01 3.361E-05 3.558E-06 3.307E-07 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.65172648610471 -0.01683818793273 0.00271077712122
2 6.65172648610471 0.01683818793273 -0.00271077712122
frms,max,avg= 3.8403887E+00 6.6517265E+00 1.728E-03 1.830E-04 1.701E-05 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43902 Average Vxc (hartree)= -0.26258
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43902 0.22981
--- !EnergyTerms
iteration_state : {dtset: 4, timimage: 2, image: 2, }
comment : Components of total free energy in Hartree
kinetic : 5.59452185451883E-01
hartree : 1.97284160509237E-01
xc : -5.74661567748924E-01
Ewald energy : -3.88393300892129E-01
psp_core : 6.17233244879084E-03
local_psp : -1.01673594514790E+00
spherical_terms : -6.40210054173524E-02
total_energy : -1.28090314079639E+00
total_energy_eV : -3.48551470516903E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 4, timimage: 2, image: 2, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.78041364762612E-01
Ewald energy : -3.88393300892129E-01
psp_core : 6.17233244879084E-03
xc_dc : -2.21992624271264E-02
spherical_terms : 1.55964422247037E-03
total_energy_dc : -1.28090195141061E+00
total_energy_dc_eV : -3.48551146868571E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.59904630E-04 sigma(3 2)= 1.78495729E-09
sigma(2 2)= 2.22936584E-03 sigma(3 1)= 7.25625687E-07
sigma(3 3)= 2.22937509E-03 sigma(2 1)= -4.51417449E-06
-Cartesian components of stress tensor (GPa) [Pressure= -5.3141E+01 GPa]
- sigma(1 1)= 2.82413645E+01 sigma(3 2)= 5.25152477E-05
- sigma(2 2)= 6.55901963E+01 sigma(3 1)= 2.13486412E-02
- sigma(3 3)= 6.55904686E+01 sigma(2 1)= -1.32811576E-01
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS) - CELL # 3/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 4, timimage: 2, image: 3, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2814111378504 -1.281E+00 1.758E-04 6.361E-05 1.289E-01 1.289E-01
ETOT 2 -1.2814293350874 -1.820E-05 9.517E-10 4.153E-05 1.550E-03 1.274E-01
ETOT 3 -1.2814292307880 1.043E-07 1.410E-08 1.268E-05 5.561E-05 1.274E-01
ETOT 4 -1.2814291920184 3.877E-08 1.943E-08 7.468E-08 1.018E-04 1.275E-01
ETOT 5 -1.2814291970178 -4.999E-09 2.140E-11 1.824E-08 2.395E-05 1.276E-01
ETOT 6 -1.2814291972491 -2.313E-10 3.067E-11 1.657E-09 3.572E-06 1.276E-01
ETOT 7 -1.2814291972361 1.301E-11 2.947E-12 8.731E-11 1.668E-07 1.276E-01
ETOT 8 -1.2814291972408 -4.697E-12 8.253E-14 6.496E-12 3.453E-07 1.276E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.80427019E-04 sigma(3 2)= 7.26513101E-10
sigma(2 2)= 2.22908995E-03 sigma(3 1)= 5.33000715E-06
sigma(3 3)= 2.22908652E-03 sigma(2 1)= -9.49829944E-07
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 3.453E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 4, timimage: 2, image: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -4.697E-12, res2: 6.496E-12, residm: 8.253E-14, diffor: 3.453E-07, }
etotal : -1.28142920E+00
entropy : 0.00000000E+00
fermie : -4.38710519E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.80427019E-04, -9.49829944E-07, 5.33000715E-06, ]
- [ -9.49829944E-07, 2.22908995E-03, 7.26513101E-10, ]
- [ 5.33000715E-06, 7.26513101E-10, 2.22908652E-03, ]
pressure_GPa: -5.3336E+01
xred :
- [ 3.2459E-04, -2.2935E-03, 1.7765E-05, H]
- [ 2.8315E-01, -2.1334E-03, -8.4703E-04, H]
cartesian_forces: # hartree/bohr
- [ -1.27562630E-01, -6.93223578E-05, 3.85572659E-04, ]
- [ 1.27562630E-01, 6.93223578E-05, -3.85572659E-04, ]
force_length_stats: {min: 1.27563232E-01, max: 1.27563232E-01, mean: 1.27563232E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.31090772
2 0.89924 0.33374951
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010903762453667
Compensation charge over fine fft grid = 0.010891438797404
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03759
Atom # 2
-0.03759
Augmentation waves occupancies Rhoij:
Atom # 1
1.07694
Atom # 2
1.07691
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 77.504E-15; max= 82.532E-15
reduced coordinates (array xred) for 2 atoms
0.000324586754 -0.002293505066 0.000017764829
0.283153594243 -0.002133375720 -0.000847027076
rms dE/dt= 3.6824E-01; max dE/dt= 6.3765E-01; dE/dt below (all hartree)
1 0.637648568386 0.000387641870 -0.001918165659
2 -0.637977734597 -0.000305581708 0.001937560927
cartesian coordinates (angstrom) at end:
1 0.00085881956280 -0.00606835304339 0.00004700371426
2 0.74919214301949 -0.00564466904272 -0.00224113711871
cartesian forces (hartree/bohr) at end:
1 -0.12756263029833 -0.00006932235778 0.00038557265854
2 0.12756263029833 0.00006932235778 -0.00038557265854
frms,max,avg= 7.3648666E-02 1.2756263E-01 3.292E-05 -8.206E-06 -1.940E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.55953363616733 -0.00356469866243 0.01982694161274
2 6.55953363616733 0.00356469866243 -0.01982694161274
frms,max,avg= 3.7871664E+00 6.5595336E+00 1.693E-03 -4.220E-04 -9.973E-05 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43871 Average Vxc (hartree)= -0.26268
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43871 0.23034
--- !EnergyTerms
iteration_state : {dtset: 4, timimage: 2, image: 3, }
comment : Components of total free energy in Hartree
kinetic : 5.57536003359758E-01
hartree : 1.96468470714352E-01
xc : -5.74218003144232E-01
Ewald energy : -3.90210131456047E-01
psp_core : 6.17233244879084E-03
local_psp : -1.01338534499760E+00
spherical_terms : -6.37938969890380E-02
total_energy : -1.28143057006402E+00
total_energy_eV : -3.48694991319506E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 4, timimage: 2, image: 3, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.77421037217556E-01
Ewald energy : -3.90210131456047E-01
psp_core : 6.17233244879084E-03
xc_dc : -2.15239919702823E-02
spherical_terms : 1.55363095428923E-03
total_energy_dc : -1.28142919724081E+00
total_energy_dc_eV : -3.48694617755312E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.80427019E-04 sigma(3 2)= 7.26513101E-10
sigma(2 2)= 2.22908995E-03 sigma(3 1)= 5.33000715E-06
sigma(3 3)= 2.22908652E-03 sigma(2 1)= -9.49829944E-07
-Cartesian components of stress tensor (GPa) [Pressure= -5.3336E+01 GPa]
- sigma(1 1)= 2.88451539E+01 sigma(3 2)= 2.13747498E-05
- sigma(2 2)= 6.55820796E+01 sigma(3 1)= 1.56814198E-01
- sigma(3 3)= 6.55819785E+01 sigma(2 1)= -2.79449570E-02
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS) - CELL # 4/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 4, timimage: 2, image: 4, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2818382390062 -1.282E+00 1.725E-04 6.140E-05 1.277E-01 1.277E-01
ETOT 2 -1.2818599847046 -2.175E-05 8.696E-10 3.703E-05 1.735E-03 1.259E-01
ETOT 3 -1.2818600646911 -7.999E-08 9.472E-09 1.213E-05 4.877E-05 1.260E-01
ETOT 4 -1.2818601126643 -4.797E-08 1.519E-08 6.374E-08 8.510E-05 1.261E-01
ETOT 5 -1.2818601174482 -4.784E-09 1.371E-11 1.672E-08 2.581E-05 1.261E-01
ETOT 6 -1.2818601175379 -8.974E-11 3.421E-11 1.093E-09 4.011E-06 1.261E-01
ETOT 7 -1.2818601175356 2.339E-12 1.144E-12 1.465E-10 4.371E-07 1.261E-01
ETOT 8 -1.2818601175379 -2.257E-12 2.505E-13 8.687E-12 4.149E-07 1.261E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.97408943E-04 sigma(3 2)= 5.10283831E-09
sigma(2 2)= 2.22873775E-03 sigma(3 1)= -7.07861913E-07
sigma(3 3)= 2.22887391E-03 sigma(2 1)= 1.77781104E-05
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 4.149E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 4, timimage: 2, image: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -2.257E-12, res2: 8.687E-12, residm: 2.505E-13, diffor: 4.149E-07, }
etotal : -1.28186012E+00
entropy : 0.00000000E+00
fermie : -4.38453907E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.97408943E-04, 1.77781104E-05, -7.07861913E-07, ]
- [ 1.77781104E-05, 2.22873775E-03, 5.10283831E-09, ]
- [ -7.07861913E-07, 5.10283831E-09, 2.22887391E-03, ]
pressure_GPa: -5.3497E+01
xred :
- [ -1.0371E-04, 2.9567E-03, 7.2464E-04, H]
- [ 2.8339E-01, 3.1645E-05, 8.3893E-04, H]
cartesian_forces: # hartree/bohr
- [ -1.26092917E-01, 1.28336083E-03, -5.09047831E-05, ]
- [ 1.26092917E-01, -1.28336083E-03, 5.09047831E-05, ]
force_length_stats: {min: 1.26099458E-01, max: 1.26099458E-01, mean: 1.26099458E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.31047581
2 0.89924 0.33307658
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010872554756519
Compensation charge over fine fft grid = 0.010860269352408
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03759
Atom # 2
-0.03759
Augmentation waves occupancies Rhoij:
Atom # 1
1.07385
Atom # 2
1.07383
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 23.921E-14; max= 25.045E-14
reduced coordinates (array xred) for 2 atoms
-0.000103707987 0.002956708519 0.000724642338
0.283391396318 0.000031644505 0.000838927105
rms dE/dt= 3.6402E-01; max dE/dt= 6.3030E-01; dE/dt below (all hartree)
1 0.630296852123 -0.006438044253 0.000239675182
2 -0.630632316477 0.006395564021 -0.000269372649
cartesian coordinates (angstrom) at end:
1 -0.00027439951648 0.00782311380326 0.00191732104759
2 0.74982134020985 0.00008372775308 0.00221970551899
cartesian forces (hartree/bohr) at end:
1 -0.12609291686001 0.00128336082748 -0.00005090478309
2 0.12609291686001 -0.00128336082748 0.00005090478309
frms,max,avg= 7.2803556E-02 1.2609292E-01 3.355E-05 4.248E-06 2.970E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.48395793886756 0.06599306156917 -0.00261762897306
2 6.48395793886756 -0.06599306156917 0.00261762897306
frms,max,avg= 3.7437091E+00 6.4839579E+00 1.725E-03 2.184E-04 1.527E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43845 Average Vxc (hartree)= -0.26275
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43845 0.23079
--- !EnergyTerms
iteration_state : {dtset: 4, timimage: 2, image: 4, }
comment : Components of total free energy in Hartree
kinetic : 5.55955045529501E-01
hartree : 1.95794998752963E-01
xc : -5.73851633908900E-01
Ewald energy : -3.91706816298204E-01
psp_core : 6.17233244879084E-03
local_psp : -1.01061866885993E+00
spherical_terms : -6.36068726925463E-02
total_energy : -1.28186161502832E+00
total_energy_eV : -3.48812284619352E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 4, timimage: 2, image: 4, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.76907813976472E-01
Ewald energy : -3.91706816298204E-01
psp_core : 6.17233244879084E-03
xc_dc : -2.09664975603243E-02
spherical_terms : 1.54867784835264E-03
total_energy_dc : -1.28186011753786E+00
total_energy_dc_eV : -3.48811877131473E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.97408943E-04 sigma(3 2)= 5.10283831E-09
sigma(2 2)= 2.22873775E-03 sigma(3 1)= -7.07861913E-07
sigma(3 3)= 2.22887391E-03 sigma(2 1)= 1.77781104E-05
-Cartesian components of stress tensor (GPa) [Pressure= -5.3497E+01 GPa]
- sigma(1 1)= 2.93447793E+01 sigma(3 2)= 1.50130661E-04
- sigma(2 2)= 6.55717174E+01 sigma(3 1)= -2.08260130E-02
- sigma(3 3)= 6.55757232E+01 sigma(2 1)= 5.23049977E-01
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS) - CELL # 5/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 4, timimage: 2, image: 5, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2818678311801 -1.282E+00 1.852E-04 3.299E-05 1.276E-01 1.276E-01
ETOT 2 -1.2818874383690 -1.961E-05 9.588E-10 3.008E-05 1.722E-03 1.259E-01
ETOT 3 -1.2818873768211 6.155E-08 5.372E-09 1.320E-05 3.767E-05 1.259E-01
ETOT 4 -1.2818873311084 4.571E-08 1.761E-08 6.760E-08 8.464E-05 1.260E-01
ETOT 5 -1.2818873367985 -5.690E-09 9.948E-12 1.325E-08 3.129E-05 1.260E-01
ETOT 6 -1.2818873369784 -1.799E-10 3.072E-11 1.871E-09 2.524E-06 1.260E-01
ETOT 7 -1.2818873369689 9.504E-12 1.932E-12 1.880E-10 4.939E-07 1.260E-01
ETOT 8 -1.2818873369702 -1.269E-12 3.469E-13 8.991E-12 6.424E-07 1.260E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.98421420E-04 sigma(3 2)= -8.33379028E-09
sigma(2 2)= 2.22887691E-03 sigma(3 1)= 8.71377682E-06
sigma(3 3)= 2.22884825E-03 sigma(2 1)= 1.52402896E-06
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 6.424E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 4, timimage: 2, image: 5, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -1.269E-12, res2: 8.991E-12, residm: 3.469E-13, diffor: 6.424E-07, }
etotal : -1.28188734E+00
entropy : 0.00000000E+00
fermie : -4.38438239E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.98421420E-04, 1.52402896E-06, 8.71377682E-06, ]
- [ 1.52402896E-06, 2.22887691E-03, -8.33379028E-09, ]
- [ 8.71377682E-06, -8.33379028E-09, 2.22884825E-03, ]
pressure_GPa: -5.3508E+01
xred :
- [ -7.4661E-04, 1.1022E-03, 6.0897E-04, H]
- [ 2.8280E-01, 8.4936E-04, -8.2356E-04, H]
cartesian_forces: # hartree/bohr
- [ -1.26003030E-01, 1.10115565E-04, 6.28733440E-04, ]
- [ 1.26003030E-01, -1.10115565E-04, -6.28733440E-04, ]
force_length_stats: {min: 1.26004646E-01, max: 1.26004646E-01, mean: 1.26004646E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.31104046
2 0.89924 0.33247602
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010870570192279
Compensation charge over fine fft grid = 0.010858123522828
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03759
Atom # 2
-0.03759
Augmentation waves occupancies Rhoij:
Atom # 1
1.07366
Atom # 2
1.07364
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 33.057E-14; max= 34.686E-14
reduced coordinates (array xred) for 2 atoms
-0.000746614121 0.001102220850 0.000608974754
0.282803258597 0.000849364562 -0.000823555451
rms dE/dt= 3.6374E-01; max dE/dt= 6.2986E-01; dE/dt below (all hartree)
1 0.629860605862 -0.000568458084 -0.003138535874
2 -0.630169689491 0.000532697565 0.003148798528
cartesian coordinates (angstrom) at end:
1 -0.00197545588232 0.00291635076212 0.00161127780262
2 0.74826519482359 0.00224732184051 -0.00217903387296
cartesian forces (hartree/bohr) at end:
1 -0.12600302953536 0.00011011556481 0.00062873344020
2 0.12600302953536 -0.00011011556481 -0.00062873344020
frms,max,avg= 7.2748816E-02 1.2600303E-01 3.091E-05 3.576E-06 -1.026E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.47933574717927 0.00566236953200 0.03233077069291
2 6.47933574717927 -0.00566236953200 -0.03233077069291
frms,max,avg= 3.7408942E+00 6.4793357E+00 1.589E-03 1.839E-04 -5.277E-05 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43844 Average Vxc (hartree)= -0.26276
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43844 0.23082
--- !EnergyTerms
iteration_state : {dtset: 4, timimage: 2, image: 5, }
comment : Components of total free energy in Hartree
kinetic : 5.55855268980265E-01
hartree : 1.95752578428533E-01
xc : -5.73828646147393E-01
Ewald energy : -3.91800199582412E-01
psp_core : 6.17233244879084E-03
local_psp : -1.01044505337926E+00
spherical_terms : -6.35949798976892E-02
total_energy : -1.28188869914917E+00
total_energy_eV : -3.48819654583441E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 4, timimage: 2, image: 5, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.76876477005166E-01
Ewald energy : -3.91800199582412E-01
psp_core : 6.17233244879084E-03
xc_dc : -2.09313556785448E-02
spherical_terms : 1.54836284716500E-03
total_energy_dc : -1.28188733697017E+00
total_energy_dc_eV : -3.48819283915684E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.98421420E-04 sigma(3 2)= -8.33379028E-09
sigma(2 2)= 2.22887691E-03 sigma(3 1)= 8.71377682E-06
sigma(3 3)= 2.22884825E-03 sigma(2 1)= 1.52402896E-06
-Cartesian components of stress tensor (GPa) [Pressure= -5.3508E+01 GPa]
- sigma(1 1)= 2.93745674E+01 sigma(3 2)= -2.45188534E-04
- sigma(2 2)= 6.55758116E+01 sigma(3 1)= 2.56368122E-01
- sigma(3 3)= 6.55749684E+01 sigma(2 1)= 4.48384724E-02
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS) - CELL # 6/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 4, timimage: 2, image: 6, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2829720516292 -1.283E+00 1.771E-04 1.117E-04 1.239E-01 1.239E-01
ETOT 2 -1.2829918326654 -1.978E-05 8.568E-10 1.940E-05 1.738E-03 1.221E-01
ETOT 3 -1.2829921819182 -3.493E-07 5.062E-09 4.451E-06 4.906E-05 1.222E-01
ETOT 4 -1.2829923100507 -1.281E-07 3.046E-09 6.324E-08 5.661E-05 1.223E-01
ETOT 5 -1.2829923139959 -3.945E-09 3.281E-11 4.261E-09 8.705E-06 1.223E-01
ETOT 6 -1.2829923142113 -2.154E-10 4.925E-12 2.757E-10 2.381E-06 1.223E-01
ETOT 7 -1.2829923142318 -2.054E-11 3.215E-14 2.537E-11 4.353E-07 1.223E-01
ETOT 8 -1.2829923142334 -1.548E-12 1.335E-14 6.792E-13 8.898E-08 1.223E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.04195599E-03 sigma(3 2)= -5.90216007E-08
sigma(2 2)= 2.22828323E-03 sigma(3 1)= 7.87921234E-06
sigma(3 3)= 2.22830615E-03 sigma(2 1)= 1.07451710E-05
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 8.898E-08 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 4, timimage: 2, image: 6, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -1.548E-12, res2: 6.792E-13, residm: 1.335E-14, diffor: 8.898E-08, }
etotal : -1.28299231E+00
entropy : 0.00000000E+00
fermie : -4.37772340E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.04195599E-03, 1.07451710E-05, 7.87921234E-06, ]
- [ 1.07451710E-05, 2.22828323E-03, -5.90216007E-08, ]
- [ 7.87921234E-06, -5.90216007E-08, 2.22830615E-03, ]
pressure_GPa: -5.3924E+01
xred :
- [ -8.4269E-04, -2.0797E-04, -2.4407E-04, H]
- [ 2.8448E-01, -2.0251E-03, -1.5763E-03, H]
cartesian_forces: # hartree/bohr
- [ -1.22256338E-01, 7.69548956E-04, 5.64260776E-04, ]
- [ 1.22256338E-01, -7.69548956E-04, -5.64260776E-04, ]
force_length_stats: {min: 1.22260062E-01, max: 1.22260062E-01, mean: 1.22260062E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.30893886
2 0.89924 0.33161700
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010789701603530
Compensation charge over fine fft grid = 0.010777895341140
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03758
Atom # 2
-0.03758
Augmentation waves occupancies Rhoij:
Atom # 1
1.06567
Atom # 2
1.06565
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 12.412E-15; max= 13.354E-15
reduced coordinates (array xred) for 2 atoms
-0.000842688481 -0.000207969948 -0.000244070860
0.284482054645 -0.002025096368 -0.001576285369
rms dE/dt= 3.5293E-01; max dE/dt= 6.1110E-01; dE/dt below (all hartree)
1 0.611095434163 -0.003823359994 -0.002801738825
2 -0.611467943813 0.003872129570 0.002840868939
cartesian coordinates (angstrom) at end:
1 -0.00222965769054 -0.00055026478242 -0.00064578368066
2 0.75270709785501 -0.00535817421554 -0.00417067145856
cartesian forces (hartree/bohr) at end:
1 -0.12225633779758 0.00076954895643 0.00056426077639
2 0.12225633779758 -0.00076954895643 -0.00056426077639
frms,max,avg= 7.0586880E-02 1.2225634E-01 3.725E-05 -4.877E-06 -3.913E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.28667312787709 0.03957179506700 0.02901545330050
2 6.28667312787709 -0.03957179506700 -0.02901545330050
frms,max,avg= 3.6297230E+00 6.2866731E+00 1.916E-03 -2.508E-04 -2.012E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43777 Average Vxc (hartree)= -0.26297
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43777 0.23198
--- !EnergyTerms
iteration_state : {dtset: 4, timimage: 2, image: 6, }
comment : Components of total free energy in Hartree
kinetic : 5.51748183328506E-01
hartree : 1.94003798513400E-01
xc : -5.72876180054184E-01
Ewald energy : -3.95671406271894E-01
psp_core : 6.17233244879084E-03
local_psp : -1.00325867963037E+00
spherical_terms : -6.31104119554167E-02
total_energy : -1.28299236362116E+00
total_energy_eV : -3.49119976959442E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 4, timimage: 2, image: 6, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.75544680386204E-01
Ewald energy : -3.95671406271894E-01
psp_core : 6.17233244879084E-03
xc_dc : -1.94840847146428E-02
spherical_terms : 1.53552469059148E-03
total_energy_dc : -1.28299231423336E+00
total_energy_dc_eV : -3.49119963520336E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.04195599E-03 sigma(3 2)= -5.90216007E-08
sigma(2 2)= 2.22828323E-03 sigma(3 1)= 7.87921234E-06
sigma(3 3)= 2.22830615E-03 sigma(2 1)= 1.07451710E-05
-Cartesian components of stress tensor (GPa) [Pressure= -5.3924E+01 GPa]
- sigma(1 1)= 3.06553983E+01 sigma(3 2)= -1.73647515E-03
- sigma(2 2)= 6.55583451E+01 sigma(3 1)= 2.31814391E-01
- sigma(3 3)= 6.55590193E+01 sigma(2 1)= 3.16133793E-01
------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS):
Moving images of the cell...
At PIMD time step 2, the temperature is 591.01750 K
Energy:
Internal energy (PRIMITIVE estimator) = -1.264796569 Ha
Internal energy (VIRIAL estimator) = -1.279032402 Ha
Stress tensor from PRIMITIVE estimator (Ha/Bohr^3):
0.000907211 0.000003681 0.000003041
0.000003681 0.002137778 0.000000023
0.000003041 0.000000023 0.002137688
Pressure (primitive estimator) = -50.826536006 GPa
Center of mass, in cartes. coordinates :
0.7086472998 0.0000000000 0.0000000000
Center of mass, in reduced coordinates :
0.1417294600 0.0000000000 0.0000000000
Atomic positions:
xred
-0.0000933664 -0.0002004448 0.0002412692
0.2840265536 0.0002058083 0.0008534011
xred_2img
0.0011750114 0.0004968399 0.0001612645
0.2831834409 0.0012178052 0.0000446950
xred_3img
0.0003245868 -0.0022935051 0.0000177648
0.2831535942 -0.0021333757 -0.0008470271
xred_4img
-0.0001037080 0.0029567085 0.0007246423
0.2833913963 0.0000316445 0.0008389271
xred_5img
-0.0007466141 0.0011022208 0.0006089748
0.2828032586 0.0008493646 -0.0008235555
xred_6img
-0.0008426885 -0.0002079699 -0.0002440709
0.2844820546 -0.0020250964 -0.0015762854
Velocities:
vel
-0.0001219992 -0.0002006585 0.0002414251
0.0005963816 0.0002059911 0.0008528406
vel_2img
0.0011431554 0.0004968399 0.0001614546
-0.0002461108 0.0012149285 0.0000447303
vel_3img
0.0002957443 -0.0022687440 0.0000179318
-0.0002764251 -0.0021137551 -0.0008465624
vel_4img
-0.0001326977 0.0029031315 0.0007245686
-0.0000388037 0.0000312971 0.0008383637
vel_5img
-0.0007752755 0.0011005458 0.0006092772
-0.0006268637 0.0008487028 -0.0008233429
vel_6img
-0.0008701542 -0.0002079316 -0.0002441083
0.0010496107 -0.0020086751 -0.0015692098
================================================================================
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS) - TIME STEP 3
================================================================================
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS) - CELL # 1/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 4, timimage: 3, image: 1, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2827076047628 -1.283E+00 2.033E-04 6.187E-05 1.362E-03 1.248E-01
ETOT 2 -1.2827260694740 -1.846E-05 1.025E-09 1.742E-05 1.793E-03 1.231E-01
ETOT 3 -1.2827260579062 1.157E-08 4.423E-09 5.433E-06 3.862E-05 1.231E-01
ETOT 4 -1.2827260819391 -2.403E-08 5.355E-09 4.573E-08 5.639E-05 1.231E-01
ETOT 5 -1.2827260851347 -3.196E-09 9.557E-12 2.522E-09 1.481E-05 1.232E-01
ETOT 6 -1.2827260852184 -8.375E-11 4.508E-12 1.629E-10 1.852E-06 1.232E-01
ETOT 7 -1.2827260852227 -4.258E-12 1.174E-13 2.398E-11 2.457E-07 1.232E-01
ETOT 8 -1.2827260852238 -1.079E-12 2.734E-14 1.499E-12 1.563E-07 1.232E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.03132379E-03 sigma(3 2)= -2.33246208E-08
sigma(2 2)= 2.22844490E-03 sigma(3 1)= -7.29027696E-06
sigma(3 3)= 2.22843059E-03 sigma(2 1)= -4.83644514E-06
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 1.563E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 4, timimage: 3, image: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -1.079E-12, res2: 1.499E-12, residm: 2.734E-14, diffor: 1.563E-07, }
etotal : -1.28272609E+00
entropy : 0.00000000E+00
fermie : -4.37934432E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.03132379E-03, -4.83644514E-06, -7.29027696E-06, ]
- [ -4.83644514E-06, 2.22844490E-03, -2.33246208E-08, ]
- [ -7.29027696E-06, -2.33246208E-08, 2.22843059E-03, ]
pressure_GPa: -5.3823E+01
xred :
- [ -2.4400E-04, -4.0132E-04, 4.8285E-04, H]
- [ 2.8465E-01, 4.1198E-04, 1.7057E-03, H]
cartesian_forces: # hartree/bohr
- [ -1.23162742E-01, -3.47118475E-04, -5.22838386E-04, ]
- [ 1.23162742E-01, 3.47118475E-04, 5.22838386E-04, ]
force_length_stats: {min: 1.23164341E-01, max: 1.23164341E-01, mean: 1.23164341E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.30891610
2 0.89924 0.33235987
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010809319004370
Compensation charge over fine fft grid = 0.010797474111001
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03758
Atom # 2
-0.03758
Augmentation waves occupancies Rhoij:
Atom # 1
1.06761
Atom # 2
1.06759
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 26.465E-15; max= 27.338E-15
reduced coordinates (array xred) for 2 atoms
-0.000243998382 -0.000401317028 0.000482850141
0.284651683123 0.000411982126 0.001705681190
rms dE/dt= 3.5554E-01; max dE/dt= 6.1562E-01; dE/dt below (all hartree)
1 0.615621538918 0.001733727459 0.002591325239
2 -0.616005882060 -0.001737457294 -0.002637058626
cartesian coordinates (angstrom) at end:
1 -0.00064559191443 -0.00106183912247 0.00127756644989
2 0.75315591547793 0.00109005775824 0.00451303805434
cartesian forces (hartree/bohr) at end:
1 -0.12316274209780 -0.00034711847524 -0.00052283838649
2 0.12316274209780 0.00034711847524 0.00052283838649
frms,max,avg= 7.1108965E-02 1.2316274E-01 3.843E-05 3.730E-07 4.573E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.33328230708085 -0.01784954816911 -0.02688542854933
2 6.33328230708085 0.01784954816911 0.02688542854933
frms,max,avg= 3.6565697E+00 6.3332823E+00 1.976E-03 1.918E-05 2.352E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43793 Average Vxc (hartree)= -0.26292
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43793 0.23169
--- !EnergyTerms
iteration_state : {dtset: 4, timimage: 3, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 5.52746327938986E-01
hartree : 1.94429153679476E-01
xc : -5.73107844315083E-01
Ewald energy : -3.94732086414889E-01
psp_core : 6.17233244879084E-03
local_psp : -1.00500649315269E+00
spherical_terms : -6.32279514233033E-02
total_energy : -1.28272656123871E+00
total_energy_eV : -3.49047648452843E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 4, timimage: 3, image: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.75868863971341E-01
Ewald energy : -3.94732086414889E-01
psp_core : 6.17233244879084E-03
xc_dc : -1.98361067002673E-02
spherical_terms : 1.53863941395160E-03
total_energy_dc : -1.28272608522375E+00
total_energy_dc_eV : -3.49047518922587E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.03132379E-03 sigma(3 2)= -2.33246208E-08
sigma(2 2)= 2.22844490E-03 sigma(3 1)= -7.29027696E-06
sigma(3 3)= 2.22843059E-03 sigma(2 1)= -4.83644514E-06
-Cartesian components of stress tensor (GPa) [Pressure= -5.3823E+01 GPa]
- sigma(1 1)= 3.03425883E+01 sigma(3 2)= -6.86233921E-04
- sigma(2 2)= 6.55631014E+01 sigma(3 1)= -2.14487317E-01
- sigma(3 3)= 6.55626804E+01 sigma(2 1)= -1.42293105E-01
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS) - CELL # 2/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 4, timimage: 3, image: 2, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2800169060202 -1.280E+00 1.935E-04 3.327E-05 7.619E-03 1.338E-01
ETOT 2 -1.2800357982127 -1.889E-05 9.328E-10 4.177E-05 1.703E-03 1.321E-01
ETOT 3 -1.2800355618116 2.364E-07 4.960E-09 2.294E-05 3.104E-05 1.322E-01
ETOT 4 -1.2800352671955 2.946E-07 3.716E-08 6.980E-08 1.051E-04 1.323E-01
ETOT 5 -1.2800352753436 -8.148E-09 1.752E-11 1.797E-08 4.296E-05 1.323E-01
ETOT 6 -1.2800352757474 -4.039E-10 4.955E-11 7.912E-09 3.613E-06 1.323E-01
ETOT 7 -1.2800352756278 1.197E-10 1.108E-11 1.755E-10 7.458E-07 1.323E-01
ETOT 8 -1.2800352756306 -2.814E-12 3.260E-13 8.496E-12 5.827E-07 1.323E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.26475600E-04 sigma(3 2)= 7.47592082E-09
sigma(2 2)= 2.22980073E-03 sigma(3 1)= 1.48534807E-06
sigma(3 3)= 2.22983886E-03 sigma(2 1)= -9.19486167E-06
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 5.827E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 4, timimage: 3, image: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -2.814E-12, res2: 8.496E-12, residm: 3.260E-13, diffor: 5.827E-07, }
etotal : -1.28003528E+00
entropy : 0.00000000E+00
fermie : -4.39523721E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.26475600E-04, -9.19486167E-06, 1.48534807E-06, ]
- [ -9.19486167E-06, 2.22980073E-03, 7.47592082E-09, ]
- [ 1.48534807E-06, 7.47592082E-09, 2.22983886E-03, ]
pressure_GPa: -5.2822E+01
xred :
- [ 2.2863E-03, 9.9368E-04, 3.2291E-04, H]
- [ 2.8297E-01, 2.4299E-03, 8.9461E-05, H]
cartesian_forces: # hartree/bohr
- [ -1.32302442E-01, -6.70470548E-04, 1.08501681E-04, ]
- [ 1.32302442E-01, 6.70470548E-04, -1.08501681E-04, ]
force_length_stats: {min: 1.32304185E-01, max: 1.32304185E-01, mean: 1.32304185E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.31171901
2 0.89924 0.33650148
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.011003360456578
Compensation charge over fine fft grid = 0.010990906715524
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03761
Atom # 2
-0.03760
Augmentation waves occupancies Rhoij:
Atom # 1
1.08678
Atom # 2
1.08675
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 30.940E-14; max= 32.599E-14
reduced coordinates (array xred) for 2 atoms
0.002286310866 0.000993679752 0.000322909270
0.282966698282 0.002429856945 0.000089460600
rms dE/dt= 3.8193E-01; max dE/dt= 6.6135E-01; dE/dt below (all hartree)
1 0.661347271265 0.003316850042 -0.000545749595
2 -0.661677144029 -0.003387855435 0.000539267216
cartesian coordinates (angstrom) at end:
1 0.00604931800912 0.00262916338607 0.00085438113126
2 0.74869763760310 0.00642912457615 0.00023670255216
cartesian forces (hartree/bohr) at end:
1 -0.13230244152944 -0.00067047054770 0.00010850168111
2 0.13230244152944 0.00067047054770 -0.00010850168111
frms,max,avg= 7.6385857E-02 1.3230244E-01 3.299E-05 7.101E-06 6.482E-07 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.80326450881221 -0.03447697887228 0.00557938030243
2 6.80326450881221 0.03447697887228 -0.00557938030243
frms,max,avg= 3.9279184E+00 6.8032645E+00 1.696E-03 3.651E-04 3.333E-05 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43952 Average Vxc (hartree)= -0.26242
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43952 0.22894
--- !EnergyTerms
iteration_state : {dtset: 4, timimage: 3, image: 2, }
comment : Components of total free energy in Hartree
kinetic : 5.62563734294949E-01
hartree : 1.98608674084686E-01
xc : -5.75381300183053E-01
Ewald energy : -3.85433674445153E-01
psp_core : 6.17233244879084E-03
local_psp : -1.02217535840090E+00
spherical_terms : -6.43908714696155E-02
total_energy : -1.28003646367029E+00
total_energy_eV : -3.48315635677293E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 4, timimage: 3, image: 2, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.79047442731208E-01
Ewald energy : -3.85433674445153E-01
psp_core : 6.17233244879084E-03
xc_dc : -2.32959248833733E-02
spherical_terms : 1.56943398036935E-03
total_energy_dc : -1.28003527563057E+00
total_energy_dc_eV : -3.48315312395245E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.26475600E-04 sigma(3 2)= 7.47592082E-09
sigma(2 2)= 2.22980073E-03 sigma(3 1)= 1.48534807E-06
sigma(3 3)= 2.22983886E-03 sigma(2 1)= -9.19486167E-06
-Cartesian components of stress tensor (GPa) [Pressure= -5.2822E+01 GPa]
- sigma(1 1)= 2.72578486E+01 sigma(3 2)= 2.19949147E-04
- sigma(2 2)= 6.56029914E+01 sigma(3 1)= 4.37004417E-02
- sigma(3 3)= 6.56041131E+01 sigma(2 1)= -2.70522125E-01
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS) - CELL # 3/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 4, timimage: 3, image: 3, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2810858712384 -1.281E+00 1.661E-04 5.728E-05 3.789E-03 1.300E-01
ETOT 2 -1.2811026197604 -1.675E-05 8.703E-10 3.755E-05 1.497E-03 1.285E-01
ETOT 3 -1.2811025487290 7.103E-08 1.251E-08 1.155E-05 5.297E-05 1.286E-01
ETOT 4 -1.2811025244619 2.427E-08 1.763E-08 6.956E-08 9.709E-05 1.287E-01
ETOT 5 -1.2811025291592 -4.697E-09 1.607E-11 1.869E-08 2.371E-05 1.287E-01
ETOT 6 -1.2811025293332 -1.741E-10 3.384E-11 1.468E-09 3.516E-06 1.287E-01
ETOT 7 -1.2811025293234 9.805E-12 2.567E-12 8.325E-11 3.342E-07 1.287E-01
ETOT 8 -1.2811025293273 -3.873E-12 8.410E-14 4.541E-12 3.274E-07 1.287E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.67740696E-04 sigma(3 2)= 2.84073514E-09
sigma(2 2)= 2.22921896E-03 sigma(3 1)= 1.07473740E-05
sigma(3 3)= 2.22919910E-03 sigma(2 1)= -1.84821306E-06
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 3.274E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 4, timimage: 3, image: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -3.873E-12, res2: 4.541E-12, residm: 8.410E-14, diffor: 3.274E-07, }
etotal : -1.28110253E+00
entropy : 0.00000000E+00
fermie : -4.38902961E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.67740696E-04, -1.84821306E-06, 1.07473740E-05, ]
- [ -1.84821306E-06, 2.22921896E-03, 2.84073514E-09, ]
- [ 1.07473740E-05, 2.84073514E-09, 2.22919910E-03, ]
pressure_GPa: -5.3214E+01
xred :
- [ 5.9149E-04, -4.5375E-03, 3.5864E-05, H]
- [ 2.8291E-01, -4.2275E-03, -1.6931E-03, H]
cartesian_forces: # hartree/bohr
- [ -1.28671363E-01, -1.35987209E-04, 7.78965415E-04, ]
- [ 1.28671363E-01, 1.35987209E-04, -7.78965415E-04, ]
force_length_stats: {min: 1.28673792E-01, max: 1.28673792E-01, mean: 1.28673792E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.31120835
2 0.89924 0.33229743
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010927284796726
Compensation charge over fine fft grid = 0.010915232506316
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03760
Atom # 2
-0.03759
Augmentation waves occupancies Rhoij:
Atom # 1
1.07926
Atom # 2
1.07924
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 77.562E-15; max= 84.097E-15
reduced coordinates (array xred) for 2 atoms
0.000591488580 -0.004537487916 0.000035863669
0.282906069690 -0.004227510232 -0.001693124809
rms dE/dt= 3.7145E-01; max dE/dt= 6.4320E-01; dE/dt below (all hartree)
1 0.643196187174 0.000757102429 -0.003875835324
2 -0.643517438510 -0.000602769659 0.003913818829
cartesian coordinates (angstrom) at end:
1 0.00156501137823 -0.01200567594584 0.00009489118045
2 0.74853722125755 -0.01118551032053 -0.00447981530084
cartesian forces (hartree/bohr) at end:
1 -0.12867136256843 -0.00013598720881 0.00077896541534
2 0.12867136256843 0.00013598720881 -0.00077896541534
frms,max,avg= 7.4289849E-02 1.2867136E-01 3.213E-05 -1.543E-05 -3.798E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.61654693702357 -0.00699274284490 0.04005600881240
2 6.61654693702357 0.00699274284490 -0.04005600881240
frms,max,avg= 3.8201373E+00 6.6165469E+00 1.652E-03 -7.936E-04 -1.953E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43890 Average Vxc (hartree)= -0.26262
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43890 0.23001
--- !EnergyTerms
iteration_state : {dtset: 4, timimage: 3, image: 3, }
comment : Components of total free energy in Hartree
kinetic : 5.58725873810722E-01
hartree : 1.96974993468115E-01
xc : -5.74493390705335E-01
Ewald energy : -3.89082967658135E-01
psp_core : 6.17233244879084E-03
local_psp : -1.01546563428037E+00
spherical_terms : -6.39348731749400E-02
total_energy : -1.28110366609115E+00
total_energy_eV : -3.48606036224597E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 4, timimage: 3, image: 3, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.77805922822278E-01
Ewald energy : -3.89082967658135E-01
psp_core : 6.17233244879084E-03
xc_dc : -2.19433351339711E-02
spherical_terms : 1.55736383828084E-03
total_energy_dc : -1.28110252932731E+00
total_energy_dc_eV : -3.48605726895424E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.67740696E-04 sigma(3 2)= 2.84073514E-09
sigma(2 2)= 2.22921896E-03 sigma(3 1)= 1.07473740E-05
sigma(3 3)= 2.22919910E-03 sigma(2 1)= -1.84821306E-06
-Cartesian components of stress tensor (GPa) [Pressure= -5.3214E+01 GPa]
- sigma(1 1)= 2.84719095E+01 sigma(3 2)= 8.35772992E-05
- sigma(2 2)= 6.55858752E+01 sigma(3 1)= 3.16198607E-01
- sigma(3 3)= 6.55852909E+01 sigma(2 1)= -5.43762963E-02
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS) - CELL # 4/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 4, timimage: 3, image: 4, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2819598725010 -1.282E+00 1.600E-04 5.974E-05 2.350E-03 1.273E-01
ETOT 2 -1.2819822717840 -2.240E-05 7.226E-10 3.579E-05 1.794E-03 1.255E-01
ETOT 3 -1.2819823561350 -8.435E-08 8.760E-09 1.205E-05 4.739E-05 1.256E-01
ETOT 4 -1.2819824110003 -5.487E-08 1.484E-08 6.349E-08 8.397E-05 1.256E-01
ETOT 5 -1.2819824158366 -4.836E-09 1.343E-11 1.602E-08 2.585E-05 1.257E-01
ETOT 6 -1.2819824159146 -7.803E-11 3.239E-11 9.073E-10 3.925E-06 1.257E-01
ETOT 7 -1.2819824159149 -2.431E-13 9.318E-13 1.355E-10 4.733E-07 1.257E-01
ETOT 8 -1.2819824159170 -2.126E-12 2.073E-13 5.103E-12 3.815E-07 1.257E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.00262228E-03 sigma(3 2)= 1.98652152E-08
sigma(2 2)= 2.22825530E-03 sigma(3 1)= -1.40459249E-06
sigma(3 3)= 2.22877408E-03 sigma(2 1)= 3.47922742E-05
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 3.815E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 4, timimage: 3, image: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -2.126E-12, res2: 5.103E-12, residm: 2.073E-13, diffor: 3.815E-07, }
etotal : -1.28198242E+00
entropy : 0.00000000E+00
fermie : -4.38378487E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.00262228E-03, 3.47922742E-05, -1.40459249E-06, ]
- [ 3.47922742E-05, 2.22825530E-03, 1.98652152E-08, ]
- [ -1.40459249E-06, 1.98652152E-08, 2.22877408E-03, ]
pressure_GPa: -5.3543E+01
xred :
- [ -2.6540E-04, 5.8063E-03, 1.4491E-03, H]
- [ 2.8338E-01, 6.2594E-05, 1.6767E-03, H]
cartesian_forces: # hartree/bohr
- [ -1.25658291E-01, 2.50946935E-03, -1.01060033E-04, ]
- [ 1.25658291E-01, -2.50946935E-03, 1.01060033E-04, ]
force_length_stats: {min: 1.25683387E-01, max: 1.25683387E-01, mean: 1.25683387E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.31032618
2 0.89924 0.33278986
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010863615391714
Compensation charge over fine fft grid = 0.010851523821335
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03759
Atom # 2
-0.03759
Augmentation waves occupancies Rhoij:
Atom # 1
1.07297
Atom # 2
1.07295
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 19.575E-14; max= 20.731E-14
reduced coordinates (array xred) for 2 atoms
-0.000265395358 0.005806262955 0.001449137222
0.283381312513 0.000062594194 0.001676727389
rms dE/dt= 3.6282E-01; max dE/dt= 6.2813E-01; dE/dt below (all hartree)
1 0.628126575744 -0.012587406684 0.000476220477
2 -0.628456338365 0.012507286800 -0.000534379855
cartesian coordinates (angstrom) at end:
1 -0.00070220587378 0.01536271011447 0.00383425195107
2 0.74979465961005 0.00016561710444 0.00443642959719
cartesian forces (hartree/bohr) at end:
1 -0.12565829141087 0.00250946934841 -0.00010106003323
2 0.12565829141087 -0.00250946934841 0.00010106003323
frms,max,avg= 7.2563338E-02 1.2565829E-01 3.298E-05 8.012E-06 5.816E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.46160860155659 0.12904209141294 -0.00519671541473
2 6.46160860155659 -0.12904209141294 0.00519671541473
frms,max,avg= 3.7313565E+00 6.4616086E+00 1.696E-03 4.120E-04 2.991E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43838 Average Vxc (hartree)= -0.26278
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43838 0.23091
--- !EnergyTerms
iteration_state : {dtset: 4, timimage: 3, image: 4, }
comment : Components of total free energy in Hartree
kinetic : 5.55500638537905E-01
hartree : 1.95600224554191E-01
xc : -5.73745675208228E-01
Ewald energy : -3.92139772996497E-01
psp_core : 6.17233244879084E-03
local_psp : -1.00981799503082E+00
spherical_terms : -6.35533026802970E-02
total_energy : -1.28198355037495E+00
total_energy_eV : -3.48845464914585E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 4, timimage: 3, image: 4, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.76756974368547E-01
Ewald energy : -3.92139772996497E-01
psp_core : 6.17233244879084E-03
xc_dc : -2.08052599217332E-02
spherical_terms : 1.54725892100716E-03
total_energy_dc : -1.28198241591698E+00
total_energy_dc_eV : -3.48845156212871E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.00262228E-03 sigma(3 2)= 1.98652152E-08
sigma(2 2)= 2.22825530E-03 sigma(3 1)= -1.40459249E-06
sigma(3 3)= 2.22877408E-03 sigma(2 1)= 3.47922742E-05
-Cartesian components of stress tensor (GPa) [Pressure= -5.3543E+01 GPa]
- sigma(1 1)= 2.94981610E+01 sigma(3 2)= 5.84454712E-04
- sigma(2 2)= 6.55575234E+01 sigma(3 1)= -4.13245309E-02
- sigma(3 3)= 6.55727864E+01 sigma(2 1)= 1.02362388E+00
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS) - CELL # 5/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 4, timimage: 3, image: 5, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2820034000032 -1.282E+00 1.843E-04 3.486E-05 1.199E-03 1.271E-01
ETOT 2 -1.2820236697839 -2.027E-05 9.342E-10 2.980E-05 1.758E-03 1.254E-01
ETOT 3 -1.2820236180621 5.172E-08 5.506E-09 1.269E-05 3.859E-05 1.254E-01
ETOT 4 -1.2820235857177 3.234E-08 1.634E-08 6.990E-08 8.300E-05 1.255E-01
ETOT 5 -1.2820235912931 -5.575E-09 8.256E-12 1.274E-08 3.008E-05 1.255E-01
ETOT 6 -1.2820235914690 -1.759E-10 2.743E-11 1.390E-09 2.459E-06 1.255E-01
ETOT 7 -1.2820235914661 2.853E-12 1.357E-12 1.674E-10 5.491E-07 1.255E-01
ETOT 8 -1.2820235914676 -1.455E-12 2.934E-13 9.068E-12 6.051E-07 1.255E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.00392552E-03 sigma(3 2)= -3.28453214E-08
sigma(2 2)= 2.22879993E-03 sigma(3 1)= 1.73646820E-05
sigma(3 3)= 2.22868467E-03 sigma(2 1)= 3.02839148E-06
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 6.051E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 4, timimage: 3, image: 5, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -1.455E-12, res2: 9.068E-12, residm: 2.934E-13, diffor: 6.051E-07, }
etotal : -1.28202359E+00
entropy : 0.00000000E+00
fermie : -4.38356145E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.00392552E-03, 3.02839148E-06, 1.73646820E-05, ]
- [ 3.02839148E-06, 2.22879993E-03, -3.28453214E-08, ]
- [ 1.73646820E-05, -3.28453214E-08, 2.22868467E-03, ]
pressure_GPa: -5.3560E+01
xred :
- [ -1.5506E-03, 2.2011E-03, 1.2186E-03, H]
- [ 2.8221E-01, 1.6974E-03, -1.6467E-03, H]
cartesian_forces: # hartree/bohr
- [ -1.25532954E-01, 2.18392757E-04, 1.25187948E-03, ]
- [ 1.25532954E-01, -2.18392757E-04, -1.25187948E-03, ]
force_length_stats: {min: 1.25539386E-01, max: 1.25539386E-01, mean: 1.25539386E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.31150713
2 0.89924 0.33161854
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010860641477546
Compensation charge over fine fft grid = 0.010848186423073
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03759
Atom # 2
-0.03759
Augmentation waves occupancies Rhoij:
Atom # 1
1.07268
Atom # 2
1.07266
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 28.270E-14; max= 29.343E-14
reduced coordinates (array xred) for 2 atoms
-0.001550551082 0.002201091579 0.001218554481
0.282205192549 0.001697405671 -0.001646685770
rms dE/dt= 3.6240E-01; max dE/dt= 6.2753E-01; dE/dt below (all hartree)
1 0.627525300459 -0.001127754721 -0.006249304538
2 -0.627804235028 0.001056172848 0.006269490245
cartesian coordinates (angstrom) at end:
1 -0.00410258146766 0.00582383748806 0.00322415629378
2 0.74668278021298 0.00449114197394 -0.00435694289486
cartesian forces (hartree/bohr) at end:
1 -0.12553295354871 0.00021839275693 0.00125187947828
2 0.12553295354871 -0.00021839275693 -0.00125187947828
frms,max,avg= 7.2480198E-02 1.2553295E-01 2.789E-05 7.158E-06 -2.019E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.45516347008811 0.01123020614763 0.06437422564132
2 6.45516347008811 -0.01123020614763 -0.06437422564132
frms,max,avg= 3.7270813E+00 6.4551635E+00 1.434E-03 3.681E-04 -1.038E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43836 Average Vxc (hartree)= -0.26279
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43836 0.23096
--- !EnergyTerms
iteration_state : {dtset: 4, timimage: 3, image: 5, }
comment : Components of total free energy in Hartree
kinetic : 5.55351465734247E-01
hartree : 1.95537606139335E-01
xc : -5.73711745937298E-01
Ewald energy : -3.92277031895033E-01
psp_core : 6.17233244879084E-03
local_psp : -1.00956204963031E+00
spherical_terms : -6.35354814694068E-02
total_energy : -1.28202490460967E+00
total_energy_eV : -3.48856717974137E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 4, timimage: 3, image: 5, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.76712290958480E-01
Ewald energy : -3.92277031895033E-01
psp_core : 6.17233244879084E-03
xc_dc : -2.07533879284308E-02
spherical_terms : 1.54678686559787E-03
total_energy_dc : -1.28202359146756E+00
total_energy_dc_eV : -3.48856360649995E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.00392552E-03 sigma(3 2)= -3.28453214E-08
sigma(2 2)= 2.22879993E-03 sigma(3 1)= 1.73646820E-05
sigma(3 3)= 2.22868467E-03 sigma(2 1)= 3.02839148E-06
-Cartesian components of stress tensor (GPa) [Pressure= -5.3560E+01 GPa]
- sigma(1 1)= 2.95365034E+01 sigma(3 2)= -9.66342555E-04
- sigma(2 2)= 6.55735467E+01 sigma(3 1)= 5.10886496E-01
- sigma(3 3)= 6.55701558E+01 sigma(2 1)= 8.90983385E-02
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS) - CELL # 6/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 4, timimage: 3, image: 6, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2841745897114 -1.284E+00 1.684E-04 1.150E-04 6.441E-03 1.198E-01
ETOT 2 -1.2841936458714 -1.906E-05 9.327E-10 1.814E-05 1.702E-03 1.181E-01
ETOT 3 -1.2841940212904 -3.754E-07 4.498E-09 4.029E-06 4.784E-05 1.181E-01
ETOT 4 -1.2841941503722 -1.291E-07 2.467E-09 6.268E-08 5.335E-05 1.182E-01
ETOT 5 -1.2841941542819 -3.910E-09 3.390E-11 3.743E-09 7.250E-06 1.182E-01
ETOT 6 -1.2841941544945 -2.126E-10 3.781E-12 2.826E-10 2.230E-06 1.182E-01
ETOT 7 -1.2841941545158 -2.129E-11 2.681E-14 2.060E-11 4.153E-07 1.182E-01
ETOT 8 -1.2841941545172 -1.387E-12 8.973E-15 7.330E-13 6.882E-08 1.182E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.09022795E-03 sigma(3 2)= -2.18183855E-07
sigma(2 2)= 2.22760489E-03 sigma(3 1)= 1.51435649E-05
sigma(3 3)= 2.22768933E-03 sigma(2 1)= 2.05804627E-05
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 6.882E-08 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 4, timimage: 3, image: 6, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -1.387E-12, res2: 7.330E-13, residm: 8.973E-15, diffor: 6.882E-08, }
etotal : -1.28419415E+00
entropy : 0.00000000E+00
fermie : -4.37030032E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.09022795E-03, 2.05804627E-05, 1.51435649E-05, ]
- [ 2.05804627E-05, 2.22760489E-03, -2.18183855E-07, ]
- [ 1.51435649E-05, -2.18183855E-07, 2.22768933E-03, ]
pressure_GPa: -5.4385E+01
xred :
- [ -1.7403E-03, -4.1586E-04, -4.8822E-04, H]
- [ 2.8556E-01, -4.0174E-03, -3.1384E-03, H]
cartesian_forces: # hartree/bohr
- [ -1.18172709E-01, 1.46219667E-03, 1.07576568E-03, ]
- [ 1.18172709E-01, -1.46219667E-03, -1.07576568E-03, ]
force_length_stats: {min: 1.18186651E-01, max: 1.18186651E-01, mean: 1.18186651E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.30731516
2 0.89924 0.32455509
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010700261507429
Compensation charge over fine fft grid = 0.010689174086124
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03757
Atom # 2
-0.03757
Augmentation waves occupancies Rhoij:
Atom # 1
1.05684
Atom # 2
1.05682
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 80.763E-16; max= 89.730E-16
reduced coordinates (array xred) for 2 atoms
-0.001740308429 -0.000415863116 -0.000488216682
0.285558141235 -0.004017350223 -0.003138419614
rms dE/dt= 3.4118E-01; max dE/dt= 5.9068E-01; dE/dt below (all hartree)
1 0.590675928267 -0.007270611184 -0.005347462680
2 -0.591051165724 0.007351355521 0.005410194155
cartesian coordinates (angstrom) at end:
1 -0.00460465778305 -0.00110032641444 -0.00129176570401
2 0.75555430034404 -0.01062945088365 -0.00830390065451
cartesian forces (hartree/bohr) at end:
1 -0.11817270939908 0.00146219667053 0.00107576568350
2 0.11817270939908 -0.00146219667053 -0.00107576568350
frms,max,avg= 6.8235095E-02 1.1817271E-01 3.752E-05 -8.074E-06 -6.273E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.07668453031608 0.07518916959140 0.05531809095685
2 6.07668453031608 -0.07518916959140 -0.05531809095685
frms,max,avg= 3.5087894E+00 6.0766845E+00 1.930E-03 -4.152E-04 -3.226E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43703 Average Vxc (hartree)= -0.26320
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43703 0.23328
--- !EnergyTerms
iteration_state : {dtset: 4, timimage: 3, image: 6, }
comment : Components of total free energy in Hartree
kinetic : 5.47182801210898E-01
hartree : 1.92059181988857E-01
xc : -5.71815915596007E-01
Ewald energy : -3.99952659205437E-01
psp_core : 6.17233244879084E-03
local_psp : -9.95265332231323E-01
spherical_terms : -6.25745952962853E-02
total_energy : -1.28419418668051E+00
total_energy_eV : -3.49447009645438E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 4, timimage: 3, image: 6, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.74060064254091E-01
Ewald energy : -3.99952659205437E-01
psp_core : 6.17233244879084E-03
xc_dc : -1.78750843919875E-02
spherical_terms : 1.52132088553306E-03
total_energy_dc : -1.28419415451719E+00
total_energy_dc_eV : -3.49447000893354E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.09022795E-03 sigma(3 2)= -2.18183855E-07
sigma(2 2)= 2.22760489E-03 sigma(3 1)= 1.51435649E-05
sigma(3 3)= 2.22768933E-03 sigma(2 1)= 2.05804627E-05
-Cartesian components of stress tensor (GPa) [Pressure= -5.4385E+01 GPa]
- sigma(1 1)= 3.20756084E+01 sigma(3 2)= -6.41918956E-03
- sigma(2 2)= 6.55383876E+01 sigma(3 1)= 4.45538988E-01
- sigma(3 3)= 6.55408720E+01 sigma(2 1)= 6.05498015E-01
------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS):
Moving images of the cell...
At PIMD time step 3, the temperature is 565.22909 K
Energy:
Internal energy (PRIMITIVE estimator) = -1.264955711 Ha
Internal energy (VIRIAL estimator) = -1.279147676 Ha
Stress tensor from PRIMITIVE estimator (Ha/Bohr^3):
0.000912575 0.000007054 0.000006007
0.000007054 0.002138038 0.000000095
0.000006007 0.000000095 0.002137683
Pressure (primitive estimator) = -50.881645141 GPa
Center of mass, in cartes. coordinates :
0.7086444348 0.0000013936 0.0000061405
Center of mass, in reduced coordinates :
0.1417288870 0.0000002787 0.0000012281
Atomic positions:
xred
-0.0002439984 -0.0004013170 0.0004828501
0.2846516831 0.0004119821 0.0017056812
xred_2img
0.0022863109 0.0009936798 0.0003229093
0.2829666983 0.0024298569 0.0000894606
xred_3img
0.0005914886 -0.0045374879 0.0000358637
0.2829060697 -0.0042275102 -0.0016931248
xred_4img
-0.0002653954 0.0058062630 0.0014491372
0.2833813125 0.0000625942 0.0016767274
xred_5img
-0.0015505511 0.0022010916 0.0012185545
0.2822051925 0.0016974057 -0.0016466858
xred_6img
-0.0017403084 -0.0004158631 -0.0004882167
0.2855581412 -0.0040173502 -0.0031384196
Velocities:
vel
-0.0001791265 -0.0002013009 0.0002418970
0.0006536951 0.0002065421 0.0008511616
vel_2img
0.0010769924 0.0004968411 0.0001620278
-0.0001867874 0.0012063683 0.0000448360
vel_3img
0.0002380231 -0.0021970121 0.0000184359
-0.0002185247 -0.0020566231 -0.0008451728
vel_4img
-0.0001908757 0.0027516051 0.0007243480
0.0000185708 0.0000302684 0.0008366769
vel_5img
-0.0008322071 0.0010955394 0.0006101839
-0.0005694203 0.0008467247 -0.0008227035
vel_6img
-0.0009234693 -0.0002078351 -0.0002442342
0.0010998231 -0.0019606859 -0.0015482828
================================================================================
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS) - TIME STEP 4
================================================================================
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS) - CELL # 1/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 4, timimage: 4, image: 1, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2832541391917 -1.283E+00 2.130E-04 6.797E-05 1.801E-03 1.230E-01
ETOT 2 -1.2832728919736 -1.875E-05 1.147E-09 1.730E-05 1.797E-03 1.212E-01
ETOT 3 -1.2832728884843 3.489E-09 4.276E-09 5.236E-06 3.918E-05 1.212E-01
ETOT 4 -1.2832729161295 -2.765E-08 4.814E-09 4.751E-08 5.464E-05 1.213E-01
ETOT 5 -1.2832729192975 -3.168E-09 9.531E-12 2.916E-09 1.365E-05 1.213E-01
ETOT 6 -1.2832729193867 -8.919E-11 5.546E-12 1.726E-10 2.007E-06 1.213E-01
ETOT 7 -1.2832729193909 -4.157E-12 1.113E-13 3.158E-11 2.817E-07 1.213E-01
ETOT 8 -1.2832729193921 -1.201E-12 4.453E-14 2.415E-12 1.884E-07 1.213E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.05304142E-03 sigma(3 2)= -5.08151096E-08
sigma(2 2)= 2.22817353E-03 sigma(3 1)= -1.07513504E-05
sigma(3 3)= 2.22814282E-03 sigma(2 1)= -7.15686688E-06
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 1.884E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 4, timimage: 4, image: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -1.201E-12, res2: 2.415E-12, residm: 4.453E-14, diffor: 1.884E-07, }
etotal : -1.28327292E+00
entropy : 0.00000000E+00
fermie : -4.37601087E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.05304142E-03, -7.15686688E-06, -1.07513504E-05, ]
- [ -7.15686688E-06, 2.22817353E-03, -5.08151096E-08, ]
- [ -1.07513504E-05, -5.08151096E-08, 2.22814282E-03, ]
pressure_GPa: -5.4030E+01
xred :
- [ -4.5162E-04, -6.0305E-04, 7.2506E-04, H]
- [ 2.8533E-01, 6.1889E-04, 2.5557E-03, H]
cartesian_forces: # hartree/bohr
- [ -1.21307909E-01, -5.11842534E-04, -7.68242255E-04, ]
- [ 1.21307909E-01, 5.11842534E-04, 7.68242255E-04, ]
force_length_stats: {min: 1.21311422E-01, max: 1.21311422E-01, mean: 1.21311422E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.30801203
2 0.89924 0.32636418
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010768988944649
Compensation charge over fine fft grid = 0.010757464067939
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03758
Atom # 2
-0.03758
Augmentation waves occupancies Rhoij:
Atom # 1
1.06363
Atom # 2
1.06361
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 42.331E-15; max= 44.532E-15
reduced coordinates (array xred) for 2 atoms
-0.000451619297 -0.000603046503 0.000725063094
0.285333943789 0.000618892541 0.002555724285
rms dE/dt= 3.5020E-01; max dE/dt= 6.0634E-01; dE/dt below (all hartree)
1 0.606337109957 0.002557225248 0.003808128173
2 -0.606741985023 -0.002561200093 -0.003874294374
cartesian coordinates (angstrom) at end:
1 -0.00119493319365 -0.00159559232482 0.00191843432150
2 0.75496109944995 0.00163751913644 0.00676215521553
cartesian forces (hartree/bohr) at end:
1 -0.12130790949793 -0.00051184253412 -0.00076824225470
2 0.12130790949793 0.00051184253412 0.00076824225470
frms,max,avg= 7.0039182E-02 1.2130791E-01 4.049E-05 3.975E-07 6.617E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.23790298791931 -0.02631999913377 -0.03950460176831
2 6.23790298791931 0.02631999913377 0.03950460176831
frms,max,avg= 3.6015592E+00 6.2379030E+00 2.082E-03 2.044E-05 3.402E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43760 Average Vxc (hartree)= -0.26302
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43760 0.23228
--- !EnergyTerms
iteration_state : {dtset: 4, timimage: 4, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 5.50692701087634E-01
hartree : 1.93554810663707E-01
xc : -5.72631382872966E-01
Ewald energy : -3.96662725746966E-01
psp_core : 6.17233244879084E-03
local_psp : -1.00141297721745E+00
spherical_terms : -6.29863162944868E-02
total_energy : -1.28327355793173E+00
total_energy_eV : -3.49196493822684E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 4, timimage: 4, image: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.75202174930000E-01
Ewald energy : -3.96662725746966E-01
psp_core : 6.17233244879084E-03
xc_dc : -1.91125869643671E-02
spherical_terms : 1.53223580044476E-03
total_energy_dc : -1.28327291939210E+00
total_energy_dc_eV : -3.49196320067212E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.05304142E-03 sigma(3 2)= -5.08151096E-08
sigma(2 2)= 2.22817353E-03 sigma(3 1)= -1.07513504E-05
sigma(3 3)= 2.22814282E-03 sigma(2 1)= -7.15686688E-06
-Cartesian components of stress tensor (GPa) [Pressure= -5.4030E+01 GPa]
- sigma(1 1)= 3.09815430E+01 sigma(3 2)= -1.49503189E-03
- sigma(2 2)= 6.55551175E+01 sigma(3 1)= -3.16315597E-01
- sigma(3 3)= 6.55542138E+01 sigma(2 1)= -2.10562258E-01
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS) - CELL # 2/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 4, timimage: 4, image: 2, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2792178451539 -1.279E+00 1.973E-04 2.988E-05 7.230E-03 1.366E-01
ETOT 2 -1.2792374401281 -1.959E-05 8.533E-10 4.107E-05 1.743E-03 1.348E-01
ETOT 3 -1.2792372175109 2.226E-07 4.523E-09 2.304E-05 3.033E-05 1.349E-01
ETOT 4 -1.2792369292764 2.882E-07 3.644E-08 7.734E-08 1.043E-04 1.350E-01
ETOT 5 -1.2792369373963 -8.120E-09 1.908E-11 1.757E-08 4.377E-05 1.350E-01
ETOT 6 -1.2792369377777 -3.814E-10 4.941E-11 7.617E-09 3.438E-06 1.350E-01
ETOT 7 -1.2792369376568 1.209E-10 1.039E-11 2.074E-10 6.779E-07 1.350E-01
ETOT 8 -1.2792369376585 -1.661E-12 4.109E-13 9.317E-12 6.101E-07 1.350E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 8.95980588E-04 sigma(3 2)= 1.72155561E-08
sigma(2 2)= 2.23019769E-03 sigma(3 1)= 2.27741984E-06
sigma(3 3)= 2.23028227E-03 sigma(2 1)= -1.39812966E-05
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 6.101E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 4, timimage: 4, image: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -1.661E-12, res2: 9.317E-12, residm: 4.109E-13, diffor: 6.101E-07, }
etotal : -1.27923694E+00
entropy : 0.00000000E+00
fermie : -4.39979936E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 8.95980588E-04, -1.39812966E-05, 2.27741984E-06, ]
- [ -1.39812966E-05, 2.23019769E-03, 1.72155561E-08, ]
- [ 2.27741984E-06, 1.72155561E-08, 2.23028227E-03, ]
pressure_GPa: -5.2531E+01
xred :
- [ 3.3290E-03, 1.4905E-03, 4.8532E-04, H]
- [ 2.8281E-01, 3.6305E-03, 1.3437E-04, H]
cartesian_forces: # hartree/bohr
- [ -1.35018953E-01, -1.02390907E-03, 1.67194095E-04, ]
- [ 1.35018953E-01, 1.02390907E-03, -1.67194095E-04, ]
force_length_stats: {min: 1.35022938E-01, max: 1.35022938E-01, mean: 1.35022938E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.31218482
2 0.89924 0.33612568
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.011059561098007
Compensation charge over fine fft grid = 0.011047174072850
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03761
Atom # 2
-0.03761
Augmentation waves occupancies Rhoij:
Atom # 1
1.09233
Atom # 2
1.09230
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 39.579E-14; max= 41.088E-14
reduced coordinates (array xred) for 2 atoms
0.003328996144 0.001490522110 0.000485320163
0.282809866225 0.003630541927 0.000134367005
rms dE/dt= 3.8978E-01; max dE/dt= 6.7493E-01; dE/dt below (all hartree)
1 0.674932756255 0.005068119699 -0.000840722084
2 -0.675256770091 -0.005170971002 0.000831218870
cartesian coordinates (angstrom) at end:
1 0.00880814443452 0.00394375164884 0.00128410184548
2 0.74828267785235 0.00960600021338 0.00035551978210
cartesian forces (hartree/bohr) at end:
1 -0.13501895263461 -0.00102390907011 0.00016719409537
2 0.13501895263461 0.00102390907011 -0.00016719409537
frms,max,avg= 7.7955530E-02 1.3501895E-01 3.240E-05 1.029E-05 9.503E-07 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.94295311452494 -0.05265151690638 0.00859746533750
2 6.94295311452494 0.05265151690638 -0.00859746533750
frms,max,avg= 4.0086342E+00 6.9429531E+00 1.666E-03 5.289E-04 4.887E-05 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43998 Average Vxc (hartree)= -0.26228
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43998 0.22817
--- !EnergyTerms
iteration_state : {dtset: 4, timimage: 4, image: 2, }
comment : Components of total free energy in Hartree
kinetic : 5.65388906619257E-01
hartree : 1.99811187901574E-01
xc : -5.76034182144489E-01
Ewald energy : -3.82736001106041E-01
psp_core : 6.17233244879084E-03
local_psp : -1.02711265493495E+00
spherical_terms : -6.47277923187688E-02
total_energy : -1.27923820353463E+00
total_energy_eV : -3.48098418047576E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 4, timimage: 4, image: 2, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.79959871856559E-01
Ewald energy : -3.82736001106041E-01
psp_core : 6.17233244879084E-03
xc_dc : -2.42917451646772E-02
spherical_terms : 1.57834802000936E-03
total_energy_dc : -1.27923693765848E+00
total_energy_dc_eV : -3.48098073585157E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 8.95980588E-04 sigma(3 2)= 1.72155561E-08
sigma(2 2)= 2.23019769E-03 sigma(3 1)= 2.27741984E-06
sigma(3 3)= 2.23028227E-03 sigma(2 1)= -1.39812966E-05
-Cartesian components of stress tensor (GPa) [Pressure= -5.2531E+01 GPa]
- sigma(1 1)= 2.63606545E+01 sigma(3 2)= 5.06499062E-04
- sigma(2 2)= 6.56146702E+01 sigma(3 1)= 6.70039938E-02
- sigma(3 3)= 6.56171588E+01 sigma(2 1)= -4.11343877E-01
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS) - CELL # 3/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 4, timimage: 4, image: 3, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2808345720049 -1.281E+00 1.578E-04 4.998E-05 3.254E-03 1.308E-01
ETOT 2 -1.2808499775105 -1.541E-05 8.029E-10 3.353E-05 1.451E-03 1.294E-01
ETOT 3 -1.2808499312477 4.626E-08 1.049E-08 1.074E-05 4.918E-05 1.294E-01
ETOT 4 -1.2808499161539 1.509E-08 1.639E-08 6.352E-08 9.206E-05 1.295E-01
ETOT 5 -1.2808499206812 -4.527E-09 1.146E-11 1.953E-08 2.424E-05 1.295E-01
ETOT 6 -1.2808499208026 -1.214E-10 3.750E-11 1.371E-09 3.461E-06 1.295E-01
ETOT 7 -1.2808499207939 8.704E-12 2.355E-12 8.258E-11 4.672E-07 1.295E-01
ETOT 8 -1.2808499207971 -3.254E-12 8.612E-14 3.161E-12 3.002E-07 1.295E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.57987433E-04 sigma(3 2)= 6.37719801E-09
sigma(2 2)= 2.22928941E-03 sigma(3 1)= 1.62157974E-05
sigma(3 3)= 2.22923806E-03 sigma(2 1)= -2.63734373E-06
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 3.002E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 4, timimage: 4, image: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -3.254E-12, res2: 3.161E-12, residm: 8.612E-14, diffor: 3.002E-07, }
etotal : -1.28084992E+00
entropy : 0.00000000E+00
fermie : -4.39050886E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.57987433E-04, -2.63734373E-06, 1.62157974E-05, ]
- [ -2.63734373E-06, 2.22928941E-03, 6.37719801E-09, ]
- [ 1.62157974E-05, 6.37719801E-09, 2.22923806E-03, ]
pressure_GPa: -5.3120E+01
xred :
- [ 8.0063E-04, -6.6875E-03, 5.4637E-05, H]
- [ 2.8272E-01, -6.2466E-03, -2.5374E-03, H]
cartesian_forces: # hartree/bohr
- [ -1.29527995E-01, -1.95599322E-04, 1.17692311E-03, ]
- [ 1.29527995E-01, 1.95599322E-04, -1.17692311E-03, ]
force_length_stats: {min: 1.29533489E-01, max: 1.29533489E-01, mean: 1.29533489E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.31137050
2 0.89924 0.32716511
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010945410956562
Compensation charge over fine fft grid = 0.010933786309039
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03760
Atom # 2
-0.03760
Augmentation waves occupancies Rhoij:
Atom # 1
1.08105
Atom # 2
1.08103
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 79.215E-15; max= 86.117E-15
reduced coordinates (array xred) for 2 atoms
0.000800633025 -0.006687529231 0.000054636647
0.282716544880 -0.006246621867 -0.002537372758
rms dE/dt= 3.7393E-01; max dE/dt= 6.4748E-01; dE/dt below (all hartree)
1 0.647483339792 0.001083708106 -0.005857901106
2 -0.647796606786 -0.000872285112 0.005911329972
cartesian coordinates (angstrom) at end:
1 0.00211838374762 -0.01769444025349 0.00014456234190
2 0.74803576020797 -0.01652784961396 -0.00671359916547
cartesian forces (hartree/bohr) at end:
1 -0.12952799465782 -0.00019559932185 0.00117692310779
2 0.12952799465782 0.00019559932185 -0.00117692310779
frms,max,avg= 7.4786195E-02 1.2952799E-01 3.133E-05 -2.114E-05 -5.343E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.66059672645644 -0.01005812068860 0.06051981442136
2 6.66059672645644 0.01005812068860 -0.06051981442136
frms,max,avg= 3.8456604E+00 6.6605967E+00 1.611E-03 -1.087E-03 -2.747E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43905 Average Vxc (hartree)= -0.26257
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43905 0.22976
--- !EnergyTerms
iteration_state : {dtset: 4, timimage: 4, image: 3, }
comment : Components of total free energy in Hartree
kinetic : 5.59641693884111E-01
hartree : 1.97364873193203E-01
xc : -5.74705223323214E-01
Ewald energy : -3.88214567361775E-01
psp_core : 6.17233244879084E-03
local_psp : -1.01706645012198E+00
spherical_terms : -6.40435139610063E-02
total_energy : -1.28085085524187E+00
total_energy_eV : -3.48537242893957E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 4, timimage: 4, image: 3, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.78101772244837E-01
Ewald energy : -3.88214567361775E-01
psp_core : 6.17233244879084E-03
xc_dc : -2.22661537468399E-02
spherical_terms : 1.56024010754641E-03
total_energy_dc : -1.28084992079712E+00
total_energy_dc_eV : -3.48536988618609E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.57987433E-04 sigma(3 2)= 6.37719801E-09
sigma(2 2)= 2.22928941E-03 sigma(3 1)= 1.62157974E-05
sigma(3 3)= 2.22923806E-03 sigma(2 1)= -2.63734373E-06
-Cartesian components of stress tensor (GPa) [Pressure= -5.3120E+01 GPa]
- sigma(1 1)= 2.81849586E+01 sigma(3 2)= 1.87623612E-04
- sigma(2 2)= 6.55879477E+01 sigma(3 1)= 4.77085149E-01
- sigma(3 3)= 6.55864369E+01 sigma(2 1)= -7.75933184E-02
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS) - CELL # 4/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 4, timimage: 4, image: 4, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2821673796017 -1.282E+00 1.494E-04 5.691E-05 2.215E-03 1.266E-01
ETOT 2 -1.2821902529044 -2.287E-05 5.946E-10 3.401E-05 1.849E-03 1.248E-01
ETOT 3 -1.2821903267091 -7.380E-08 7.986E-09 1.182E-05 4.579E-05 1.248E-01
ETOT 4 -1.2821903826793 -5.597E-08 1.440E-08 6.240E-08 8.271E-05 1.249E-01
ETOT 5 -1.2821903875532 -4.874E-09 1.313E-11 1.482E-08 2.603E-05 1.249E-01
ETOT 6 -1.2821903876255 -7.227E-11 2.823E-11 6.239E-10 3.694E-06 1.249E-01
ETOT 7 -1.2821903876300 -4.496E-12 6.070E-13 1.040E-10 5.198E-07 1.249E-01
ETOT 8 -1.2821903876322 -2.199E-12 1.155E-13 1.710E-12 3.036E-07 1.249E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.01141275E-03 sigma(3 2)= 4.24931202E-08
sigma(2 2)= 2.22752175E-03 sigma(3 1)= -2.07942619E-06
sigma(3 3)= 2.22861115E-03 sigma(2 1)= 5.03986170E-05
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 3.036E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 4, timimage: 4, image: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -2.199E-12, res2: 1.710E-12, residm: 1.155E-13, diffor: 3.036E-07, }
etotal : -1.28219039E+00
entropy : 0.00000000E+00
fermie : -4.38250287E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.01141275E-03, 5.03986170E-05, -2.07942619E-06, ]
- [ 5.03986170E-05, 2.22752175E-03, 4.24931202E-08, ]
- [ -2.07942619E-06, 4.24931202E-08, 2.22861115E-03, ]
pressure_GPa: -5.3620E+01
xred :
- [ -4.8546E-04, 8.4599E-03, 2.1733E-03, H]
- [ 2.8343E-01, 9.2181E-05, 2.5123E-03, H]
cartesian_forces: # hartree/bohr
- [ -1.24923474E-01, 3.62996254E-03, -1.49694293E-04, ]
- [ 1.24923474E-01, -3.62996254E-03, 1.49694293E-04, ]
force_length_stats: {min: 1.24976291E-01, max: 1.24976291E-01, mean: 1.24976291E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.31002818
2 0.89924 0.33236164
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010848388150925
Compensation charge over fine fft grid = 0.010836594839009
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03759
Atom # 2
-0.03758
Augmentation waves occupancies Rhoij:
Atom # 1
1.07147
Atom # 2
1.07145
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 10.856E-14; max= 11.548E-14
reduced coordinates (array xred) for 2 atoms
-0.000485459376 0.008459918775 0.002173338363
0.283428538006 0.000092181213 0.002512280864
rms dE/dt= 3.6078E-01; max dE/dt= 6.2446E-01; dE/dt below (all hartree)
1 0.624455374430 -0.018204306281 0.000706320476
2 -0.624779362158 0.018095319081 -0.000790622458
cartesian coordinates (angstrom) at end:
1 -0.00128447018759 0.02238398101176 0.00575040564045
2 0.74991961288371 0.00024390098361 0.00664720887502
cartesian forces (hartree/bohr) at end:
1 -0.12492347365875 0.00362996253622 -0.00014969429340
2 0.12492347365875 -0.00362996253622 0.00014969429340
frms,max,avg= 7.2155095E-02 1.2492347E-01 3.240E-05 1.090E-05 8.430E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.42382275667258 0.18666016292314 -0.00769758941462
2 6.42382275667258 -0.18666016292314 0.00769758941462
frms,max,avg= 3.7103639E+00 6.4238228E+00 1.666E-03 5.604E-04 4.335E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43825 Average Vxc (hartree)= -0.26282
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43825 0.23113
--- !EnergyTerms
iteration_state : {dtset: 4, timimage: 4, image: 4, }
comment : Components of total free energy in Hartree
kinetic : 5.54726334511996E-01
hartree : 1.95268578064387E-01
xc : -5.73565211286065E-01
Ewald energy : -3.92876256427715E-01
psp_core : 6.17233244879084E-03
local_psp : -1.00845468881612E+00
spherical_terms : -6.34620546491530E-02
total_energy : -1.28219096615388E+00
total_energy_eV : -3.48901905618375E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 4, timimage: 4, image: 4, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.76500573357406E-01
Ewald energy : -3.92876256427715E-01
psp_core : 6.17233244879084E-03
xc_dc : -2.05307321032163E-02
spherical_terms : 1.54484180734604E-03
total_energy_dc : -1.28219038763220E+00
total_energy_dc_eV : -3.48901748194620E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.01141275E-03 sigma(3 2)= 4.24931202E-08
sigma(2 2)= 2.22752175E-03 sigma(3 1)= -2.07942619E-06
sigma(3 3)= 2.22861115E-03 sigma(2 1)= 5.03986170E-05
-Cartesian components of stress tensor (GPa) [Pressure= -5.3620E+01 GPa]
- sigma(1 1)= 2.97567854E+01 sigma(3 2)= 1.25019055E-03
- sigma(2 2)= 6.55359414E+01 sigma(3 1)= -6.11788205E-02
- sigma(3 3)= 6.55679927E+01 sigma(2 1)= 1.48277826E+00
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS) - CELL # 5/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 4, timimage: 4, image: 5, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2822141914363 -1.282E+00 1.839E-04 3.740E-05 1.194E-03 1.265E-01
ETOT 2 -1.2822351433838 -2.095E-05 9.197E-10 2.957E-05 1.793E-03 1.247E-01
ETOT 3 -1.2822351005468 4.284E-08 5.654E-09 1.218E-05 3.955E-05 1.247E-01
ETOT 4 -1.2822350803834 2.016E-08 1.512E-08 7.189E-08 8.128E-05 1.248E-01
ETOT 5 -1.2822350858327 -5.449E-09 6.599E-12 1.214E-08 2.876E-05 1.248E-01
ETOT 6 -1.2822350860050 -1.723E-10 2.449E-11 1.018E-09 2.421E-06 1.248E-01
ETOT 7 -1.2822350860065 -1.477E-12 9.325E-13 1.469E-10 5.725E-07 1.248E-01
ETOT 8 -1.2822350860081 -1.637E-12 2.423E-13 8.407E-12 5.391E-07 1.248E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.01246020E-03 sigma(3 2)= -7.29495674E-08
sigma(2 2)= 2.22867597E-03 sigma(3 1)= 2.59028818E-05
sigma(3 3)= 2.22841766E-03 sigma(2 1)= 4.48995774E-06
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 5.391E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 4, timimage: 4, image: 5, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -1.637E-12, res2: 8.407E-12, residm: 2.423E-13, diffor: 5.391E-07, }
etotal : -1.28223509E+00
entropy : 0.00000000E+00
fermie : -4.38228303E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.01246020E-03, 4.48995774E-06, 2.59028818E-05, ]
- [ 4.48995774E-06, 2.22867597E-03, -7.29495674E-08, ]
- [ 2.59028818E-05, -7.29495674E-08, 2.22841766E-03, ]
pressure_GPa: -5.3640E+01
xred :
- [ -2.4110E-03, 3.2933E-03, 1.8293E-03, H]
- [ 2.8166E-01, 2.5428E-03, -2.4690E-03, H]
cartesian_forces: # hartree/bohr
- [ -1.24805037E-01, 3.23366743E-04, 1.86464183E-03, ]
- [ 1.24805037E-01, -3.23366743E-04, -1.86464183E-03, ]
force_length_stats: {min: 1.24819384E-01, max: 1.24819384E-01, mean: 1.24819384E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.31186190
2 0.89924 0.32698508
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010845199973483
Compensation charge over fine fft grid = 0.010832840579656
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03759
Atom # 2
-0.03758
Augmentation waves occupancies Rhoij:
Atom # 1
1.07115
Atom # 2
1.07113
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 23.634E-14; max= 24.226E-14
reduced coordinates (array xred) for 2 atoms
-0.002411028231 0.003293299567 0.001829342589
0.281664418011 0.002542814003 -0.002468962359
rms dE/dt= 3.6032E-01; max dE/dt= 6.2390E-01; dE/dt below (all hartree)
1 0.623898590586 -0.001669088184 -0.009309271996
2 -0.624151779198 0.001564579246 0.009337146276
cartesian coordinates (angstrom) at end:
1 -0.00637930594588 0.00871369535996 0.00484023202482
2 0.74525195241184 0.00672799608034 -0.00653259304726
cartesian forces (hartree/bohr) at end:
1 -0.12480503697835 0.00032336674300 0.00186464182721
2 0.12480503697835 -0.00032336674300 -0.00186464182721
frms,max,avg= 7.2064505E-02 1.2480504E-01 2.532E-05 1.045E-05 -2.787E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.41773249820849 0.01662818509266 0.09588372986951
2 6.41773249820849 -0.01662818509266 -0.09588372986951
frms,max,avg= 3.7057055E+00 6.4177325E+00 1.302E-03 5.374E-04 -1.433E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43823 Average Vxc (hartree)= -0.26283
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43823 0.23118
--- !EnergyTerms
iteration_state : {dtset: 4, timimage: 4, image: 5, }
comment : Components of total free energy in Hartree
kinetic : 5.54567400157105E-01
hartree : 1.95203126206839E-01
xc : -5.73529754192684E-01
Ewald energy : -3.93018632302198E-01
psp_core : 6.17233244879084E-03
local_psp : -1.00818781482575E+00
spherical_terms : -6.34429501783574E-02
total_energy : -1.28223629268625E+00
total_energy_eV : -3.48914239595089E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 4, timimage: 4, image: 5, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.76456605216500E-01
Ewald energy : -3.93018632302198E-01
psp_core : 6.17233244879084E-03
xc_dc : -2.04765166468033E-02
spherical_terms : 1.54433570858462E-03
total_energy_dc : -1.28223508600813E+00
total_energy_dc_eV : -3.48913911241272E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.01246020E-03 sigma(3 2)= -7.29495674E-08
sigma(2 2)= 2.22867597E-03 sigma(3 1)= 2.59028818E-05
sigma(3 3)= 2.22841766E-03 sigma(2 1)= 4.48995774E-06
-Cartesian components of stress tensor (GPa) [Pressure= -5.3640E+01 GPa]
- sigma(1 1)= 2.97876026E+01 sigma(3 2)= -2.14625001E-03
- sigma(2 2)= 6.55698998E+01 sigma(3 1)= 7.62088966E-01
- sigma(3 3)= 6.55623000E+01 sigma(2 1)= 1.32099095E-01
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS) - CELL # 6/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 4, timimage: 4, image: 6, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2854022135365 -1.285E+00 1.605E-04 1.177E-04 6.685E-03 1.156E-01
ETOT 2 -1.2854205669879 -1.835E-05 1.024E-09 1.693E-05 1.667E-03 1.139E-01
ETOT 3 -1.2854209603573 -3.934E-07 3.942E-09 3.661E-06 4.653E-05 1.140E-01
ETOT 4 -1.2854210883383 -1.280E-07 1.988E-09 6.179E-08 5.014E-05 1.140E-01
ETOT 5 -1.2854210922208 -3.882E-09 3.440E-11 3.264E-09 5.941E-06 1.140E-01
ETOT 6 -1.2854210924257 -2.048E-10 2.846E-12 2.845E-10 2.056E-06 1.140E-01
ETOT 7 -1.2854210924471 -2.140E-11 2.399E-14 1.686E-11 3.840E-07 1.140E-01
ETOT 8 -1.2854210924483 -1.227E-12 6.146E-15 7.622E-13 5.559E-08 1.140E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.14034901E-03 sigma(3 2)= -4.65640958E-07
sigma(2 2)= 2.22690749E-03 sigma(3 1)= 2.17263969E-05
sigma(3 3)= 2.22707812E-03 sigma(2 1)= 2.93397947E-05
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 5.559E-08 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 4, timimage: 4, image: 6, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -1.227E-12, res2: 7.622E-13, residm: 6.146E-15, diffor: 5.559E-08, }
etotal : -1.28542109E+00
entropy : 0.00000000E+00
fermie : -4.36252539E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.14034901E-03, 2.93397947E-05, 2.17263969E-05, ]
- [ 2.93397947E-05, 2.22690749E-03, -4.65640958E-07, ]
- [ 2.17263969E-05, -4.65640958E-07, 2.22707812E-03, ]
pressure_GPa: -5.4864E+01
xred :
- [ -2.6896E-03, -6.2364E-04, -7.3254E-04, H]
- [ 2.8668E-01, -5.9465E-03, -4.6729E-03, H]
cartesian_forces: # hartree/bohr
- [ -1.14004197E-01, 2.06724927E-03, 1.53058980E-03, ]
- [ 1.14004197E-01, -2.06724927E-03, -1.53058980E-03, ]
force_length_stats: {min: 1.14033211E-01, max: 1.14033211E-01, mean: 1.14033211E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.30560389
2 0.89924 0.31743860
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010607290042091
Compensation charge over fine fft grid = 0.010597012556005
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03756
Atom # 2
-0.03756
Augmentation waves occupancies Rhoij:
Atom # 1
1.04765
Atom # 2
1.04764
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 53.488E-16; max= 61.460E-16
reduced coordinates (array xred) for 2 atoms
-0.002689627070 -0.000623640178 -0.000732539339
0.286681700923 -0.005946468192 -0.004672850989
rms dE/dt= 3.2919E-01; max dE/dt= 5.6984E-01; dE/dt below (all hartree)
1 0.569840380839 -0.010286556906 -0.007610628618
2 -0.570201591040 0.010385935784 0.007695269417
cartesian coordinates (angstrom) at end:
1 -0.00711644672415 -0.00165008084159 -0.00193821561315
2 0.75852711124071 -0.01573367719401 -0.01236383121370
cartesian forces (hartree/bohr) at end:
1 -0.11400419718792 0.00206724926902 0.00153058980348
2 0.11400419718792 -0.00206724926902 -0.00153058980348
frms,max,avg= 6.5837105E-02 1.1400420E-01 3.612E-05 -9.938E-06 -8.464E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -5.86233103197624 0.10630222254538 0.07870608559574
2 5.86233103197624 -0.10630222254538 -0.07870608559574
frms,max,avg= 3.3854798E+00 5.8623310E+00 1.857E-03 -5.110E-04 -4.352E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43625 Average Vxc (hartree)= -0.26344
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43625 0.23466
--- !EnergyTerms
iteration_state : {dtset: 4, timimage: 4, image: 6, }
comment : Components of total free energy in Hartree
kinetic : 5.42413049788887E-01
hartree : 1.90026689805202E-01
xc : -5.70706324158628E-01
Ewald energy : -4.04401093709019E-01
psp_core : 6.17233244879084E-03
local_psp : -9.86908023372930E-01
spherical_terms : -6.20177488392107E-02
total_energy : -1.28542111803691E+00
total_energy_eV : -3.49780874646527E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 4, timimage: 4, image: 6, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.72505077368202E-01
Ewald energy : -4.04401093709019E-01
psp_core : 6.17233244879084E-03
xc_dc : -1.61938049838939E-02
spherical_terms : 1.50655116403536E-03
total_energy_dc : -1.28542109244829E+00
total_energy_dc_eV : -3.49780867683509E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.14034901E-03 sigma(3 2)= -4.65640958E-07
sigma(2 2)= 2.22690749E-03 sigma(3 1)= 2.17263969E-05
sigma(3 3)= 2.22707812E-03 sigma(2 1)= 2.93397947E-05
-Cartesian components of stress tensor (GPa) [Pressure= -5.4864E+01 GPa]
- sigma(1 1)= 3.35502206E+01 sigma(3 2)= -1.36996277E-02
- sigma(2 2)= 6.55178694E+01 sigma(3 1)= 6.39212558E-01
- sigma(3 3)= 6.55228894E+01 sigma(2 1)= 8.63206417E-01
------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS):
Moving images of the cell...
At PIMD time step 4, the temperature is 527.75733 K
Energy:
Internal energy (PRIMITIVE estimator) = -1.265200554 Ha
Internal energy (VIRIAL estimator) = -1.279321529 Ha
Stress tensor from PRIMITIVE estimator (Ha/Bohr^3):
0.000920802 0.000010001 0.000008882
0.000010001 0.002138463 0.000000213
0.000008882 0.000000213 0.002137689
Pressure (primitive estimator) = -50.966538405 GPa
Center of mass, in cartes. coordinates :
0.7086362113 0.0000086934 0.0000243115
Center of mass, in reduced coordinates :
0.1417272423 0.0000017387 0.0000048623
Atomic positions:
xred
-0.0004516193 -0.0006030465 0.0007250631
0.2853339438 0.0006188925 0.0025557243
xred_2img
0.0033289961 0.0014905221 0.0004853202
0.2828098662 0.0036305419 0.0001343670
xred_3img
0.0008006330 -0.0066875292 0.0000546366
0.2827165449 -0.0062466219 -0.0025373728
xred_4img
-0.0004854594 0.0084599188 0.0021733384
0.2834285380 0.0000921812 0.0025122809
xred_5img
-0.0024110282 0.0032932996 0.0018293426
0.2816644180 0.0025428140 -0.0024689624
xred_6img
-0.0026896271 -0.0006236402 -0.0007325393
0.2866817009 -0.0059464682 -0.0046728510
Velocities:
vel
-0.0002360489 -0.0002023762 0.0002426959
0.0007105085 0.0002074707 0.0008483728
vel_2img
0.0010065413 0.0004968518 0.0001629918
-0.0001262176 0.0011923269 0.0000450122
vel_3img
0.0001801803 -0.0020854148 0.0000192837
-0.0001603714 -0.0019668485 -0.0008428691
vel_4img
-0.0002495055 0.0025265737 0.0007239823
0.0000758834 0.0000285966 0.0008338768
vel_5img
-0.0008880722 0.0010872583 0.0006116926
-0.0005123760 0.0008434510 -0.0008216322
vel_6img
-0.0009732527 -0.0002077218 -0.0002444779
0.0011441309 -0.0018847549 -0.0015143852
================================================================================
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS) - TIME STEP 5
================================================================================
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS) - CELL # 1/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 4, timimage: 5, image: 1, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2838611482169 -1.284E+00 2.238E-04 7.444E-05 2.220E-03 1.209E-01
ETOT 2 -1.2838802206847 -1.907E-05 1.299E-09 1.727E-05 1.799E-03 1.191E-01
ETOT 3 -1.2838802240979 -3.413E-09 4.100E-09 5.101E-06 3.927E-05 1.192E-01
ETOT 4 -1.2838802545311 -3.043E-08 4.336E-09 4.913E-08 5.315E-05 1.192E-01
ETOT 5 -1.2838802577058 -3.175E-09 1.142E-11 2.750E-09 1.259E-05 1.192E-01
ETOT 6 -1.2838802577844 -7.858E-11 5.032E-12 1.392E-10 2.000E-06 1.192E-01
ETOT 7 -1.2838802577903 -5.897E-12 5.180E-14 2.913E-11 3.210E-07 1.192E-01
ETOT 8 -1.2838802577915 -1.175E-12 3.807E-14 1.548E-12 1.529E-07 1.192E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.07736336E-03 sigma(3 2)= -8.79243124E-08
sigma(2 2)= 2.22788776E-03 sigma(3 1)= -1.40450447E-05
sigma(3 3)= 2.22783589E-03 sigma(2 1)= -9.40154719E-06
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 1.529E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 4, timimage: 5, image: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -1.175E-12, res2: 1.548E-12, residm: 3.807E-14, diffor: 1.529E-07, }
etotal : -1.28388026E+00
entropy : 0.00000000E+00
fermie : -4.37226564E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.07736336E-03, -9.40154719E-06, -1.40450447E-05, ]
- [ -9.40154719E-06, 2.22788776E-03, -8.79243124E-08, ]
- [ -1.40450447E-05, -8.79243124E-08, 2.22783589E-03, ]
pressure_GPa: -5.4263E+01
xred :
- [ -7.1610E-04, -8.0607E-04, 9.6824E-04, H]
- [ 2.8607E-01, 8.2692E-04, 3.4024E-03, H]
cartesian_forces: # hartree/bohr
- [ -1.19246658E-01, -6.69717690E-04, -9.99387322E-04, ]
- [ 1.19246658E-01, 6.69717690E-04, 9.99387322E-04, ]
force_length_stats: {min: 1.19252726E-01, max: 1.19252726E-01, mean: 1.19252726E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.30702348
2 0.89924 0.32033242
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010723815115869
Compensation charge over fine fft grid = 0.010712652806987
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03757
Atom # 2
-0.03757
Augmentation waves occupancies Rhoij:
Atom # 1
1.05917
Atom # 2
1.05915
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 36.849E-15; max= 38.069E-15
reduced coordinates (array xred) for 2 atoms
-0.000716096209 -0.000806069454 0.000968242010
0.286072700033 0.000826923560 0.003402426745
rms dE/dt= 3.4425E-01; max dE/dt= 5.9603E-01; dE/dt below (all hartree)
1 0.596030426836 0.003347127047 0.004958759161
2 -0.596436152160 -0.003350049849 -0.005035114060
cartesian coordinates (angstrom) at end:
1 -0.00189470896470 -0.00213276791836 0.00256185802151
2 0.75691576428559 0.00218794550642 0.00900243343701
cartesian forces (hartree/bohr) at end:
1 -0.11924665789964 -0.00066971768961 -0.00099938732212
2 0.11924665789964 0.00066971768961 0.00099938732212
frms,max,avg= 6.8850594E-02 1.1924666E-01 4.057E-05 2.923E-07 7.635E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.13190917797696 -0.03443826535587 -0.05139055803142
2 6.13190917797696 0.03443826535587 0.05139055803142
frms,max,avg= 3.5404396E+00 6.1319092E+00 2.086E-03 1.503E-05 3.926E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43723 Average Vxc (hartree)= -0.26314
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43723 0.23294
--- !EnergyTerms
iteration_state : {dtset: 4, timimage: 5, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 5.48387385780303E-01
hartree : 1.92573092121395E-01
xc : -5.72096090020003E-01
Ewald energy : -3.98824213411090E-01
psp_core : 6.17233244879084E-03
local_psp : -9.97377601066918E-01
spherical_terms : -6.27156884963490E-02
total_energy : -1.28388078264387E+00
total_energy_eV : -3.49361728069996E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 4, timimage: 5, image: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.74453127489501E-01
Ewald energy : -3.98824213411090E-01
psp_core : 6.17233244879084E-03
xc_dc : -1.83003112084547E-02
spherical_terms : 1.52506186877560E-03
total_energy_dc : -1.28388025779148E+00
total_energy_dc_eV : -3.49361585250397E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.07736336E-03 sigma(3 2)= -8.79243124E-08
sigma(2 2)= 2.22788776E-03 sigma(3 1)= -1.40450447E-05
sigma(3 3)= 2.22783589E-03 sigma(2 1)= -9.40154719E-06
-Cartesian components of stress tensor (GPa) [Pressure= -5.4263E+01 GPa]
- sigma(1 1)= 3.16971192E+01 sigma(3 2)= -2.58682214E-03
- sigma(2 2)= 6.55467098E+01 sigma(3 1)= -4.13219411E-01
- sigma(3 3)= 6.55451839E+01 sigma(2 1)= -2.76603021E-01
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS) - CELL # 2/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 4, timimage: 5, image: 2, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2784953911183 -1.278E+00 2.015E-04 2.720E-05 6.783E-03 1.391E-01
ETOT 2 -1.2785157229513 -2.033E-05 7.878E-10 4.031E-05 1.784E-03 1.373E-01
ETOT 3 -1.2785155082424 2.147E-07 4.360E-09 2.264E-05 3.043E-05 1.373E-01
ETOT 4 -1.2785152340048 2.742E-07 3.480E-08 8.556E-08 1.030E-04 1.374E-01
ETOT 5 -1.2785152418941 -7.889E-09 1.981E-11 1.652E-08 4.350E-05 1.375E-01
ETOT 6 -1.2785152422423 -3.481E-10 4.407E-11 6.659E-09 3.163E-06 1.375E-01
ETOT 7 -1.2785152421339 1.083E-10 8.995E-12 1.954E-10 6.404E-07 1.375E-01
ETOT 8 -1.2785152421355 -1.555E-12 4.058E-13 1.067E-11 5.816E-07 1.375E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 8.68658384E-04 sigma(3 2)= 3.10971147E-08
sigma(2 2)= 2.23054679E-03 sigma(3 1)= 3.09967972E-06
sigma(3 3)= 2.23069383E-03 sigma(2 1)= -1.88066569E-05
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 5.816E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 4, timimage: 5, image: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -1.555E-12, res2: 1.067E-11, residm: 4.058E-13, diffor: 5.816E-07, }
etotal : -1.27851524E+00
entropy : 0.00000000E+00
fermie : -4.40386598E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 8.68658384E-04, -1.88066569E-05, 3.09967972E-06, ]
- [ -1.88066569E-05, 2.23054679E-03, 3.10971147E-08, ]
- [ 3.09967972E-06, 3.10971147E-08, 2.23069383E-03, ]
pressure_GPa: -5.2270E+01
xred :
- [ 4.2994E-03, 1.9874E-03, 6.4889E-04, H]
- [ 2.8271E-01, 4.8145E-03, 1.7948E-04, H]
cartesian_forces: # hartree/bohr
- [ -1.37476068E-01, -1.38232021E-03, 2.28582180E-04, ]
- [ 1.37476068E-01, 1.38232021E-03, -2.28582180E-04, ]
force_length_stats: {min: 1.37483208E-01, max: 1.37483208E-01, mean: 1.37483208E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.31254015
2 0.89924 0.33747417
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.011109850219010
Compensation charge over fine fft grid = 0.011097589935173
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03762
Atom # 2
-0.03761
Augmentation waves occupancies Rhoij:
Atom # 1
1.09730
Atom # 2
1.09727
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 39.228E-14; max= 40.582E-14
reduced coordinates (array xred) for 2 atoms
0.004299393546 0.001987383300 0.000648892965
0.282714263037 0.004814510652 0.000179484985
rms dE/dt= 3.9688E-01; max dE/dt= 6.8722E-01; dE/dt below (all hartree)
1 0.687220307903 0.006846535475 -0.001149067529
2 -0.687540376336 -0.006976666614 0.001136754274
cartesian coordinates (angstrom) at end:
1 0.01137570537564 0.00525838973423 0.00171689683828
2 0.74802972271321 0.01273864653850 0.00047489681671
cartesian forces (hartree/bohr) at end:
1 -0.13747606842391 -0.00138232020893 0.00022858218026
2 0.13747606842391 0.00138232020893 -0.00022858218026
frms,max,avg= 7.9375967E-02 1.3747607E-01 3.201E-05 1.301E-05 1.231E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -7.06930307791275 -0.07108175713566 0.01175416731805
2 7.06930307791275 0.07108175713566 -0.01175416731805
frms,max,avg= 4.0816760E+00 7.0693031E+00 1.646E-03 6.692E-04 6.332E-05 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.44039 Average Vxc (hartree)= -0.26216
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.44039 0.22747
--- !EnergyTerms
iteration_state : {dtset: 4, timimage: 5, image: 2, }
comment : Components of total free energy in Hartree
kinetic : 5.67909955358563E-01
hartree : 2.00884161268584E-01
xc : -5.76616283716705E-01
Ewald energy : -3.80320272002530E-01
psp_core : 6.17233244879084E-03
local_psp : -1.03151717698626E+00
spherical_terms : -6.50293122165614E-02
total_energy : -1.27851659584612E+00
total_energy_eV : -3.47902058609491E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 4, timimage: 5, image: 2, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.80773196534704E-01
Ewald energy : -3.80320272002530E-01
psp_core : 6.17233244879084E-03
xc_dc : -2.51804284307831E-02
spherical_terms : 1.58632238372139E-03
total_energy_dc : -1.27851524213551E+00
total_energy_dc_eV : -3.47901690246101E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 8.68658384E-04 sigma(3 2)= 3.10971147E-08
sigma(2 2)= 2.23054679E-03 sigma(3 1)= 3.09967972E-06
sigma(3 3)= 2.23069383E-03 sigma(2 1)= -1.88066569E-05
-Cartesian components of stress tensor (GPa) [Pressure= -5.2270E+01 GPa]
- sigma(1 1)= 2.55568077E+01 sigma(3 2)= 9.14908548E-04
- sigma(2 2)= 6.56249413E+01 sigma(3 1)= 9.11957105E-02
- sigma(3 3)= 6.56292673E+01 sigma(2 1)= -5.53310857E-01
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS) - CELL # 3/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 4, timimage: 5, image: 3, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2806589417641 -1.281E+00 1.506E-04 4.258E-05 2.713E-03 1.314E-01
ETOT 2 -1.2806731400907 -1.420E-05 7.474E-10 2.959E-05 1.411E-03 1.300E-01
ETOT 3 -1.2806731128066 2.728E-08 8.426E-09 1.005E-05 4.487E-05 1.300E-01
ETOT 4 -1.2806731045345 8.272E-09 1.527E-08 5.733E-08 8.639E-05 1.301E-01
ETOT 5 -1.2806731089485 -4.414E-09 9.223E-12 2.000E-08 2.531E-05 1.301E-01
ETOT 6 -1.2806731090205 -7.193E-11 4.061E-11 1.354E-09 3.423E-06 1.301E-01
ETOT 7 -1.2806731090109 9.587E-12 2.244E-12 8.402E-11 5.218E-07 1.301E-01
ETOT 8 -1.2806731090136 -2.705E-12 8.879E-14 2.217E-12 2.714E-07 1.301E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.51219693E-04 sigma(3 2)= 1.23658931E-08
sigma(2 2)= 2.22929918E-03 sigma(3 1)= 2.16984678E-05
sigma(3 3)= 2.22920826E-03 sigma(2 1)= -3.28435883E-06
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 2.714E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 4, timimage: 5, image: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -2.705E-12, res2: 2.217E-12, residm: 8.879E-14, diffor: 2.714E-07, }
etotal : -1.28067311E+00
entropy : 0.00000000E+00
fermie : -4.39153875E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.51219693E-04, -3.28435883E-06, 2.16984678E-05, ]
- [ -3.28435883E-06, 2.22929918E-03, 1.23658931E-08, ]
- [ 2.16984678E-05, 1.23658931E-08, 2.22920826E-03, ]
pressure_GPa: -5.3053E+01
xred :
- [ 9.5185E-04, -8.7083E-03, 7.4431E-05, H]
- [ 2.8259E-01, -8.1612E-03, -3.3789E-03, H]
cartesian_forces: # hartree/bohr
- [ -1.30125330E-01, -2.44758433E-04, 1.57556304E-03, ]
- [ 1.30125330E-01, 2.44758433E-04, -1.57556304E-03, ]
force_length_stats: {min: 1.30135098E-01, max: 1.30135098E-01, mean: 1.30135098E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.31140279
2 0.89924 0.32546511
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010958068239679
Compensation charge over fine fft grid = 0.010946957734831
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03760
Atom # 2
-0.03760
Augmentation waves occupancies Rhoij:
Atom # 1
1.08230
Atom # 2
1.08228
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 82.486E-15; max= 88.785E-15
reduced coordinates (array xred) for 2 atoms
0.000951849110 -0.008708317579 0.000074431164
0.282585326814 -0.008161207179 -0.003378863086
rms dE/dt= 3.7567E-01; max dE/dt= 6.5048E-01; dE/dt below (all hartree)
1 0.650478628414 0.001349822878 -0.007848689573
2 -0.650774673285 -0.001097761455 0.007906940823
cartesian coordinates (angstrom) at end:
1 0.00251848427422 -0.02304121593914 0.00019693637843
2 0.74768857215923 -0.02159362416733 -0.00894008668057
cartesian forces (hartree/bohr) at end:
1 -0.13012533016988 -0.00024475843330 0.00157556303961
2 0.13012533016988 0.00024475843330 -0.00157556303961
frms,max,avg= 7.5133534E-02 1.3012533E-01 2.960E-05 -2.521E-05 -5.825E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.69131295090446 -0.01258598362374 0.08101870218605
2 6.69131295090446 0.01258598362374 -0.08101870218605
frms,max,avg= 3.8635213E+00 6.6913130E+00 1.522E-03 -1.296E-03 -2.995E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43915 Average Vxc (hartree)= -0.26254
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43915 0.22958
--- !EnergyTerms
iteration_state : {dtset: 4, timimage: 5, image: 3, }
comment : Components of total free energy in Hartree
kinetic : 5.60280617164519E-01
hartree : 1.97636868537644E-01
xc : -5.74852897035507E-01
Ewald energy : -3.87608542311674E-01
psp_core : 6.17233244879084E-03
local_psp : -1.01818285714095E+00
spherical_terms : -6.41193793622466E-02
total_energy : -1.28067385769943E+00
total_energy_eV : -3.48489079413261E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 4, timimage: 5, image: 3, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.78307749405092E-01
Ewald energy : -3.87608542311674E-01
psp_core : 6.17233244879084E-03
xc_dc : -2.24913981790648E-02
spherical_terms : 1.56224843345479E-03
total_energy_dc : -1.28067310901358E+00
total_energy_dc_eV : -3.48488875685483E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.51219693E-04 sigma(3 2)= 1.23658931E-08
sigma(2 2)= 2.22929918E-03 sigma(3 1)= 2.16984678E-05
sigma(3 3)= 2.22920826E-03 sigma(2 1)= -3.28435883E-06
-Cartesian components of stress tensor (GPa) [Pressure= -5.3053E+01 GPa]
- sigma(1 1)= 2.79858449E+01 sigma(3 2)= 3.63817074E-04
- sigma(2 2)= 6.55882353E+01 sigma(3 1)= 6.38390855E-01
- sigma(3 3)= 6.55855603E+01 sigma(2 1)= -9.66291567E-02
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS) - CELL # 4/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 4, timimage: 5, image: 4, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2824547405272 -1.282E+00 1.469E-04 5.480E-05 2.003E-03 1.257E-01
ETOT 2 -1.2824780278875 -2.329E-05 4.900E-10 3.202E-05 1.901E-03 1.238E-01
ETOT 3 -1.2824780876160 -5.973E-08 7.331E-09 1.136E-05 4.449E-05 1.238E-01
ETOT 4 -1.2824781420838 -5.447E-08 1.374E-08 6.183E-08 8.144E-05 1.239E-01
ETOT 5 -1.2824781469545 -4.871E-09 1.296E-11 1.315E-08 2.542E-05 1.239E-01
ETOT 6 -1.2824781470338 -7.925E-11 2.281E-11 3.967E-10 3.353E-06 1.239E-01
ETOT 7 -1.2824781470424 -8.613E-12 2.952E-13 7.267E-11 5.710E-07 1.239E-01
ETOT 8 -1.2824781470447 -2.314E-12 4.519E-14 7.069E-13 2.071E-07 1.239E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.02348980E-03 sigma(3 2)= 7.61759098E-08
sigma(2 2)= 2.22663035E-03 sigma(3 1)= -2.72242649E-06
sigma(3 3)= 2.22840179E-03 sigma(2 1)= 6.41729829E-05
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 2.071E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 4, timimage: 5, image: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -2.314E-12, res2: 7.069E-13, residm: 4.519E-14, diffor: 2.071E-07, }
etotal : -1.28247815E+00
entropy : 0.00000000E+00
fermie : -4.38072624E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.02348980E-03, 6.41729829E-05, -2.72242649E-06, ]
- [ 6.41729829E-05, 2.22663035E-03, 7.61759098E-08, ]
- [ -2.72242649E-06, 7.61759098E-08, 2.22840179E-03, ]
pressure_GPa: -5.3728E+01
xred :
- [ -7.6441E-04, 1.0859E-02, 2.8971E-03, H]
- [ 2.8353E-01, 1.1979E-04, 3.3445E-03, H]
cartesian_forces: # hartree/bohr
- [ -1.23912400E-01, 4.61354826E-03, -1.95500679E-04, ]
- [ 1.23912400E-01, -4.61354826E-03, 1.95500679E-04, ]
force_length_stats: {min: 1.23998411E-01, max: 1.23998411E-01, mean: 1.23998411E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.31190591
2 0.89924 0.33180313
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010827260836202
Compensation charge over fine fft grid = 0.010815833917203
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03759
Atom # 2
-0.03758
Augmentation waves occupancies Rhoij:
Atom # 1
1.06938
Atom # 2
1.06936
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 42.411E-15; max= 45.189E-15
reduced coordinates (array xred) for 2 atoms
-0.000764406398 0.010859410363 0.002897101800
0.283533079362 0.000119787316 0.003344481054
rms dE/dt= 3.5795E-01; max dE/dt= 6.1940E-01; dE/dt below (all hartree)
1 0.619402408374 -0.023134130599 0.000920923974
2 -0.619721594804 0.023001351963 -0.001034082813
cartesian coordinates (angstrom) at end:
1 -0.00202253221955 0.02873276231315 0.00766540121652
2 0.75019621739746 0.00031694358624 0.00884911574300
cartesian forces (hartree/bohr) at end:
1 -0.12391240031781 0.00461354825618 -0.00019550067866
2 0.12391240031781 -0.00461354825618 0.00019550067866
frms,max,avg= 7.1590516E-02 1.2391240E-01 3.192E-05 1.328E-05 1.132E-05 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.37183127944256 0.23723816996970 -0.01005304825210
2 6.37183127944256 -0.23723816996970 0.01005304825210
frms,max,avg= 3.6813320E+00 6.3718313E+00 1.641E-03 6.828E-04 5.819E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43807 Average Vxc (hartree)= -0.26287
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43807 0.23143
--- !EnergyTerms
iteration_state : {dtset: 4, timimage: 5, image: 4, }
comment : Components of total free energy in Hartree
kinetic : 5.53651046847850E-01
hartree : 1.94808389053948E-01
xc : -5.73314725580232E-01
Ewald energy : -3.93896894443158E-01
psp_core : 6.17233244879084E-03
local_psp : -1.00656294267155E+00
spherical_terms : -6.33354565140877E-02
total_energy : -1.28247825085844E+00
total_energy_eV : -3.48980079762105E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 4, timimage: 5, image: 4, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.76145247849757E-01
Ewald energy : -3.93896894443158E-01
psp_core : 6.17233244879084E-03
xc_dc : -2.01498250820908E-02
spherical_terms : 1.54148788150829E-03
total_energy_dc : -1.28247814704471E+00
total_energy_dc_eV : -3.48980051512950E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.02348980E-03 sigma(3 2)= 7.61759098E-08
sigma(2 2)= 2.22663035E-03 sigma(3 1)= -2.72242649E-06
sigma(3 3)= 2.22840179E-03 sigma(2 1)= 6.41729829E-05
-Cartesian components of stress tensor (GPa) [Pressure= -5.3728E+01 GPa]
- sigma(1 1)= 3.01121045E+01 sigma(3 2)= 2.24117227E-03
- sigma(2 2)= 6.55097155E+01 sigma(3 1)= -8.00965393E-02
- sigma(3 3)= 6.55618330E+01 sigma(2 1)= 1.88803402E+00
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS) - CELL # 5/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 4, timimage: 5, image: 5, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2824977078042 -1.282E+00 1.839E-04 4.066E-05 1.179E-03 1.255E-01
ETOT 2 -1.2825193687348 -2.166E-05 9.148E-10 2.939E-05 1.829E-03 1.237E-01
ETOT 3 -1.2825193342458 3.449E-08 5.801E-09 1.170E-05 4.049E-05 1.237E-01
ETOT 4 -1.2825193250041 9.242E-09 1.395E-08 7.398E-08 7.951E-05 1.238E-01
ETOT 5 -1.2825193303307 -5.327E-09 5.340E-12 1.152E-08 2.738E-05 1.238E-01
ETOT 6 -1.2825193304994 -1.686E-10 2.204E-11 7.471E-10 2.398E-06 1.238E-01
ETOT 7 -1.2825193305036 -4.278E-12 6.317E-13 1.291E-10 5.771E-07 1.238E-01
ETOT 8 -1.2825193305054 -1.776E-12 2.123E-13 7.433E-12 4.424E-07 1.238E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.02394913E-03 sigma(3 2)= -1.27625604E-07
sigma(2 2)= 2.22850860E-03 sigma(3 1)= 3.42807622E-05
sigma(3 3)= 2.22805626E-03 sigma(2 1)= 5.88753210E-06
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 4.424E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 4, timimage: 5, image: 5, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -1.776E-12, res2: 7.433E-12, residm: 2.123E-13, diffor: 4.424E-07, }
etotal : -1.28251933E+00
entropy : 0.00000000E+00
fermie : -4.38055639E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.02394913E-03, 5.88753210E-06, 3.42807622E-05, ]
- [ 5.88753210E-06, 2.22850860E-03, -1.27625604E-07, ]
- [ 3.42807622E-05, -1.27625604E-07, 2.22805626E-03, ]
pressure_GPa: -5.3747E+01
xred :
- [ -3.3267E-03, 4.3756E-03, 2.4419E-03, H]
- [ 2.8118E-01, 3.3843E-03, -3.2900E-03, H]
cartesian_forces: # hartree/bohr
- [ -1.23828289E-01, 4.23592585E-04, 2.46244381E-03, ]
- [ 1.23828289E-01, -4.23592585E-04, -2.46244381E-03, ]
force_length_stats: {min: 1.23853495E-01, max: 1.23853495E-01, mean: 1.23853495E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.31210442
2 0.89924 0.32592874
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010824378017068
Compensation charge over fine fft grid = 0.010812176503765
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03758
Atom # 2
-0.03758
Augmentation waves occupancies Rhoij:
Atom # 1
1.06909
Atom # 2
1.06908
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 20.431E-14; max= 21.234E-14
reduced coordinates (array xred) for 2 atoms
-0.003326695415 0.004375608192 0.002441939730
0.281180440556 0.003384307726 -0.003289950140
rms dE/dt= 3.5753E-01; max dE/dt= 6.1902E-01; dE/dt below (all hartree)
1 0.619024313462 -0.002184008455 -0.012296519998
2 -0.619258575309 0.002051917399 0.012327918145
cartesian coordinates (angstrom) at end:
1 -0.00880205696877 0.01157736064582 0.00646109424912
2 0.74397140321722 0.00895449257678 -0.00870483315708
cartesian forces (hartree/bohr) at end:
1 -0.12382828887710 0.00042359258539 0.00246244381432
2 0.12382828887710 -0.00042359258539 -0.00246244381432
frms,max,avg= 7.1506849E-02 1.2382829E-01 2.343E-05 1.321E-05 -3.140E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.36750609562343 0.02178200469361 0.12662394142711
2 6.36750609562343 -0.02178200469361 -0.12662394142711
frms,max,avg= 3.6770297E+00 6.3675061E+00 1.205E-03 6.792E-04 -1.615E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43806 Average Vxc (hartree)= -0.26288
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43806 0.23148
--- !EnergyTerms
iteration_state : {dtset: 4, timimage: 5, image: 5, }
comment : Components of total free energy in Hartree
kinetic : 5.53509083461785E-01
hartree : 1.94751679184039E-01
xc : -5.73284018384730E-01
Ewald energy : -3.94018560530386E-01
psp_core : 6.17233244879084E-03
local_psp : -1.00633272909317E+00
spherical_terms : -6.33181827233771E-02
total_energy : -1.28252039563705E+00
total_energy_eV : -3.48991547939589E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 4, timimage: 5, image: 5, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.76111277265628E-01
Ewald energy : -3.94018560530386E-01
psp_core : 6.17233244879084E-03
xc_dc : -2.01028553740220E-02
spherical_terms : 1.54103021583327E-03
total_energy_dc : -1.28251933050541E+00
total_energy_dc_eV : -3.48991258102530E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.02394913E-03 sigma(3 2)= -1.27625604E-07
sigma(2 2)= 2.22850860E-03 sigma(3 1)= 3.42807622E-05
sigma(3 3)= 2.22805626E-03 sigma(2 1)= 5.88753210E-06
-Cartesian components of stress tensor (GPa) [Pressure= -5.3747E+01 GPa]
- sigma(1 1)= 3.01256183E+01 sigma(3 2)= -3.75487427E-03
- sigma(2 2)= 6.55649757E+01 sigma(3 1)= 1.00857467E+00
- sigma(3 3)= 6.55516672E+01 sigma(2 1)= 1.73217146E-01
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS) - CELL # 6/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 4, timimage: 5, image: 6, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2866423599779 -1.287E+00 1.533E-04 1.199E-04 6.837E-03 1.113E-01
ETOT 2 -1.2866600410473 -1.768E-05 1.133E-09 1.579E-05 1.634E-03 1.097E-01
ETOT 3 -1.2866604444390 -4.034E-07 3.414E-09 3.344E-06 4.517E-05 1.097E-01
ETOT 4 -1.2866605697710 -1.253E-07 1.601E-09 6.062E-08 4.700E-05 1.098E-01
ETOT 5 -1.2866605736295 -3.859E-09 3.431E-11 2.820E-09 4.851E-06 1.098E-01
ETOT 6 -1.2866605738217 -1.922E-10 2.126E-12 2.729E-10 1.850E-06 1.098E-01
ETOT 7 -1.2866605738424 -2.065E-11 2.252E-14 1.355E-11 3.411E-07 1.098E-01
ETOT 8 -1.2866605738434 -1.042E-12 4.083E-15 7.651E-13 4.612E-08 1.098E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.19186305E-03 sigma(3 2)= -7.64425870E-07
sigma(2 2)= 2.22625842E-03 sigma(3 1)= 2.75494127E-05
sigma(3 3)= 2.22651681E-03 sigma(2 1)= 3.69125446E-05
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 4.612E-08 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 4, timimage: 5, image: 6, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -1.042E-12, res2: 7.651E-13, residm: 4.083E-15, diffor: 4.612E-08, }
etotal : -1.28666057E+00
entropy : 0.00000000E+00
fermie : -4.35445962E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.19186305E-03, 3.69125446E-05, 2.75494127E-05, ]
- [ 3.69125446E-05, 2.22625842E-03, -7.64425870E-07, ]
- [ 2.75494127E-05, -7.64425870E-07, 2.22651681E-03, ]
pressure_GPa: -5.5357E+01
xred :
- [ -3.6868E-03, -8.3131E-04, -9.7717E-04, H]
- [ 2.8785E-01, -7.7869E-03, -6.1672E-03, H]
cartesian_forces: # hartree/bohr
- [ -1.09796129E-01, 2.57832000E-03, 1.92409166E-03, ]
- [ 1.09796129E-01, -2.57832000E-03, -1.92409166E-03, ]
force_length_stats: {min: 1.09843251E-01, max: 1.09843251E-01, mean: 1.09843251E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.30381916
2 0.89924 0.30705606
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010511589359697
Compensation charge over fine fft grid = 0.010502096977781
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03755
Atom # 2
-0.03755
Augmentation waves occupancies Rhoij:
Atom # 1
1.03820
Atom # 2
1.03819
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 34.010E-16; max= 40.826E-16
reduced coordinates (array xred) for 2 atoms
-0.003686813836 -0.000831306747 -0.000977172432
0.287846402960 -0.007786860042 -0.006167189983
rms dE/dt= 3.1709E-01; max dE/dt= 5.4881E-01; dE/dt below (all hartree)
1 0.548814971412 -0.012842128456 -0.009576833650
2 -0.549146315306 0.012941071521 0.009664082990
cartesian coordinates (angstrom) at end:
1 -0.00975488927285 -0.00219954292028 -0.00258548689943
2 0.76160878010625 -0.02060314430443 -0.01631768190083
cartesian forces (hartree/bohr) at end:
1 -0.10979612867173 0.00257831999766 0.00192409166403
2 0.10979612867173 -0.00257831999766 -0.00192409166403
frms,max,avg= 6.3418030E-02 1.0979613E-01 3.313E-05 -9.894E-06 -8.725E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -5.64594346681916 0.13258253384959 0.09894076313524
2 5.64594346681916 -0.13258253384959 -0.09894076313524
frms,max,avg= 3.2610860E+00 5.6459435E+00 1.704E-03 -5.088E-04 -4.487E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43545 Average Vxc (hartree)= -0.26369
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43545 0.23611
--- !EnergyTerms
iteration_state : {dtset: 4, timimage: 5, image: 6, }
comment : Components of total free energy in Hartree
kinetic : 5.37477127111711E-01
hartree : 1.87922506974948E-01
xc : -5.69556090618729E-01
Ewald energy : -4.08978643815833E-01
psp_core : 6.17233244879084E-03
local_psp : -9.78253135605895E-01
spherical_terms : -6.14446911636488E-02
total_energy : -1.28666059466866E+00
total_energy_eV : -3.50118153390647E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 4, timimage: 5, image: 6, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.70891924586372E-01
Ewald energy : -4.08978643815833E-01
psp_core : 6.17233244879084E-03
xc_dc : -1.44536807133181E-02
spherical_terms : 1.49134282331886E-03
total_energy_dc : -1.28666057384341E+00
total_energy_dc_eV : -3.50118147723810E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.19186305E-03 sigma(3 2)= -7.64425870E-07
sigma(2 2)= 2.22625842E-03 sigma(3 1)= 2.75494127E-05
sigma(3 3)= 2.22651681E-03 sigma(2 1)= 3.69125446E-05
-Cartesian components of stress tensor (GPa) [Pressure= -5.5357E+01 GPa]
- sigma(1 1)= 3.50658155E+01 sigma(3 2)= -2.24901818E-02
- sigma(2 2)= 6.54987730E+01 sigma(3 1)= 8.10531567E-01
- sigma(3 3)= 6.55063751E+01 sigma(2 1)= 1.08600437E+00
------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS):
Moving images of the cell...
At PIMD time step 5, the temperature is 484.84113 K
Energy:
Internal energy (PRIMITIVE estimator) = -1.265525545 Ha
Internal energy (VIRIAL estimator) = -1.279551303 Ha
Stress tensor from PRIMITIVE estimator (Ha/Bohr^3):
0.000931790 0.000012449 0.000011645
0.000012449 0.002139031 0.000000376
0.000011645 0.000000376 0.002137714
Pressure (primitive estimator) = -51.080126545 GPa
Center of mass, in cartes. coordinates :
0.7086206015 0.0000309042 0.0000599270
Center of mass, in reduced coordinates :
0.1417241203 0.0000061808 0.0000119854
Atomic positions:
xred
-0.0007160962 -0.0008060695 0.0009682420
0.2860727000 0.0008269236 0.0034024267
xred_2img
0.0042993935 0.0019873833 0.0006488930
0.2827142630 0.0048145107 0.0001794850
xred_3img
0.0009518491 -0.0087083176 0.0000744312
0.2825853268 -0.0081612072 -0.0033788631
xred_4img
-0.0007644064 0.0108594104 0.0028971018
0.2835330794 0.0001197873 0.0033444811
xred_5img
-0.0033266954 0.0043756082 0.0024419397
0.2811804406 0.0033843077 -0.0032899501
xred_6img
-0.0036868138 -0.0008313067 -0.0009771724
0.2878464030 -0.0077868600 -0.0061671900
Velocities:
vel
-0.0002929039 -0.0002038934 0.0002438387
0.0007665141 0.0002087934 0.0008444901
vel_2img
0.0009329720 0.0004968909 0.0001643588
-0.0000642477 0.0011731220 0.0000452600
vel_3img
0.0001221039 -0.0019441614 0.0000204831
-0.0001018444 -0.0018515768 -0.0008396655
vel_4img
-0.0003086930 0.0022599491 0.0007234745
0.0001332769 0.0000263385 0.0008299801
vel_5img
-0.0009422598 0.0010757983 0.0006138001
-0.0004558889 0.0008389154 -0.0008201212
vel_6img
-0.0010188950 -0.0002076396 -0.0002448737
0.0011817117 -0.0017862963 -0.0014689061
================================================================================
== DATASET 5 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 5, }
dimensions: {natom: 2, nkpt: 1, mband: 2, nsppol: 1, nspinor: 1, nspden: 1, mpw: 41, }
cutoff_energies: {ecut: 5.0, pawecutdg: 8.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
================================================================================
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS) - TIME STEP 1
================================================================================
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS) - CELL # 1/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 5, timimage: 1, image: 1, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2822649981871 -1.282E+00 1.989E-04 1.058E-01 1.207E-01 1.207E-01
ETOT 2 -1.2819077873356 3.572E-04 1.294E-08 1.203E-02 3.140E-03 1.238E-01
ETOT 3 -1.2818255557923 8.223E-05 1.340E-05 5.622E-05 1.621E-03 1.254E-01
ETOT 4 -1.2818277553080 -2.200E-06 2.213E-08 5.718E-06 8.847E-04 1.263E-01
ETOT 5 -1.2818278560865 -1.008E-07 6.782E-09 3.940E-07 7.941E-05 1.262E-01
ETOT 6 -1.2818278696808 -1.359E-08 4.009E-10 6.426E-08 1.211E-05 1.262E-01
ETOT 7 -1.2818278746580 -4.977E-09 1.301E-11 3.184E-09 1.246E-06 1.262E-01
ETOT 8 -1.2818278746568 1.173E-12 6.097E-12 4.514E-11 8.411E-07 1.262E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.95990054E-04 sigma(3 2)= -5.11943578E-11
sigma(2 2)= 2.22890122E-03 sigma(3 1)= -2.29873454E-13
sigma(3 3)= 2.22890118E-03 sigma(2 1)= -3.61172145E-12
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 8.411E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 5, timimage: 1, image: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: 1.173E-12, res2: 4.514E-11, residm: 6.097E-12, diffor: 8.411E-07, }
etotal : -1.28182787E+00
entropy : 0.00000000E+00
fermie : -4.38473907E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.95990054E-04, -3.61172145E-12, -2.29873454E-13, ]
- [ -3.61172145E-12, 2.22890122E-03, -5.11943578E-11, ]
- [ -2.29873454E-13, -5.11943578E-11, 2.22890118E-03, ]
pressure_GPa: -5.3485E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 2.8346E-01, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -1.26209491E-01, -5.34253026E-10, -4.76434691E-10, ]
- [ 1.26209491E-01, 5.34253026E-10, 4.76434691E-10, ]
force_length_stats: {min: 1.26209491E-01, max: 1.26209491E-01, mean: 1.26209491E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.31046301
2 0.89924 0.33321312
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010874959859506
Compensation charge over fine fft grid = 0.010862578499939
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03759
Atom # 2
-0.03759
Augmentation waves occupancies Rhoij:
Atom # 1
1.07409
Atom # 2
1.07407
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 60.944E-13; max= 60.968E-13
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.283458919933 0.000000000000 0.000000000000
rms dE/dt= 3.6434E-01; max dE/dt= 6.3088E-01; dE/dt below (all hartree)
1 0.630877483032 -0.000000026328 0.000000006236
2 -0.631217429248 -0.000000031670 0.000000001471
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.75000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.12620949122804 -0.00000000053425 -0.00000000047643
2 0.12620949122804 0.00000000053425 0.00000000047643
frms,max,avg= 7.2867084E-02 1.2620949E-01 3.399E-05 5.800E-09 -7.707E-10 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.48995243338689 -0.00000002747239 -0.00000002449925
2 6.48995243338689 0.00000002747239 0.00000002449925
frms,max,avg= 3.7469758E+00 6.4899524E+00 1.748E-03 2.982E-07 -3.963E-08 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43847 Average Vxc (hartree)= -0.26275
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43847 0.23075
--- !EnergyTerms
iteration_state : {dtset: 5, timimage: 1, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 5.56075105578985E-01
hartree : 1.95846789328636E-01
xc : -5.73879820394429E-01
Ewald energy : -3.91592085355655E-01
psp_core : 6.17233244879084E-03
local_psp : -1.01083197264131E+00
spherical_terms : -6.36212857051166E-02
total_energy : -1.28183093674010E+00
total_energy_eV : -3.48803936632581E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 5, timimage: 1, image: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.76947814963937E-01
Ewald energy : -3.91592085355655E-01
psp_core : 6.17233244879084E-03
xc_dc : -2.10093663822085E-02
spherical_terms : 1.54905959621726E-03
total_energy_dc : -1.28182787465679E+00
total_energy_dc_eV : -3.48803103397340E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.95990054E-04 sigma(3 2)= -5.11943578E-11
sigma(2 2)= 2.22890122E-03 sigma(3 1)= -2.29873454E-13
sigma(3 3)= 2.22890118E-03 sigma(2 1)= -3.61172145E-12
-Cartesian components of stress tensor (GPa) [Pressure= -5.3485E+01 GPa]
- sigma(1 1)= 2.93030341E+01 sigma(3 2)= -1.50618975E-06
- sigma(2 2)= 6.55765269E+01 sigma(3 1)= -6.76310936E-09
- sigma(3 3)= 6.55765258E+01 sigma(2 1)= -1.06260496E-07
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS) - CELL # 2/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 5, timimage: 1, image: 2, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2822649981871 -1.282E+00 1.989E-04 1.058E-01 1.207E-01 1.207E-01
ETOT 2 -1.2819077873356 3.572E-04 1.294E-08 1.203E-02 3.140E-03 1.238E-01
ETOT 3 -1.2818255557923 8.223E-05 1.340E-05 5.622E-05 1.621E-03 1.254E-01
ETOT 4 -1.2818277553080 -2.200E-06 2.213E-08 5.718E-06 8.847E-04 1.263E-01
ETOT 5 -1.2818278560865 -1.008E-07 6.782E-09 3.940E-07 7.941E-05 1.262E-01
ETOT 6 -1.2818278696808 -1.359E-08 4.009E-10 6.426E-08 1.211E-05 1.262E-01
ETOT 7 -1.2818278746580 -4.977E-09 1.301E-11 3.184E-09 1.246E-06 1.262E-01
ETOT 8 -1.2818278746568 1.173E-12 6.097E-12 4.514E-11 8.411E-07 1.262E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.95990054E-04 sigma(3 2)= -5.11943578E-11
sigma(2 2)= 2.22890122E-03 sigma(3 1)= -2.29873454E-13
sigma(3 3)= 2.22890118E-03 sigma(2 1)= -3.61172145E-12
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 8.411E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 5, timimage: 1, image: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: 1.173E-12, res2: 4.514E-11, residm: 6.097E-12, diffor: 8.411E-07, }
etotal : -1.28182787E+00
entropy : 0.00000000E+00
fermie : -4.38473907E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.95990054E-04, -3.61172145E-12, -2.29873454E-13, ]
- [ -3.61172145E-12, 2.22890122E-03, -5.11943578E-11, ]
- [ -2.29873454E-13, -5.11943578E-11, 2.22890118E-03, ]
pressure_GPa: -5.3485E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 2.8346E-01, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -1.26209491E-01, -5.34253026E-10, -4.76434691E-10, ]
- [ 1.26209491E-01, 5.34253026E-10, 4.76434691E-10, ]
force_length_stats: {min: 1.26209491E-01, max: 1.26209491E-01, mean: 1.26209491E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.31046301
2 0.89924 0.33321312
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010874959859506
Compensation charge over fine fft grid = 0.010862578499939
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03759
Atom # 2
-0.03759
Augmentation waves occupancies Rhoij:
Atom # 1
1.07409
Atom # 2
1.07407
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 60.944E-13; max= 60.968E-13
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.283458919933 0.000000000000 0.000000000000
rms dE/dt= 3.6434E-01; max dE/dt= 6.3088E-01; dE/dt below (all hartree)
1 0.630877483032 -0.000000026328 0.000000006236
2 -0.631217429248 -0.000000031670 0.000000001471
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.75000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.12620949122804 -0.00000000053425 -0.00000000047643
2 0.12620949122804 0.00000000053425 0.00000000047643
frms,max,avg= 7.2867084E-02 1.2620949E-01 3.399E-05 5.800E-09 -7.707E-10 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.48995243338689 -0.00000002747239 -0.00000002449925
2 6.48995243338689 0.00000002747239 0.00000002449925
frms,max,avg= 3.7469758E+00 6.4899524E+00 1.748E-03 2.982E-07 -3.963E-08 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43847 Average Vxc (hartree)= -0.26275
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43847 0.23075
--- !EnergyTerms
iteration_state : {dtset: 5, timimage: 1, image: 2, }
comment : Components of total free energy in Hartree
kinetic : 5.56075105578985E-01
hartree : 1.95846789328636E-01
xc : -5.73879820394429E-01
Ewald energy : -3.91592085355655E-01
psp_core : 6.17233244879084E-03
local_psp : -1.01083197264131E+00
spherical_terms : -6.36212857051166E-02
total_energy : -1.28183093674010E+00
total_energy_eV : -3.48803936632581E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 5, timimage: 1, image: 2, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.76947814963937E-01
Ewald energy : -3.91592085355655E-01
psp_core : 6.17233244879084E-03
xc_dc : -2.10093663822085E-02
spherical_terms : 1.54905959621726E-03
total_energy_dc : -1.28182787465679E+00
total_energy_dc_eV : -3.48803103397340E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.95990054E-04 sigma(3 2)= -5.11943578E-11
sigma(2 2)= 2.22890122E-03 sigma(3 1)= -2.29873454E-13
sigma(3 3)= 2.22890118E-03 sigma(2 1)= -3.61172145E-12
-Cartesian components of stress tensor (GPa) [Pressure= -5.3485E+01 GPa]
- sigma(1 1)= 2.93030341E+01 sigma(3 2)= -1.50618975E-06
- sigma(2 2)= 6.55765269E+01 sigma(3 1)= -6.76310936E-09
- sigma(3 3)= 6.55765258E+01 sigma(2 1)= -1.06260496E-07
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS) - CELL # 3/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 5, timimage: 1, image: 3, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2822649981871 -1.282E+00 1.989E-04 1.058E-01 1.207E-01 1.207E-01
ETOT 2 -1.2819077873356 3.572E-04 1.294E-08 1.203E-02 3.140E-03 1.238E-01
ETOT 3 -1.2818255557923 8.223E-05 1.340E-05 5.622E-05 1.621E-03 1.254E-01
ETOT 4 -1.2818277553080 -2.200E-06 2.213E-08 5.718E-06 8.847E-04 1.263E-01
ETOT 5 -1.2818278560865 -1.008E-07 6.782E-09 3.940E-07 7.941E-05 1.262E-01
ETOT 6 -1.2818278696808 -1.359E-08 4.009E-10 6.426E-08 1.211E-05 1.262E-01
ETOT 7 -1.2818278746580 -4.977E-09 1.301E-11 3.184E-09 1.246E-06 1.262E-01
ETOT 8 -1.2818278746568 1.173E-12 6.097E-12 4.514E-11 8.411E-07 1.262E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.95990054E-04 sigma(3 2)= -5.11943578E-11
sigma(2 2)= 2.22890122E-03 sigma(3 1)= -2.29873454E-13
sigma(3 3)= 2.22890118E-03 sigma(2 1)= -3.61172145E-12
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 8.411E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 5, timimage: 1, image: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: 1.173E-12, res2: 4.514E-11, residm: 6.097E-12, diffor: 8.411E-07, }
etotal : -1.28182787E+00
entropy : 0.00000000E+00
fermie : -4.38473907E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.95990054E-04, -3.61172145E-12, -2.29873454E-13, ]
- [ -3.61172145E-12, 2.22890122E-03, -5.11943578E-11, ]
- [ -2.29873454E-13, -5.11943578E-11, 2.22890118E-03, ]
pressure_GPa: -5.3485E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 2.8346E-01, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -1.26209491E-01, -5.34253026E-10, -4.76434691E-10, ]
- [ 1.26209491E-01, 5.34253026E-10, 4.76434691E-10, ]
force_length_stats: {min: 1.26209491E-01, max: 1.26209491E-01, mean: 1.26209491E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.31046301
2 0.89924 0.33321312
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010874959859506
Compensation charge over fine fft grid = 0.010862578499939
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03759
Atom # 2
-0.03759
Augmentation waves occupancies Rhoij:
Atom # 1
1.07409
Atom # 2
1.07407
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 60.944E-13; max= 60.968E-13
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.283458919933 0.000000000000 0.000000000000
rms dE/dt= 3.6434E-01; max dE/dt= 6.3088E-01; dE/dt below (all hartree)
1 0.630877483032 -0.000000026328 0.000000006236
2 -0.631217429248 -0.000000031670 0.000000001471
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.75000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.12620949122804 -0.00000000053425 -0.00000000047643
2 0.12620949122804 0.00000000053425 0.00000000047643
frms,max,avg= 7.2867084E-02 1.2620949E-01 3.399E-05 5.800E-09 -7.707E-10 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.48995243338689 -0.00000002747239 -0.00000002449925
2 6.48995243338689 0.00000002747239 0.00000002449925
frms,max,avg= 3.7469758E+00 6.4899524E+00 1.748E-03 2.982E-07 -3.963E-08 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43847 Average Vxc (hartree)= -0.26275
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43847 0.23075
--- !EnergyTerms
iteration_state : {dtset: 5, timimage: 1, image: 3, }
comment : Components of total free energy in Hartree
kinetic : 5.56075105578985E-01
hartree : 1.95846789328636E-01
xc : -5.73879820394429E-01
Ewald energy : -3.91592085355655E-01
psp_core : 6.17233244879084E-03
local_psp : -1.01083197264131E+00
spherical_terms : -6.36212857051166E-02
total_energy : -1.28183093674010E+00
total_energy_eV : -3.48803936632581E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 5, timimage: 1, image: 3, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.76947814963937E-01
Ewald energy : -3.91592085355655E-01
psp_core : 6.17233244879084E-03
xc_dc : -2.10093663822085E-02
spherical_terms : 1.54905959621726E-03
total_energy_dc : -1.28182787465679E+00
total_energy_dc_eV : -3.48803103397340E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.95990054E-04 sigma(3 2)= -5.11943578E-11
sigma(2 2)= 2.22890122E-03 sigma(3 1)= -2.29873454E-13
sigma(3 3)= 2.22890118E-03 sigma(2 1)= -3.61172145E-12
-Cartesian components of stress tensor (GPa) [Pressure= -5.3485E+01 GPa]
- sigma(1 1)= 2.93030341E+01 sigma(3 2)= -1.50618975E-06
- sigma(2 2)= 6.55765269E+01 sigma(3 1)= -6.76310936E-09
- sigma(3 3)= 6.55765258E+01 sigma(2 1)= -1.06260496E-07
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS) - CELL # 4/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 5, timimage: 1, image: 4, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2822649981871 -1.282E+00 1.989E-04 1.058E-01 1.207E-01 1.207E-01
ETOT 2 -1.2819077873356 3.572E-04 1.294E-08 1.203E-02 3.140E-03 1.238E-01
ETOT 3 -1.2818255557923 8.223E-05 1.340E-05 5.622E-05 1.621E-03 1.254E-01
ETOT 4 -1.2818277553080 -2.200E-06 2.213E-08 5.718E-06 8.847E-04 1.263E-01
ETOT 5 -1.2818278560865 -1.008E-07 6.782E-09 3.940E-07 7.941E-05 1.262E-01
ETOT 6 -1.2818278696808 -1.359E-08 4.009E-10 6.426E-08 1.211E-05 1.262E-01
ETOT 7 -1.2818278746580 -4.977E-09 1.301E-11 3.184E-09 1.246E-06 1.262E-01
ETOT 8 -1.2818278746568 1.173E-12 6.097E-12 4.514E-11 8.411E-07 1.262E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.95990054E-04 sigma(3 2)= -5.11943578E-11
sigma(2 2)= 2.22890122E-03 sigma(3 1)= -2.29873454E-13
sigma(3 3)= 2.22890118E-03 sigma(2 1)= -3.61172145E-12
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 8.411E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 5, timimage: 1, image: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: 1.173E-12, res2: 4.514E-11, residm: 6.097E-12, diffor: 8.411E-07, }
etotal : -1.28182787E+00
entropy : 0.00000000E+00
fermie : -4.38473907E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.95990054E-04, -3.61172145E-12, -2.29873454E-13, ]
- [ -3.61172145E-12, 2.22890122E-03, -5.11943578E-11, ]
- [ -2.29873454E-13, -5.11943578E-11, 2.22890118E-03, ]
pressure_GPa: -5.3485E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 2.8346E-01, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -1.26209491E-01, -5.34253026E-10, -4.76434691E-10, ]
- [ 1.26209491E-01, 5.34253026E-10, 4.76434691E-10, ]
force_length_stats: {min: 1.26209491E-01, max: 1.26209491E-01, mean: 1.26209491E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.31046301
2 0.89924 0.33321312
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010874959859506
Compensation charge over fine fft grid = 0.010862578499939
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03759
Atom # 2
-0.03759
Augmentation waves occupancies Rhoij:
Atom # 1
1.07409
Atom # 2
1.07407
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 60.944E-13; max= 60.968E-13
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.283458919933 0.000000000000 0.000000000000
rms dE/dt= 3.6434E-01; max dE/dt= 6.3088E-01; dE/dt below (all hartree)
1 0.630877483032 -0.000000026328 0.000000006236
2 -0.631217429248 -0.000000031670 0.000000001471
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.75000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.12620949122804 -0.00000000053425 -0.00000000047643
2 0.12620949122804 0.00000000053425 0.00000000047643
frms,max,avg= 7.2867084E-02 1.2620949E-01 3.399E-05 5.800E-09 -7.707E-10 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.48995243338689 -0.00000002747239 -0.00000002449925
2 6.48995243338689 0.00000002747239 0.00000002449925
frms,max,avg= 3.7469758E+00 6.4899524E+00 1.748E-03 2.982E-07 -3.963E-08 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43847 Average Vxc (hartree)= -0.26275
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43847 0.23075
--- !EnergyTerms
iteration_state : {dtset: 5, timimage: 1, image: 4, }
comment : Components of total free energy in Hartree
kinetic : 5.56075105578985E-01
hartree : 1.95846789328636E-01
xc : -5.73879820394429E-01
Ewald energy : -3.91592085355655E-01
psp_core : 6.17233244879084E-03
local_psp : -1.01083197264131E+00
spherical_terms : -6.36212857051166E-02
total_energy : -1.28183093674010E+00
total_energy_eV : -3.48803936632581E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 5, timimage: 1, image: 4, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.76947814963937E-01
Ewald energy : -3.91592085355655E-01
psp_core : 6.17233244879084E-03
xc_dc : -2.10093663822085E-02
spherical_terms : 1.54905959621726E-03
total_energy_dc : -1.28182787465679E+00
total_energy_dc_eV : -3.48803103397340E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.95990054E-04 sigma(3 2)= -5.11943578E-11
sigma(2 2)= 2.22890122E-03 sigma(3 1)= -2.29873454E-13
sigma(3 3)= 2.22890118E-03 sigma(2 1)= -3.61172145E-12
-Cartesian components of stress tensor (GPa) [Pressure= -5.3485E+01 GPa]
- sigma(1 1)= 2.93030341E+01 sigma(3 2)= -1.50618975E-06
- sigma(2 2)= 6.55765269E+01 sigma(3 1)= -6.76310936E-09
- sigma(3 3)= 6.55765258E+01 sigma(2 1)= -1.06260496E-07
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS) - CELL # 5/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 5, timimage: 1, image: 5, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2822649981871 -1.282E+00 1.989E-04 1.058E-01 1.207E-01 1.207E-01
ETOT 2 -1.2819077873356 3.572E-04 1.294E-08 1.203E-02 3.140E-03 1.238E-01
ETOT 3 -1.2818255557923 8.223E-05 1.340E-05 5.622E-05 1.621E-03 1.254E-01
ETOT 4 -1.2818277553080 -2.200E-06 2.213E-08 5.718E-06 8.847E-04 1.263E-01
ETOT 5 -1.2818278560865 -1.008E-07 6.782E-09 3.940E-07 7.941E-05 1.262E-01
ETOT 6 -1.2818278696808 -1.359E-08 4.009E-10 6.426E-08 1.211E-05 1.262E-01
ETOT 7 -1.2818278746580 -4.977E-09 1.301E-11 3.184E-09 1.246E-06 1.262E-01
ETOT 8 -1.2818278746568 1.173E-12 6.097E-12 4.514E-11 8.411E-07 1.262E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.95990054E-04 sigma(3 2)= -5.11943578E-11
sigma(2 2)= 2.22890122E-03 sigma(3 1)= -2.29873454E-13
sigma(3 3)= 2.22890118E-03 sigma(2 1)= -3.61172145E-12
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 8.411E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 5, timimage: 1, image: 5, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: 1.173E-12, res2: 4.514E-11, residm: 6.097E-12, diffor: 8.411E-07, }
etotal : -1.28182787E+00
entropy : 0.00000000E+00
fermie : -4.38473907E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.95990054E-04, -3.61172145E-12, -2.29873454E-13, ]
- [ -3.61172145E-12, 2.22890122E-03, -5.11943578E-11, ]
- [ -2.29873454E-13, -5.11943578E-11, 2.22890118E-03, ]
pressure_GPa: -5.3485E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 2.8346E-01, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -1.26209491E-01, -5.34253026E-10, -4.76434691E-10, ]
- [ 1.26209491E-01, 5.34253026E-10, 4.76434691E-10, ]
force_length_stats: {min: 1.26209491E-01, max: 1.26209491E-01, mean: 1.26209491E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.31046301
2 0.89924 0.33321312
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010874959859506
Compensation charge over fine fft grid = 0.010862578499939
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03759
Atom # 2
-0.03759
Augmentation waves occupancies Rhoij:
Atom # 1
1.07409
Atom # 2
1.07407
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 60.944E-13; max= 60.968E-13
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.283458919933 0.000000000000 0.000000000000
rms dE/dt= 3.6434E-01; max dE/dt= 6.3088E-01; dE/dt below (all hartree)
1 0.630877483032 -0.000000026328 0.000000006236
2 -0.631217429248 -0.000000031670 0.000000001471
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.75000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.12620949122804 -0.00000000053425 -0.00000000047643
2 0.12620949122804 0.00000000053425 0.00000000047643
frms,max,avg= 7.2867084E-02 1.2620949E-01 3.399E-05 5.800E-09 -7.707E-10 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.48995243338689 -0.00000002747239 -0.00000002449925
2 6.48995243338689 0.00000002747239 0.00000002449925
frms,max,avg= 3.7469758E+00 6.4899524E+00 1.748E-03 2.982E-07 -3.963E-08 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43847 Average Vxc (hartree)= -0.26275
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43847 0.23075
--- !EnergyTerms
iteration_state : {dtset: 5, timimage: 1, image: 5, }
comment : Components of total free energy in Hartree
kinetic : 5.56075105578985E-01
hartree : 1.95846789328636E-01
xc : -5.73879820394429E-01
Ewald energy : -3.91592085355655E-01
psp_core : 6.17233244879084E-03
local_psp : -1.01083197264131E+00
spherical_terms : -6.36212857051166E-02
total_energy : -1.28183093674010E+00
total_energy_eV : -3.48803936632581E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 5, timimage: 1, image: 5, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.76947814963937E-01
Ewald energy : -3.91592085355655E-01
psp_core : 6.17233244879084E-03
xc_dc : -2.10093663822085E-02
spherical_terms : 1.54905959621726E-03
total_energy_dc : -1.28182787465679E+00
total_energy_dc_eV : -3.48803103397340E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.95990054E-04 sigma(3 2)= -5.11943578E-11
sigma(2 2)= 2.22890122E-03 sigma(3 1)= -2.29873454E-13
sigma(3 3)= 2.22890118E-03 sigma(2 1)= -3.61172145E-12
-Cartesian components of stress tensor (GPa) [Pressure= -5.3485E+01 GPa]
- sigma(1 1)= 2.93030341E+01 sigma(3 2)= -1.50618975E-06
- sigma(2 2)= 6.55765269E+01 sigma(3 1)= -6.76310936E-09
- sigma(3 3)= 6.55765258E+01 sigma(2 1)= -1.06260496E-07
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS) - CELL # 6/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 5, timimage: 1, image: 6, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2822649981871 -1.282E+00 1.989E-04 1.058E-01 1.207E-01 1.207E-01
ETOT 2 -1.2819077873356 3.572E-04 1.294E-08 1.203E-02 3.140E-03 1.238E-01
ETOT 3 -1.2818255557923 8.223E-05 1.340E-05 5.622E-05 1.621E-03 1.254E-01
ETOT 4 -1.2818277553080 -2.200E-06 2.213E-08 5.718E-06 8.847E-04 1.263E-01
ETOT 5 -1.2818278560865 -1.008E-07 6.782E-09 3.940E-07 7.941E-05 1.262E-01
ETOT 6 -1.2818278696808 -1.359E-08 4.009E-10 6.426E-08 1.211E-05 1.262E-01
ETOT 7 -1.2818278746580 -4.977E-09 1.301E-11 3.184E-09 1.246E-06 1.262E-01
ETOT 8 -1.2818278746568 1.173E-12 6.097E-12 4.514E-11 8.411E-07 1.262E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.95990054E-04 sigma(3 2)= -5.11943578E-11
sigma(2 2)= 2.22890122E-03 sigma(3 1)= -2.29873454E-13
sigma(3 3)= 2.22890118E-03 sigma(2 1)= -3.61172145E-12
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 8.411E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 5, timimage: 1, image: 6, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: 1.173E-12, res2: 4.514E-11, residm: 6.097E-12, diffor: 8.411E-07, }
etotal : -1.28182787E+00
entropy : 0.00000000E+00
fermie : -4.38473907E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.95990054E-04, -3.61172145E-12, -2.29873454E-13, ]
- [ -3.61172145E-12, 2.22890122E-03, -5.11943578E-11, ]
- [ -2.29873454E-13, -5.11943578E-11, 2.22890118E-03, ]
pressure_GPa: -5.3485E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 2.8346E-01, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -1.26209491E-01, -5.34253026E-10, -4.76434691E-10, ]
- [ 1.26209491E-01, 5.34253026E-10, 4.76434691E-10, ]
force_length_stats: {min: 1.26209491E-01, max: 1.26209491E-01, mean: 1.26209491E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.31046301
2 0.89924 0.33321312
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010874959859506
Compensation charge over fine fft grid = 0.010862578499939
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03759
Atom # 2
-0.03759
Augmentation waves occupancies Rhoij:
Atom # 1
1.07409
Atom # 2
1.07407
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 60.944E-13; max= 60.968E-13
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.283458919933 0.000000000000 0.000000000000
rms dE/dt= 3.6434E-01; max dE/dt= 6.3088E-01; dE/dt below (all hartree)
1 0.630877483032 -0.000000026328 0.000000006236
2 -0.631217429248 -0.000000031670 0.000000001471
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.75000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.12620949122804 -0.00000000053425 -0.00000000047643
2 0.12620949122804 0.00000000053425 0.00000000047643
frms,max,avg= 7.2867084E-02 1.2620949E-01 3.399E-05 5.800E-09 -7.707E-10 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.48995243338689 -0.00000002747239 -0.00000002449925
2 6.48995243338689 0.00000002747239 0.00000002449925
frms,max,avg= 3.7469758E+00 6.4899524E+00 1.748E-03 2.982E-07 -3.963E-08 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43847 Average Vxc (hartree)= -0.26275
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43847 0.23075
--- !EnergyTerms
iteration_state : {dtset: 5, timimage: 1, image: 6, }
comment : Components of total free energy in Hartree
kinetic : 5.56075105578985E-01
hartree : 1.95846789328636E-01
xc : -5.73879820394429E-01
Ewald energy : -3.91592085355655E-01
psp_core : 6.17233244879084E-03
local_psp : -1.01083197264131E+00
spherical_terms : -6.36212857051166E-02
total_energy : -1.28183093674010E+00
total_energy_eV : -3.48803936632581E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 5, timimage: 1, image: 6, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.76947814963937E-01
Ewald energy : -3.91592085355655E-01
psp_core : 6.17233244879084E-03
xc_dc : -2.10093663822085E-02
spherical_terms : 1.54905959621726E-03
total_energy_dc : -1.28182787465679E+00
total_energy_dc_eV : -3.48803103397340E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.95990054E-04 sigma(3 2)= -5.11943578E-11
sigma(2 2)= 2.22890122E-03 sigma(3 1)= -2.29873454E-13
sigma(3 3)= 2.22890118E-03 sigma(2 1)= -3.61172145E-12
-Cartesian components of stress tensor (GPa) [Pressure= -5.3485E+01 GPa]
- sigma(1 1)= 2.93030341E+01 sigma(3 2)= -1.50618975E-06
- sigma(2 2)= 6.55765269E+01 sigma(3 1)= -6.76310936E-09
- sigma(3 3)= 6.55765258E+01 sigma(2 1)= -1.06260496E-07
------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS):
Moving images of the cell...
This is a PIMD calculation from scratch
In the initial configuration, the temperature is 600.00000 K
At PIMD time step 1, the temperature is 607.97269 K
Energy:
Internal energy (PRIMITIVE estimator) = -1.264727071 Ha
Internal energy (VIRIAL estimator) = -1.278977741 Ha
Stress tensor from PRIMITIVE estimator (Ha/Bohr^3):
0.000904786 -0.000000000 -0.000000000
-0.000000000 0.002137697 -0.000000000
-0.000000000 -0.000000000 0.002137697
Pressure (primitive estimator) = -50.802040056 GPa
Center of mass, in cartes. coordinates :
0.7086472998 0.0000000000 0.0000000000
Center of mass, in reduced coordinates :
0.1417294600 0.0000000000 0.0000000000
Atomic positions:
xred
0.0000000000 0.0000000000 0.0000000000
0.2834589199 0.0000000000 0.0000000000
xred_2img
0.0000000000 0.0000000000 0.0000000000
0.2834589199 0.0000000000 0.0000000000
xred_3img
0.0000000000 0.0000000000 0.0000000000
0.2834589199 0.0000000000 0.0000000000
xred_4img
0.0000000000 0.0000000000 0.0000000000
0.2834589199 0.0000000000 0.0000000000
xred_5img
0.0000000000 0.0000000000 0.0000000000
0.2834589199 0.0000000000 0.0000000000
xred_6img
0.0000000000 0.0000000000 0.0000000000
0.2834589199 0.0000000000 0.0000000000
Velocities:
vel
-0.0002338411 0.0010984100 -0.0013503975
0.0013796000 0.0003164824 0.0010573716
vel_2img
0.0001910060 0.0005879591 0.0000977998
0.0003178191 0.0001021478 -0.0003575119
vel_3img
0.0001057593 0.0003266789 0.0004680618
0.0000978660 -0.0002249884 0.0000983214
vel_4img
-0.0000929446 0.0000410955 -0.0001362730
0.0000662059 -0.0001314064 0.0001016030
vel_5img
-0.0000472560 0.0000770600 -0.0002872016
-0.0001758206 -0.0003785864 0.0001568818
vel_6img
-0.0001867937 -0.0000543158 -0.0002450150
0.0001575514 0.0001872192 0.0003513736
================================================================================
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS) - TIME STEP 2
================================================================================
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS) - CELL # 1/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 5, timimage: 2, image: 1, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2833762190870 -1.283E+00 1.976E-04 1.715E-04 1.226E-01 1.226E-01
ETOT 2 -1.2834005263998 -2.431E-05 1.038E-09 2.635E-05 1.818E-03 1.208E-01
ETOT 3 -1.2834012098712 -6.835E-07 5.530E-09 5.183E-06 5.696E-05 1.208E-01
ETOT 4 -1.2834014005074 -1.906E-07 2.294E-09 7.860E-08 5.636E-05 1.209E-01
ETOT 5 -1.2834014054468 -4.939E-09 4.303E-11 3.665E-09 5.847E-06 1.209E-01
ETOT 6 -1.2834014057295 -2.826E-10 2.841E-12 3.336E-10 2.194E-06 1.209E-01
ETOT 7 -1.2834014057570 -2.755E-11 3.143E-14 2.877E-11 3.373E-07 1.209E-01
ETOT 8 -1.2834014057591 -2.078E-12 8.121E-15 1.004E-12 7.590E-08 1.209E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.05820848E-03 sigma(3 2)= 1.09991769E-07
sigma(2 2)= 2.22807477E-03 sigma(3 1)= -1.49907515E-05
sigma(3 3)= 2.22803240E-03 sigma(2 1)= 1.08149529E-05
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 7.590E-08 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 5, timimage: 2, image: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -2.078E-12, res2: 1.004E-12, residm: 8.121E-15, diffor: 7.590E-08, }
etotal : -1.28340141E+00
entropy : 0.00000000E+00
fermie : -4.37521858E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.05820848E-03, 1.08149529E-05, -1.49907515E-05, ]
- [ 1.08149529E-05, 2.22807477E-03, 1.09991769E-07, ]
- [ -1.49907515E-05, 1.09991769E-07, 2.22803240E-03, ]
pressure_GPa: -5.4079E+01
xred :
- [ -2.2451E-04, 2.3022E-03, -1.6724E-03, H]
- [ 2.8576E-01, 4.4518E-04, 8.9693E-04, H]
cartesian_forces: # hartree/bohr
- [ -1.20870394E-01, 7.73481883E-04, -1.07145248E-03, ]
- [ 1.20870394E-01, -7.73481883E-04, 1.07145248E-03, ]
force_length_stats: {min: 1.20877617E-01, max: 1.20877617E-01, mean: 1.20877617E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.30753680
2 0.89924 0.33188896
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010759457641163
Compensation charge over fine fft grid = 0.010748025631140
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03758
Atom # 2
-0.03758
Augmentation waves occupancies Rhoij:
Atom # 1
1.06269
Atom # 2
1.06267
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 80.851E-16; max= 81.210E-16
reduced coordinates (array xred) for 2 atoms
-0.000224511963 0.002302203409 -0.001672358733
0.285764121278 0.000445184585 0.000896927150
rms dE/dt= 3.4894E-01; max dE/dt= 6.0414E-01; dE/dt below (all hartree)
1 0.604139093569 -0.003888393812 0.005358784125
2 -0.604564845475 0.003846425022 -0.005355740673
cartesian coordinates (angstrom) at end:
1 -0.00059403307036 0.00609136786890 -0.00442487062929
2 0.75609930006524 0.00117790767928 0.00237316702873
cartesian forces (hartree/bohr) at end:
1 -0.12087039390439 0.00077348188331 -0.00107145247980
2 0.12087039390439 -0.00077348188331 0.00107145247980
frms,max,avg= 6.9788725E-02 1.2087039E-01 4.258E-05 4.197E-06 -3.043E-07 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.21540503342067 0.03977403428177 -0.05509629712357
2 6.21540503342067 -0.03977403428177 0.05509629712357
frms,max,avg= 3.5886802E+00 6.2154050E+00 2.189E-03 2.158E-04 -1.565E-05 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43752 Average Vxc (hartree)= -0.26304
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43752 0.23242
--- !EnergyTerms
iteration_state : {dtset: 5, timimage: 2, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 5.50206706887633E-01
hartree : 1.93347544898700E-01
xc : -5.72518372259867E-01
Ewald energy : -3.97119651212498E-01
psp_core : 6.17233244879084E-03
local_psp : -1.00056089414220E+00
spherical_terms : -6.29292135629010E-02
total_energy : -1.28340154694235E+00
total_energy_eV : -3.49231321403660E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 5, timimage: 2, image: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.75043716029761E-01
Ewald energy : -3.97119651212498E-01
psp_core : 6.17233244879084E-03
xc_dc : -1.89410932322958E-02
spherical_terms : 1.53072226665579E-03
total_energy_dc : -1.28340140575911E+00
total_energy_dc_eV : -3.49231282985747E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.05820848E-03 sigma(3 2)= 1.09991769E-07
sigma(2 2)= 2.22807477E-03 sigma(3 1)= -1.49907515E-05
sigma(3 3)= 2.22803240E-03 sigma(2 1)= 1.08149529E-05
-Cartesian components of stress tensor (GPa) [Pressure= -5.4079E+01 GPa]
- sigma(1 1)= 3.11335631E+01 sigma(3 2)= 3.23606904E-03
- sigma(2 2)= 6.55522119E+01 sigma(3 1)= -4.41043061E-01
- sigma(3 3)= 6.55509653E+01 sigma(2 1)= 3.18186847E-01
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS) - CELL # 2/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 5, timimage: 2, image: 2, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2827258845971 -1.283E+00 2.067E-04 9.172E-05 1.248E-01 1.248E-01
ETOT 2 -1.2827472122970 -2.133E-05 1.069E-09 2.278E-05 1.800E-03 1.230E-01
ETOT 3 -1.2827474346078 -2.223E-07 5.864E-09 6.198E-06 4.820E-05 1.230E-01
ETOT 4 -1.2827475439931 -1.094E-07 5.333E-09 6.204E-08 6.412E-05 1.231E-01
ETOT 5 -1.2827475475463 -3.553E-09 3.165E-11 5.061E-09 1.349E-05 1.231E-01
ETOT 6 -1.2827475476931 -1.469E-10 7.487E-12 3.042E-10 2.791E-06 1.231E-01
ETOT 7 -1.2827475477100 -1.689E-11 5.073E-14 4.374E-11 4.329E-07 1.231E-01
ETOT 8 -1.2827475477121 -2.079E-12 2.433E-14 7.396E-13 1.299E-07 1.231E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.03211307E-03 sigma(3 2)= -7.34064448E-09
sigma(2 2)= 2.22843340E-03 sigma(3 1)= -5.86788057E-06
sigma(3 3)= 2.22842281E-03 sigma(2 1)= -2.44626404E-06
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 1.299E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 5, timimage: 2, image: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -2.079E-12, res2: 7.396E-13, residm: 2.433E-14, diffor: 1.299E-07, }
etotal : -1.28274755E+00
entropy : 0.00000000E+00
fermie : -4.37921659E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.03211307E-03, -2.44626404E-06, -5.86788057E-06, ]
- [ -2.44626404E-06, 2.22843340E-03, -7.34064448E-09, ]
- [ -5.86788057E-06, -7.34064448E-09, 2.22842281E-03, ]
pressure_GPa: -5.3830E+01
xred :
- [ 1.3557E-04, 1.0003E-03, -1.1846E-03, H]
- [ 2.8507E-01, 1.4082E-03, -1.9514E-04, H]
cartesian_forces: # hartree/bohr
- [ -1.23092538E-01, -1.75033038E-04, -4.21381519E-04, ]
- [ 1.23092538E-01, 1.75033038E-04, 4.21381519E-04, ]
force_length_stats: {min: 1.23093384E-01, max: 1.23093384E-01, mean: 1.23093384E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.30851397
2 0.89924 0.33268933
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010807759267565
Compensation charge over fine fft grid = 0.010796032974104
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03758
Atom # 2
-0.03758
Augmentation waves occupancies Rhoij:
Atom # 1
1.06746
Atom # 2
1.06744
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 23.058E-15; max= 24.329E-15
reduced coordinates (array xred) for 2 atoms
0.000135572431 0.001000293243 -0.001184568741
0.285067602961 0.001408239637 -0.000195141833
rms dE/dt= 3.5534E-01; max dE/dt= 6.1526E-01; dE/dt below (all hartree)
1 0.615261216231 0.000852125714 0.002117417151
2 -0.615664167742 -0.000898204662 -0.002096398037
cartesian coordinates (angstrom) at end:
1 0.00035870920364 0.00264666192928 -0.00313423389851
2 0.75425639197160 0.00372604159985 -0.00051632305232
cartesian forces (hartree/bohr) at end:
1 -0.12309253839726 -0.00017503303755 -0.00042138151872
2 0.12309253839726 0.00017503303755 0.00042138151872
frms,max,avg= 7.1067998E-02 1.2309254E-01 4.030E-05 4.608E-06 -2.102E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.32967228795502 -0.00900055991776 -0.02166830708349
2 6.32967228795502 0.00900055991776 0.02166830708349
frms,max,avg= 3.6544631E+00 6.3296723E+00 2.072E-03 2.369E-04 -1.081E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43792 Average Vxc (hartree)= -0.26292
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43792 0.23172
--- !EnergyTerms
iteration_state : {dtset: 5, timimage: 2, image: 2, }
comment : Components of total free energy in Hartree
kinetic : 5.52666953194825E-01
hartree : 1.94395483224737E-01
xc : -5.73089411258104E-01
Ewald energy : -3.94806683161162E-01
psp_core : 6.17233244879084E-03
local_psp : -1.00486785118143E+00
spherical_terms : -6.32186059093008E-02
total_energy : -1.28274778264165E+00
total_energy_eV : -3.49053423090257E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 5, timimage: 2, image: 2, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.75843317107125E-01
Ewald energy : -3.94806683161162E-01
psp_core : 6.17233244879084E-03
xc_dc : -1.98082716708436E-02
spherical_terms : 1.53839177822865E-03
total_energy_dc : -1.28274754771211E+00
total_energy_dc_eV : -3.49053359162679E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.03211307E-03 sigma(3 2)= -7.34064448E-09
sigma(2 2)= 2.22843340E-03 sigma(3 1)= -5.86788057E-06
sigma(3 3)= 2.22842281E-03 sigma(2 1)= -2.44626404E-06
-Cartesian components of stress tensor (GPa) [Pressure= -5.3830E+01 GPa]
- sigma(1 1)= 3.03658098E+01 sigma(3 2)= -2.15969180E-04
- sigma(2 2)= 6.55627633E+01 sigma(3 1)= -1.72638978E-01
- sigma(3 3)= 6.55624515E+01 sigma(2 1)= -7.19715608E-02
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS) - CELL # 3/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 5, timimage: 2, image: 3, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2827390593600 -1.283E+00 2.001E-04 1.284E-04 1.246E-01 1.246E-01
ETOT 2 -1.2827619376715 -2.288E-05 1.060E-09 3.124E-05 1.742E-03 1.229E-01
ETOT 3 -1.2827623944907 -4.568E-07 8.515E-09 6.376E-06 5.741E-05 1.230E-01
ETOT 4 -1.2827625433058 -1.488E-07 4.439E-09 6.648E-08 6.302E-05 1.230E-01
ETOT 5 -1.2827625470820 -3.776E-09 4.491E-11 5.254E-09 1.075E-05 1.230E-01
ETOT 6 -1.2827625472863 -2.043E-10 8.312E-12 2.603E-10 2.907E-06 1.230E-01
ETOT 7 -1.2827625472996 -1.328E-11 7.894E-14 7.125E-11 4.502E-07 1.230E-01
ETOT 8 -1.2827625473034 -3.828E-12 8.563E-14 5.848E-12 2.223E-07 1.230E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.03314704E-03 sigma(3 2)= -3.05147420E-08
sigma(2 2)= 2.22842397E-03 sigma(3 1)= -2.75007871E-05
sigma(3 3)= 2.22810693E-03 sigma(2 1)= -1.69028069E-06
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 2.223E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 5, timimage: 2, image: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -3.828E-12, res2: 5.848E-12, residm: 8.563E-14, diffor: 2.223E-07, }
etotal : -1.28276255E+00
entropy : 0.00000000E+00
fermie : -4.37910090E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.03314704E-03, -1.69028069E-06, -2.75007871E-05, ]
- [ -1.69028069E-06, 2.22842397E-03, -3.05147420E-08, ]
- [ -2.75007871E-05, -3.05147420E-08, 2.22810693E-03, ]
pressure_GPa: -5.3837E+01
xred :
- [ -7.8373E-04, -1.7313E-05, -2.8651E-03, H]
- [ 2.8414E-01, 2.6692E-04, 1.7661E-03, H]
cartesian_forces: # hartree/bohr
- [ -1.23021776E-01, -1.21258576E-04, -1.97359349E-03, ]
- [ 1.23021776E-01, 1.21258576E-04, 1.97359349E-03, ]
force_length_stats: {min: 1.23037666E-01, max: 1.23037666E-01, mean: 1.23037666E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.30934626
2 0.89924 0.33183151
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010806588121397
Compensation charge over fine fft grid = 0.010794635872210
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03758
Atom # 2
-0.03758
Augmentation waves occupancies Rhoij:
Atom # 1
1.06734
Atom # 2
1.06732
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 80.850E-15; max= 85.627E-15
reduced coordinates (array xred) for 2 atoms
-0.000783726510 -0.000017313044 -0.002865093887
0.284138007306 0.000266920638 0.001766083681
rms dE/dt= 3.5518E-01; max dE/dt= 6.1493E-01; dE/dt below (all hartree)
1 0.614929214565 0.000603261891 0.009868187920
2 -0.615288545908 -0.000609323865 -0.009867747029
cartesian coordinates (angstrom) at end:
1 -0.00207365103460 -0.00004580834100 -0.00758071192702
2 0.75179678780130 0.00070624159115 0.00467285616296
cartesian forces (hartree/bohr) at end:
1 -0.12302177604730 -0.00012125857557 -0.00197359349488
2 0.12302177604730 0.00012125857557 0.00197359349488
frms,max,avg= 7.1035829E-02 1.2302178E-01 3.593E-05 6.062E-07 -4.409E-08 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.32603354192395 -0.00623536613568 -0.10148624940969
2 6.32603354192395 0.00623536613568 0.10148624940969
frms,max,avg= 3.6528089E+00 6.3260335E+00 1.848E-03 3.117E-05 -2.267E-06 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43791 Average Vxc (hartree)= -0.26292
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43791 0.23173
--- !EnergyTerms
iteration_state : {dtset: 5, timimage: 2, image: 3, }
comment : Components of total free energy in Hartree
kinetic : 5.52605595357386E-01
hartree : 1.94368245461228E-01
xc : -5.73074836504554E-01
Ewald energy : -3.94867262902360E-01
psp_core : 6.17233244879084E-03
local_psp : -1.00475606297910E+00
spherical_terms : -6.32115887469790E-02
total_energy : -1.28276357786559E+00
total_energy_eV : -3.49057721189276E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 5, timimage: 2, image: 3, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.75820180253764E-01
Ewald energy : -3.94867262902360E-01
psp_core : 6.17233244879084E-03
xc_dc : -1.97856424331766E-02
spherical_terms : 1.53820583708128E-03
total_energy_dc : -1.28276254730343E+00
total_energy_dc_eV : -3.49057440759050E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.03314704E-03 sigma(3 2)= -3.05147420E-08
sigma(2 2)= 2.22842397E-03 sigma(3 1)= -2.75007871E-05
sigma(3 3)= 2.22810693E-03 sigma(2 1)= -1.69028069E-06
-Cartesian components of stress tensor (GPa) [Pressure= -5.3837E+01 GPa]
- sigma(1 1)= 3.03962301E+01 sigma(3 2)= -8.97774555E-04
- sigma(2 2)= 6.55624856E+01 sigma(3 1)= -8.09100953E-01
- sigma(3 3)= 6.55531581E+01 sigma(2 1)= -4.97297663E-02
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS) - CELL # 4/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 5, timimage: 2, image: 4, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2826507679735 -1.283E+00 1.926E-04 9.336E-05 1.250E-01 1.250E-01
ETOT 2 -1.2826708988941 -2.013E-05 9.679E-10 2.285E-05 1.761E-03 1.232E-01
ETOT 3 -1.2826711115987 -2.127E-07 6.004E-09 5.760E-06 4.847E-05 1.233E-01
ETOT 4 -1.2826712136803 -1.021E-07 4.765E-09 4.957E-08 6.110E-05 1.233E-01
ETOT 5 -1.2826712168259 -3.146E-09 3.435E-11 3.939E-09 1.185E-05 1.233E-01
ETOT 6 -1.2826712169669 -1.409E-10 6.703E-12 1.623E-10 2.624E-06 1.233E-01
ETOT 7 -1.2826712169769 -1.009E-11 4.218E-14 3.952E-11 4.218E-07 1.233E-01
ETOT 8 -1.2826712169790 -2.083E-12 4.024E-14 1.088E-12 1.674E-07 1.233E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.02933843E-03 sigma(3 2)= 2.97155218E-08
sigma(2 2)= 2.22847746E-03 sigma(3 1)= -1.90434581E-05
sigma(3 3)= 2.22832787E-03 sigma(2 1)= 2.36546265E-06
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 1.674E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 5, timimage: 2, image: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -2.083E-12, res2: 1.088E-12, residm: 4.024E-14, diffor: 1.674E-07, }
etotal : -1.28267122E+00
entropy : 0.00000000E+00
fermie : -4.37966673E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.02933843E-03, 2.36546265E-06, -1.90434581E-05, ]
- [ 2.36546265E-06, 2.22847746E-03, 2.97155218E-08, ]
- [ -1.90434581E-05, 2.97155218E-08, 2.22832787E-03, ]
pressure_GPa: -5.3803E+01
xred :
- [ -6.1495E-04, 5.8999E-05, -1.5735E-03, H]
- [ 2.8418E-01, -3.3785E-04, 1.6242E-03, H]
cartesian_forces: # hartree/bohr
- [ -1.23340513E-01, 1.69795616E-04, -1.36730944E-03, ]
- [ 1.23340513E-01, -1.69795616E-04, 1.36730944E-03, ]
force_length_stats: {min: 1.23348209E-01, max: 1.23348209E-01, mean: 1.23348209E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.30937546
2 0.89924 0.33205940
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010813314919041
Compensation charge over fine fft grid = 0.010801337772415
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03758
Atom # 2
-0.03758
Augmentation waves occupancies Rhoij:
Atom # 1
1.06801
Atom # 2
1.06799
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 38.692E-15; max= 40.242E-15
reduced coordinates (array xred) for 2 atoms
-0.000614948374 0.000058998573 -0.001573528018
0.284177742337 -0.000337845152 0.001624227838
rms dE/dt= 3.5608E-01; max dE/dt= 6.1652E-01; dE/dt below (all hartree)
1 0.616521019017 -0.000845646908 0.006829229882
2 -0.616884115842 0.000852309248 -0.006843864486
cartesian coordinates (angstrom) at end:
1 -0.00162708331954 0.00015610350170 -0.00416337582225
2 0.75190192216638 -0.00089389977210 0.00429752176751
cartesian forces (hartree/bohr) at end:
1 -0.12334051348586 0.00016979561561 -0.00136730943678
2 0.12334051348586 -0.00016979561561 0.00136730943678
frms,max,avg= 7.1215122E-02 1.2334051E-01 3.631E-05 -6.662E-07 1.463E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.34242367863124 0.00873124087554 -0.07030987226163
2 6.34242367863124 -0.00873124087554 0.07030987226163
frms,max,avg= 3.6620285E+00 6.3424237E+00 1.867E-03 -3.426E-05 7.525E-05 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43797 Average Vxc (hartree)= -0.26291
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43797 0.23164
--- !EnergyTerms
iteration_state : {dtset: 5, timimage: 2, image: 4, }
comment : Components of total free energy in Hartree
kinetic : 5.52949089378812E-01
hartree : 1.94514912919819E-01
xc : -5.73154670550772E-01
Ewald energy : -3.94542435279518E-01
psp_core : 6.17233244879084E-03
local_psp : -1.00535895956101E+00
spherical_terms : -6.32518940081961E-02
total_energy : -1.28267162465207E+00
total_energy_eV : -3.49032699447374E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 5, timimage: 2, image: 4, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.75933346878306E-01
Ewald energy : -3.94542435279518E-01
psp_core : 6.17233244879084E-03
xc_dc : -1.99070410986140E-02
spherical_terms : 1.53927382861924E-03
total_energy_dc : -1.28267121697903E+00
total_energy_dc_eV : -3.49032588513897E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.02933843E-03 sigma(3 2)= 2.97155218E-08
sigma(2 2)= 2.22847746E-03 sigma(3 1)= -1.90434581E-05
sigma(3 3)= 2.22832787E-03 sigma(2 1)= 2.36546265E-06
-Cartesian components of stress tensor (GPa) [Pressure= -5.3803E+01 GPa]
- sigma(1 1)= 3.02841772E+01 sigma(3 2)= 8.74260689E-04
- sigma(2 2)= 6.55640595E+01 sigma(3 1)= -5.60277786E-01
- sigma(3 3)= 6.55596583E+01 sigma(2 1)= 6.95943021E-02
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS) - CELL # 5/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 5, timimage: 2, image: 5, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2829784182449 -1.283E+00 2.040E-04 1.259E-04 1.239E-01 1.239E-01
ETOT 2 -1.2829993734961 -2.096E-05 1.032E-09 1.958E-05 1.819E-03 1.221E-01
ETOT 3 -1.2829996753694 -3.019E-07 4.854E-09 4.584E-06 4.830E-05 1.222E-01
ETOT 4 -1.2829997943155 -1.189E-07 2.962E-09 6.008E-08 5.558E-05 1.222E-01
ETOT 5 -1.2829997977712 -3.456E-09 4.490E-11 2.572E-09 7.921E-06 1.222E-01
ETOT 6 -1.2829997979241 -1.528E-10 2.724E-12 2.398E-10 2.117E-06 1.222E-01
ETOT 7 -1.2829997979429 -1.885E-11 2.065E-14 2.218E-11 3.356E-07 1.222E-01
ETOT 8 -1.2829997979444 -1.448E-12 8.795E-15 5.711E-13 6.997E-08 1.222E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.04216422E-03 sigma(3 2)= 4.37091685E-10
sigma(2 2)= 2.22832220E-03 sigma(3 1)= -1.07066964E-05
sigma(3 3)= 2.22827460E-03 sigma(2 1)= 2.71232436E-07
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 6.997E-08 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 5, timimage: 2, image: 5, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -1.448E-12, res2: 5.711E-13, residm: 8.795E-15, diffor: 6.997E-08, }
etotal : -1.28299980E+00
entropy : 0.00000000E+00
fermie : -4.37768099E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.04216422E-03, 2.71232436E-07, -1.07066964E-05, ]
- [ 2.71232436E-07, 2.22832220E-03, 4.37091685E-10, ]
- [ -1.07066964E-05, 4.37091685E-10, 2.22827460E-03, ]
pressure_GPa: -5.3926E+01
xred :
- [ -2.5367E-04, 8.4739E-04, -2.4878E-04, H]
- [ 2.8509E-01, 7.9900E-04, 1.5632E-03, H]
cartesian_forces: # hartree/bohr
- [ -1.22234855E-01, 1.97692939E-05, -7.66834795E-04, ]
- [ 1.22234855E-01, -1.97692939E-05, 7.66834795E-04, ]
force_length_stats: {min: 1.22237262E-01, max: 1.22237262E-01, mean: 1.22237262E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.30838030
2 0.89924 0.33215695
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010789169549647
Compensation charge over fine fft grid = 0.010777484416288
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03758
Atom # 2
-0.03758
Augmentation waves occupancies Rhoij:
Atom # 1
1.06562
Atom # 2
1.06560
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 87.603E-16; max= 87.955E-16
reduced coordinates (array xred) for 2 atoms
-0.000253665834 0.000847392291 -0.000248784739
0.285086085349 0.000798999777 0.001563224506
rms dE/dt= 3.5287E-01; max dE/dt= 6.1097E-01; dE/dt below (all hartree)
1 0.610973875437 -0.000113899930 0.003818243921
2 -0.611374673354 0.000083793010 -0.003850104034
cartesian coordinates (angstrom) at end:
1 -0.00067117088883 0.00224210343672 -0.00065825606839
2 0.75430529426326 0.00211406235854 0.00413611390135
cartesian forces (hartree/bohr) at end:
1 -0.12223485487908 0.00001976929395 -0.00076683479548
2 0.12223485487908 -0.00001976929395 0.00076683479548
frms,max,avg= 7.0573716E-02 1.2223485E-01 4.008E-05 3.011E-06 3.186E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.28556843188444 0.00101657788257 -0.03943222731094
2 6.28556843188444 -0.00101657788257 0.03943222731094
frms,max,avg= 3.6290461E+00 6.2855684E+00 2.061E-03 1.548E-04 1.638E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43777 Average Vxc (hartree)= -0.26297
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43777 0.23198
--- !EnergyTerms
iteration_state : {dtset: 5, timimage: 2, image: 5, }
comment : Components of total free energy in Hartree
kinetic : 5.51721149206577E-01
hartree : 1.93992582748910E-01
xc : -5.72869958632446E-01
Ewald energy : -3.95696534726454E-01
psp_core : 6.17233244879084E-03
local_psp : -1.00321223997799E+00
spherical_terms : -6.31072241843105E-02
total_energy : -1.28299989311692E+00
total_energy_eV : -3.49122025839435E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 5, timimage: 2, image: 5, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.75536197071157E-01
Ewald energy : -3.95696534726454E-01
psp_core : 6.17233244879084E-03
xc_dc : -1.94748388066260E-02
spherical_terms : 1.53544021106852E-03
total_energy_dc : -1.28299979794438E+00
total_energy_dc_eV : -3.49121999941669E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.04216422E-03 sigma(3 2)= 4.37091685E-10
sigma(2 2)= 2.22832220E-03 sigma(3 1)= -1.07066964E-05
sigma(3 3)= 2.22827460E-03 sigma(2 1)= 2.71232436E-07
-Cartesian components of stress tensor (GPa) [Pressure= -5.3926E+01 GPa]
- sigma(1 1)= 3.06615249E+01 sigma(3 2)= 1.28596792E-05
- sigma(2 2)= 6.55594915E+01 sigma(3 1)= -3.15001830E-01
- sigma(3 3)= 6.55580911E+01 sigma(2 1)= 7.97993242E-03
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS) - CELL # 6/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 5, timimage: 2, image: 6, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2824440152054 -1.282E+00 1.775E-04 8.219E-05 1.257E-01 1.257E-01
ETOT 2 -1.2824656989182 -2.168E-05 8.933E-10 2.903E-05 1.753E-03 1.239E-01
ETOT 3 -1.2824659443143 -2.454E-07 8.193E-09 7.842E-06 5.132E-05 1.240E-01
ETOT 4 -1.2824660597417 -1.154E-07 7.943E-09 6.909E-08 7.328E-05 1.240E-01
ETOT 5 -1.2824660637159 -3.974E-09 2.996E-11 8.505E-09 1.690E-05 1.240E-01
ETOT 6 -1.2824660638393 -1.233E-10 1.429E-11 4.060E-10 3.427E-06 1.240E-01
ETOT 7 -1.2824660638510 -1.174E-11 2.123E-13 6.368E-11 4.095E-07 1.240E-01
ETOT 8 -1.2824660638532 -2.244E-12 4.479E-14 1.138E-12 1.828E-07 1.240E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.02117116E-03 sigma(3 2)= 9.00442864E-08
sigma(2 2)= 2.22841871E-03 sigma(3 1)= -7.46824994E-06
sigma(3 3)= 2.22853926E-03 sigma(2 1)= 1.84372119E-05
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 1.828E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 5, timimage: 2, image: 6, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -2.244E-12, res2: 1.138E-12, residm: 4.479E-14, diffor: 1.828E-07, }
etotal : -1.28246606E+00
entropy : 0.00000000E+00
fermie : -4.38090744E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.02117116E-03, 1.84372119E-05, -7.46824994E-06, ]
- [ 1.84372119E-05, 2.22841871E-03, 9.00442864E-08, ]
- [ -7.46824994E-06, 9.00442864E-08, 2.22853926E-03, ]
pressure_GPa: -5.3724E+01
xred :
- [ 3.3823E-04, 2.3989E-03, -5.5805E-04, H]
- [ 2.8480E-01, -6.8260E-04, 6.8891E-04, H]
cartesian_forces: # hartree/bohr
- [ -1.24039107E-01, 1.32582783E-03, -5.36870685E-04, ]
- [ 1.24039107E-01, -1.32582783E-03, 5.36870685E-04, ]
force_length_stats: {min: 1.24047355E-01, max: 1.24047355E-01, mean: 1.24047355E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.30888688
2 0.89924 0.33307113
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010828386229581
Compensation charge over fine fft grid = 0.010816550127302
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03759
Atom # 2
-0.03758
Augmentation waves occupancies Rhoij:
Atom # 1
1.06949
Atom # 2
1.06947
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 41.573E-15; max= 44.795E-15
reduced coordinates (array xred) for 2 atoms
0.000338233906 0.002398885805 -0.000558050731
0.284797560447 -0.000682604886 0.000688908011
rms dE/dt= 3.5809E-01; max dE/dt= 6.2000E-01; dE/dt below (all hartree)
1 0.619998663214 -0.006638053280 0.002680356536
2 -0.620392411663 0.006620224991 -0.002688350313
cartesian coordinates (angstrom) at end:
1 0.00089492837082 0.00634717846992 -0.00147653863952
2 0.75354189025195 -0.00180609473956 0.00182277209170
cartesian forces (hartree/bohr) at end:
1 -0.12403910748776 0.00132582782706 -0.00053687068487
2 0.12403910748776 -0.00132582782706 0.00053687068487
frms,max,avg= 7.1618774E-02 1.2403911E-01 3.937E-05 1.783E-06 7.994E-07 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.37834682354249 0.06817680230491 -0.02760699828347
2 6.37834682354249 -0.06817680230491 0.02760699828347
frms,max,avg= 3.6827851E+00 6.3783468E+00 2.025E-03 9.168E-05 4.111E-05 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43809 Average Vxc (hartree)= -0.26287
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43809 0.23142
--- !EnergyTerms
iteration_state : {dtset: 5, timimage: 2, image: 6, }
comment : Components of total free energy in Hartree
kinetic : 5.53714523560547E-01
hartree : 1.94840993861525E-01
xc : -5.73332106399474E-01
Ewald energy : -3.93821621974731E-01
psp_core : 6.17233244879084E-03
local_psp : -1.00669840684460E+00
spherical_terms : -6.33421998802408E-02
total_energy : -1.28246648522818E+00
total_energy_eV : -3.48976878171290E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 5, timimage: 2, image: 6, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.76181487294042E-01
Ewald energy : -3.93821621974731E-01
psp_core : 6.17233244879084E-03
xc_dc : -2.01769535765626E-02
spherical_terms : 1.54166654329776E-03
total_energy_dc : -1.28246606385325E+00
total_energy_dc_eV : -3.48976763509340E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.02117116E-03 sigma(3 2)= 9.00442864E-08
sigma(2 2)= 2.22841871E-03 sigma(3 1)= -7.46824994E-06
sigma(3 3)= 2.22853926E-03 sigma(2 1)= 1.84372119E-05
-Cartesian components of stress tensor (GPa) [Pressure= -5.3724E+01 GPa]
- sigma(1 1)= 3.00438876E+01 sigma(3 2)= 2.64919392E-03
- sigma(2 2)= 6.55623310E+01 sigma(3 1)= -2.19723462E-01
- sigma(3 3)= 6.55658778E+01 sigma(2 1)= 5.42441410E-01
------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS):
Moving images of the cell...
At PIMD time step 2, the temperature is 612.46161 K
Energy:
Internal energy (PRIMITIVE estimator) = -1.265744553 Ha
Internal energy (VIRIAL estimator) = -1.279993462 Ha
Stress tensor from PRIMITIVE estimator (Ha/Bohr^3):
0.000944829 0.000004635 -0.000014259
0.000004635 0.002137180 0.000000032
-0.000014259 0.000000032 0.002137107
Pressure (primitive estimator) = -51.183890376 GPa
Center of mass, in cartes. coordinates :
0.7115116972 0.0035372312 -0.0007325648
Center of mass, in reduced coordinates :
0.1423023394 0.0007074462 -0.0001465130
Atomic positions:
xred
-0.0002245120 0.0023022034 -0.0016723587
0.2857641213 0.0004451846 0.0008969272
xred_2img
0.0001355724 0.0010002932 -0.0011845687
0.2850676030 0.0014082396 -0.0001951418
xred_3img
-0.0007837265 -0.0000173130 -0.0028650939
0.2841380073 0.0002669206 0.0017660837
xred_4img
-0.0006149484 0.0000589986 -0.0015735280
0.2841777423 -0.0003378452 0.0016242278
xred_5img
-0.0002536658 0.0008473923 -0.0002487847
0.2850860853 0.0007989998 0.0015632245
xred_6img
0.0003382339 0.0023988858 -0.0005580507
0.2847975604 -0.0006826049 0.0006889080
Velocities:
vel
-0.0004025883 0.0010971536 -0.0013478065
0.0015422692 0.0003163308 0.0010573348
vel_2img
0.0001910877 0.0005831854 0.0000979292
0.0003172407 0.0001021863 -0.0003567117
vel_3img
0.0001058403 0.0003261474 0.0004658394
0.0000979554 -0.0002249831 0.0000983697
vel_4img
-0.0000929576 0.0000411412 -0.0001362255
0.0000662312 -0.0001313727 0.0001016382
vel_5img
-0.0000473194 0.0000771238 -0.0002856122
-0.0001755533 -0.0003746570 0.0001567555
vel_6img
-0.0001866054 -0.0000543742 -0.0002445013
0.0001574726 0.0001870764 0.0003494304
================================================================================
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS) - TIME STEP 3
================================================================================
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS) - CELL # 1/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 5, timimage: 3, image: 1, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2852802905034 -1.285E+00 2.122E-04 2.270E-04 1.004E-02 1.162E-01
ETOT 2 -1.2853065464082 -2.626E-05 1.344E-09 2.690E-05 1.876E-03 1.143E-01
ETOT 3 -1.2853073615325 -8.151E-07 3.716E-09 4.944E-06 5.843E-05 1.143E-01
ETOT 4 -1.2853075645459 -2.030E-07 1.190E-09 9.458E-08 4.598E-05 1.144E-01
ETOT 5 -1.2853075708873 -6.341E-09 2.966E-11 4.431E-09 3.533E-06 1.144E-01
ETOT 6 -1.2853075712623 -3.750E-10 2.599E-12 2.904E-10 1.762E-06 1.144E-01
ETOT 7 -1.2853075712901 -2.776E-11 3.127E-14 1.617E-11 2.340E-07 1.144E-01
ETOT 8 -1.2853075712914 -1.361E-12 2.572E-15 9.323E-13 6.360E-08 1.144E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.13552627E-03 sigma(3 2)= 4.12060644E-07
sigma(2 2)= 2.22713242E-03 sigma(3 1)= -2.83282732E-05
sigma(3 3)= 2.22697799E-03 sigma(2 1)= 2.03672640E-05
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 6.360E-08 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 5, timimage: 3, image: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -1.361E-12, res2: 9.323E-13, residm: 2.572E-15, diffor: 6.360E-08, }
etotal : -1.28530757E+00
entropy : 0.00000000E+00
fermie : -4.36325910E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.13552627E-03, 2.03672640E-05, -2.83282732E-05, ]
- [ 2.03672640E-05, 2.22713242E-03, 4.12060644E-07, ]
- [ -2.83282732E-05, 4.12060644E-07, 2.22697799E-03, ]
pressure_GPa: -5.4818E+01
xred :
- [ -7.8587E-04, 4.5829E-03, -3.3378E-03, H]
- [ 2.8839E-01, 8.9007E-04, 1.7932E-03, H]
cartesian_forces: # hartree/bohr
- [ -1.14396390E-01, 1.43939574E-03, -1.99974979E-03, ]
- [ 1.14396390E-01, -1.43939574E-03, 1.99974979E-03, ]
force_length_stats: {min: 1.14422922E-01, max: 1.14422922E-01, mean: 1.14422922E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.30410642
2 0.89924 0.31025057
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010616013830401
Compensation charge over fine fft grid = 0.010605735642544
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03756
Atom # 2
-0.03756
Augmentation waves occupancies Rhoij:
Atom # 1
1.04852
Atom # 2
1.04850
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 25.577E-16; max= 25.722E-16
reduced coordinates (array xred) for 2 atoms
-0.000785867325 0.004582865295 -0.003337800939
0.288392291055 0.000890069034 0.001793236361
rms dE/dt= 3.3031E-01; max dE/dt= 5.7177E-01; dE/dt below (all hartree)
1 0.571765005226 -0.007232647022 0.010009651701
2 -0.572198898206 0.007161310352 -0.009987846227
cartesian coordinates (angstrom) at end:
1 -0.00207931538760 0.01212573932149 -0.00883144091979
2 0.76305313779558 0.00235502123343 0.00474469905998
cartesian forces (hartree/bohr) at end:
1 -0.11439639034322 0.00143939573740 -0.00199974979281
2 0.11439639034322 -0.00143939573740 0.00199974979281
frms,max,avg= 6.6062105E-02 1.1439639E-01 4.339E-05 7.134E-06 -2.181E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -5.88249841319130 0.07401669856710 -0.10283126021463
2 5.88249841319130 -0.07401669856710 0.10283126021463
frms,max,avg= 3.3970497E+00 5.8824984E+00 2.231E-03 3.668E-04 -1.121E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43633 Average Vxc (hartree)= -0.26342
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43633 0.23453
--- !EnergyTerms
iteration_state : {dtset: 5, timimage: 3, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 5.42861739626283E-01
hartree : 1.90218446852007E-01
xc : -5.70810820960222E-01
Ewald energy : -4.03983532671886E-01
psp_core : 6.17233244879084E-03
local_psp : -9.87695832518152E-01
spherical_terms : -6.20699939072911E-02
total_energy : -1.28530766113047E+00
total_energy_eV : -3.49750001452200E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 5, timimage: 3, image: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.72651820943190E-01
Ewald energy : -4.03983532671886E-01
psp_core : 6.17233244879084E-03
xc_dc : -1.63524873873865E-02
spherical_terms : 1.50793726225837E-03
total_energy_dc : -1.28530757129141E+00
total_energy_dc_eV : -3.49749977005750E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.13552627E-03 sigma(3 2)= 4.12060644E-07
sigma(2 2)= 2.22713242E-03 sigma(3 1)= -2.83282732E-05
sigma(3 3)= 2.22697799E-03 sigma(2 1)= 2.03672640E-05
-Cartesian components of stress tensor (GPa) [Pressure= -5.4818E+01 GPa]
- sigma(1 1)= 3.34083307E+01 sigma(3 2)= 1.21232406E-02
- sigma(2 2)= 6.55244871E+01 sigma(3 1)= -8.33446432E-01
- sigma(3 3)= 6.55199435E+01 sigma(2 1)= 5.99225493E-01
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS) - CELL # 2/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 5, timimage: 3, image: 2, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2840178314998 -1.284E+00 2.319E-04 1.406E-04 5.752E-03 1.205E-01
ETOT 2 -1.2840409074169 -2.308E-05 1.343E-09 2.199E-05 1.862E-03 1.186E-01
ETOT 3 -1.2840412435917 -3.362E-07 4.622E-09 5.198E-06 5.086E-05 1.186E-01
ETOT 4 -1.2840413738872 -1.303E-07 2.830E-09 7.177E-08 5.368E-05 1.187E-01
ETOT 5 -1.2840413779512 -4.064E-09 3.368E-11 4.547E-09 8.094E-06 1.187E-01
ETOT 6 -1.2840413781911 -2.399E-10 5.374E-12 2.532E-10 2.375E-06 1.187E-01
ETOT 7 -1.2840413782059 -1.482E-11 5.739E-14 4.556E-11 3.426E-07 1.187E-01
ETOT 8 -1.2840413782084 -2.475E-12 3.356E-14 1.427E-12 1.559E-07 1.187E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.08369091E-03 sigma(3 2)= -2.87253113E-08
sigma(2 2)= 2.22783085E-03 sigma(3 1)= -1.13164910E-05
sigma(3 3)= 2.22778972E-03 sigma(2 1)= -4.68439102E-06
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 1.559E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 5, timimage: 3, image: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -2.475E-12, res2: 1.427E-12, residm: 3.356E-14, diffor: 1.559E-07, }
etotal : -1.28404138E+00
entropy : 0.00000000E+00
fermie : -4.37127211E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.08369091E-03, -4.68439102E-06, -1.13164910E-05, ]
- [ -4.68439102E-06, 2.22783085E-03, -2.87253113E-08, ]
- [ -1.13164910E-05, -2.87253113E-08, 2.22778972E-03, ]
pressure_GPa: -5.4324E+01
xred :
- [ -6.6597E-05, 1.9902E-03, -2.3626E-03, H]
- [ 2.8700E-01, 2.8028E-03, -3.8467E-04, H]
cartesian_forces: # hartree/bohr
- [ -1.18706312E-01, -3.31691027E-04, -8.06183410E-04, ]
- [ 1.18706312E-01, 3.31691027E-04, 8.06183410E-04, ]
force_length_stats: {min: 1.18709513E-01, max: 1.18709513E-01, mean: 1.18709513E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.30607452
2 0.89924 0.32254653
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010711804793225
Compensation charge over fine fft grid = 0.010700913075698
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03757
Atom # 2
-0.03757
Augmentation waves occupancies Rhoij:
Atom # 1
1.05798
Atom # 2
1.05796
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 32.773E-15; max= 33.564E-15
reduced coordinates (array xred) for 2 atoms
-0.000066597392 0.001990171470 -0.002362626339
0.286999339163 0.002802841192 -0.000384670497
rms dE/dt= 3.4268E-01; max dE/dt= 5.9332E-01; dE/dt below (all hartree)
1 0.593316003425 0.001623672624 0.004050387666
2 -0.593747119867 -0.001693237648 -0.004011446435
cartesian coordinates (angstrom) at end:
1 -0.00017620911011 0.00526576691560 -0.00625124005591
2 0.75936754582767 0.00741599839092 -0.00101779430042
cartesian forces (hartree/bohr) at end:
1 -0.11870631232925 -0.00033169102720 -0.00080618341006
2 0.11870631232925 0.00033169102720 0.00080618341006
frms,max,avg= 6.8536969E-02 1.1870631E-01 4.311E-05 6.957E-06 -3.894E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.10412349391073 -0.01705623696121 -0.04145561425675
2 6.10412349391073 0.01705623696121 0.04145561425675
frms,max,avg= 3.5243124E+00 6.1041235E+00 2.217E-03 3.577E-04 -2.002E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43713 Average Vxc (hartree)= -0.26317
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43713 0.23311
--- !EnergyTerms
iteration_state : {dtset: 5, timimage: 3, image: 2, }
comment : Components of total free energy in Hartree
kinetic : 5.47773636690487E-01
hartree : 1.92312226178609E-01
xc : -5.71953620141773E-01
Ewald energy : -3.99397900354673E-01
psp_core : 6.17233244879084E-03
local_psp : -9.96304791865127E-01
spherical_terms : -6.26437420229098E-02
total_energy : -1.28404185906660E+00
total_energy_eV : -3.49405559193692E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 5, timimage: 3, image: 2, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.74254421015026E-01
Ewald energy : -3.99397900354673E-01
psp_core : 6.17233244879084E-03
xc_dc : -1.80845436174316E-02
spherical_terms : 1.52315432994449E-03
total_energy_dc : -1.28404137820840E+00
total_energy_dc_eV : -3.49405428345521E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.08369091E-03 sigma(3 2)= -2.87253113E-08
sigma(2 2)= 2.22783085E-03 sigma(3 1)= -1.13164910E-05
sigma(3 3)= 2.22778972E-03 sigma(2 1)= -4.68439102E-06
-Cartesian components of stress tensor (GPa) [Pressure= -5.4324E+01 GPa]
- sigma(1 1)= 3.18832818E+01 sigma(3 2)= -8.45127695E-04
- sigma(2 2)= 6.55450356E+01 sigma(3 1)= -3.32942605E-01
- sigma(3 3)= 6.55438254E+01 sigma(2 1)= -1.37819519E-01
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS) - CELL # 3/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 5, timimage: 3, image: 3, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2840887296563 -1.284E+00 2.184E-04 1.657E-04 6.153E-03 1.201E-01
ETOT 2 -1.2841124029688 -2.367E-05 1.311E-09 2.928E-05 1.771E-03 1.183E-01
ETOT 3 -1.2841129875639 -5.846E-07 5.804E-09 5.558E-06 5.612E-05 1.183E-01
ETOT 4 -1.2841131532257 -1.657E-07 2.344E-09 7.524E-08 5.343E-05 1.184E-01
ETOT 5 -1.2841131578750 -4.649E-09 4.847E-11 3.345E-09 5.918E-06 1.184E-01
ETOT 6 -1.2841131581236 -2.486E-10 3.334E-12 2.242E-10 2.025E-06 1.184E-01
ETOT 7 -1.2841131581438 -2.022E-11 2.800E-14 3.319E-11 3.119E-07 1.184E-01
ETOT 8 -1.2841131581465 -2.660E-12 1.793E-14 9.446E-13 1.009E-07 1.184E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.08804305E-03 sigma(3 2)= -1.16287687E-07
sigma(2 2)= 2.22775776E-03 sigma(3 1)= -5.28157048E-05
sigma(3 3)= 2.22657086E-03 sigma(2 1)= -3.27488117E-06
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 1.009E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 5, timimage: 3, image: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -2.660E-12, res2: 9.446E-13, residm: 1.793E-14, diffor: 1.009E-07, }
etotal : -1.28411316E+00
entropy : 0.00000000E+00
fermie : -4.37073337E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.08804305E-03, -3.27488117E-06, -5.28157048E-05, ]
- [ -3.27488117E-06, 2.22775776E-03, -1.16287687E-07, ]
- [ -5.28157048E-05, -1.16287687E-07, 2.22657086E-03, ]
pressure_GPa: -5.4354E+01
xred :
- [ -1.9052E-03, -2.5738E-05, -5.7111E-03, H]
- [ 2.8514E-01, 5.4670E-04, 3.5259E-03, H]
cartesian_forces: # hartree/bohr
- [ -1.18399074E-01, -2.32879608E-04, -3.75801160E-03, ]
- [ 1.18399074E-01, 2.32879608E-04, 3.75801160E-03, ]
force_length_stats: {min: 1.18458928E-01, max: 1.18458928E-01, mean: 1.18458928E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.30764052
2 0.89924 0.31893630
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010706164638239
Compensation charge over fine fft grid = 0.010694937887623
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03757
Atom # 2
-0.03757
Augmentation waves occupancies Rhoij:
Atom # 1
1.05742
Atom # 2
1.05740
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 17.242E-15; max= 17.932E-15
reduced coordinates (array xred) for 2 atoms
-0.001905208497 -0.000025737694 -0.005711127581
0.285143997949 0.000546701505 0.003525931936
rms dE/dt= 3.4196E-01; max dE/dt= 5.9181E-01; dE/dt below (all hartree)
1 0.591806550733 0.001159853484 0.018791643861
2 -0.592184192100 -0.001168942594 -0.018788472154
cartesian coordinates (angstrom) at end:
1 -0.00504096456983 -0.00006809900607 -0.01511099275709
2 0.75445852440526 0.00144650988052 0.00932921409846
cartesian forces (hartree/bohr) at end:
1 -0.11839907428332 -0.00023287960772 -0.00375801160152
2 0.11839907428332 0.00023287960772 0.00375801160152
frms,max,avg= 6.8392294E-02 1.1839907E-01 3.776E-05 9.089E-07 -3.172E-07 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.08832467969767 -0.01197514990461 -0.19324471005041
2 6.08832467969767 0.01197514990461 0.19324471005041
frms,max,avg= 3.5168729E+00 6.0883247E+00 1.942E-03 4.674E-05 -1.631E-05 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43707 Average Vxc (hartree)= -0.26318
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43707 0.23319
--- !EnergyTerms
iteration_state : {dtset: 5, timimage: 3, image: 3, }
comment : Components of total free energy in Hartree
kinetic : 5.47480286773877E-01
hartree : 1.92182298830120E-01
xc : -5.71883425059118E-01
Ewald energy : -3.99684258532267E-01
psp_core : 6.17233244879084E-03
local_psp : -9.95770733952229E-01
spherical_terms : -6.26099560530587E-02
total_energy : -1.28411345554389E+00
total_energy_eV : -3.49425041585957E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 5, timimage: 3, image: 3, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.74146674900713E-01
Ewald energy : -3.99684258532267E-01
psp_core : 6.17233244879084E-03
xc_dc : -1.79768156646202E-02
spherical_terms : 1.52225850232154E-03
total_energy_dc : -1.28411315814649E+00
total_energy_dc_eV : -3.49424960660010E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.08804305E-03 sigma(3 2)= -1.16287687E-07
sigma(2 2)= 2.22775776E-03 sigma(3 1)= -5.28157048E-05
sigma(3 3)= 2.22657086E-03 sigma(2 1)= -3.27488117E-06
-Cartesian components of stress tensor (GPa) [Pressure= -5.4354E+01 GPa]
- sigma(1 1)= 3.20113264E+01 sigma(3 2)= -3.42130130E-03
- sigma(2 2)= 6.55428850E+01 sigma(3 1)= -1.55389142E+00
- sigma(3 3)= 6.55079654E+01 sigma(2 1)= -9.63503144E-02
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS) - CELL # 4/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 5, timimage: 3, image: 4, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2838947954554 -1.284E+00 2.022E-04 1.313E-04 5.434E-03 1.208E-01
ETOT 2 -1.2839153948242 -2.060E-05 1.134E-09 2.098E-05 1.780E-03 1.190E-01
ETOT 3 -1.2839157302151 -3.354E-07 4.406E-09 4.607E-06 4.947E-05 1.190E-01
ETOT 4 -1.2839158529503 -1.227E-07 2.343E-09 5.923E-08 5.061E-05 1.191E-01
ETOT 5 -1.2839158567954 -3.845E-09 3.613E-11 3.052E-09 6.561E-06 1.191E-01
ETOT 6 -1.2839158569948 -1.993E-10 3.991E-12 1.743E-10 2.107E-06 1.191E-01
ETOT 7 -1.2839158570094 -1.463E-11 2.043E-14 3.223E-11 3.333E-07 1.191E-01
ETOT 8 -1.2839158570117 -2.277E-12 2.468E-14 8.399E-13 1.024E-07 1.191E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.07939567E-03 sigma(3 2)= 1.15363139E-07
sigma(2 2)= 2.22788095E-03 sigma(3 1)= -3.67743397E-05
sigma(3 3)= 2.22731618E-03 sigma(2 1)= 4.66445473E-06
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 1.024E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 5, timimage: 3, image: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -2.277E-12, res2: 8.399E-13, residm: 2.468E-14, diffor: 1.024E-07, }
etotal : -1.28391586E+00
entropy : 0.00000000E+00
fermie : -4.37200716E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.07939567E-03, 4.66445473E-06, -3.67743397E-05, ]
- [ 4.66445473E-06, 2.22788095E-03, 1.15363139E-07, ]
- [ -3.67743397E-05, 1.15363139E-07, 2.22731618E-03, ]
pressure_GPa: -5.4278E+01
xred :
- [ -1.5681E-03, 1.3488E-04, -3.1432E-03, H]
- [ 2.8522E-01, -6.7573E-04, 3.2492E-03, H]
cartesian_forces: # hartree/bohr
- [ -1.19100093E-01, 3.32122865E-04, -2.61953940E-03, ]
- [ 1.19100093E-01, -3.32122865E-04, 2.61953940E-03, ]
force_length_stats: {min: 1.19129360E-01, max: 1.19129360E-01, mean: 1.19129360E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.30775288
2 0.89924 0.32486921
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010721044025180
Compensation charge over fine fft grid = 0.010709670640438
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03757
Atom # 2
-0.03757
Augmentation waves occupancies Rhoij:
Atom # 1
1.05889
Atom # 2
1.05887
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 23.864E-15; max= 24.680E-15
reduced coordinates (array xred) for 2 atoms
-0.001568147073 0.000134878799 -0.003143229100
0.285224474896 -0.000675727426 0.003249208684
rms dE/dt= 3.4390E-01; max dE/dt= 5.9531E-01; dE/dt below (all hartree)
1 0.595307409902 -0.001655472099 0.013085319047
2 -0.595693517930 0.001665756549 -0.013110074988
cartesian coordinates (angstrom) at end:
1 -0.00414913845279 0.00035687393131 -0.00831662600647
2 0.75467145723479 -0.00178789776585 0.00859703590651
cartesian forces (hartree/bohr) at end:
1 -0.11910009278319 0.00033212286482 -0.00261953940354
2 0.11910009278319 -0.00033212286482 0.00261953940354
frms,max,avg= 6.8779368E-02 1.1910009E-01 3.861E-05 -1.028E-06 2.476E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.12437249729701 0.01707844294234 -0.13470212074355
2 6.12437249729701 -0.01707844294234 0.13470212074355
frms,max,avg= 3.5367770E+00 6.1243725E+00 1.985E-03 -5.288E-05 1.273E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43720 Average Vxc (hartree)= -0.26314
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43720 0.23298
--- !EnergyTerms
iteration_state : {dtset: 5, timimage: 3, image: 4, }
comment : Components of total free energy in Hartree
kinetic : 5.48243780670292E-01
hartree : 1.92509824897427E-01
xc : -5.72061893754349E-01
Ewald energy : -3.98963518002598E-01
psp_core : 6.17233244879084E-03
local_psp : -9.97117656231470E-01
spherical_terms : -6.26990884026815E-02
total_energy : -1.28391621837459E+00
total_energy_eV : -3.49371370622705E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 5, timimage: 3, image: 4, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.74401432799761E-01
Ewald energy : -3.98963518002598E-01
psp_core : 6.17233244879084E-03
xc_dc : -1.82478604163867E-02
spherical_terms : 1.52462175827719E-03
total_energy_dc : -1.28391585701168E+00
total_energy_dc_eV : -3.49371272290857E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.07939567E-03 sigma(3 2)= 1.15363139E-07
sigma(2 2)= 2.22788095E-03 sigma(3 1)= -3.67743397E-05
sigma(3 3)= 2.22731618E-03 sigma(2 1)= 4.66445473E-06
-Cartesian components of stress tensor (GPa) [Pressure= -5.4278E+01 GPa]
- sigma(1 1)= 3.17569118E+01 sigma(3 2)= 3.39410015E-03
- sigma(2 2)= 6.55465095E+01 sigma(3 1)= -1.08193825E+00
- sigma(3 3)= 6.55298935E+01 sigma(2 1)= 1.37232973E-01
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS) - CELL # 5/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 5, timimage: 3, image: 5, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2845084010261 -1.285E+00 2.262E-04 1.768E-04 7.404E-03 1.188E-01
ETOT 2 -1.2845308591947 -2.246E-05 1.337E-09 1.962E-05 1.864E-03 1.169E-01
ETOT 3 -1.2845312687509 -4.096E-07 3.400E-09 4.162E-06 5.062E-05 1.170E-01
ETOT 4 -1.2845314024992 -1.337E-07 1.505E-09 7.270E-08 4.501E-05 1.170E-01
ETOT 5 -1.2845314070089 -4.510E-09 3.461E-11 3.444E-09 4.819E-06 1.170E-01
ETOT 6 -1.2845314072660 -2.570E-10 3.017E-12 1.904E-10 1.874E-06 1.170E-01
ETOT 7 -1.2845314072825 -1.652E-11 3.120E-14 2.264E-11 2.684E-07 1.170E-01
ETOT 8 -1.2845314072841 -1.618E-12 1.125E-14 7.754E-13 9.568E-08 1.170E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.10362312E-03 sigma(3 2)= 6.80996776E-09
sigma(2 2)= 2.22764810E-03 sigma(3 1)= -2.05042715E-05
sigma(3 3)= 2.22747198E-03 sigma(2 1)= 6.33086455E-07
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 9.568E-08 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 5, timimage: 3, image: 5, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -1.618E-12, res2: 7.754E-13, residm: 1.125E-14, diffor: 9.568E-08, }
etotal : -1.28453141E+00
entropy : 0.00000000E+00
fermie : -4.36819912E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.10362312E-03, 6.33086455E-07, -2.05042715E-05, ]
- [ 6.33086455E-07, 2.22764810E-03, 6.80996776E-09, ]
- [ -2.05042715E-05, 6.80996776E-09, 2.22747198E-03, ]
pressure_GPa: -5.4515E+01
xred :
- [ -8.4409E-04, 1.6995E-03, -5.0492E-04, H]
- [ 2.8704E-01, 1.5837E-03, 3.1214E-03, H]
cartesian_forces: # hartree/bohr
- [ -1.17039554E-01, 4.59603915E-05, -1.45361855E-03, ]
- [ 1.17039554E-01, -4.59603915E-05, 1.45361855E-03, ]
force_length_stats: {min: 1.17048590E-01, max: 1.17048590E-01, mean: 1.17048590E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.30581242
2 0.89924 0.32147873
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010674934582980
Compensation charge over fine fft grid = 0.010664118852858
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03757
Atom # 2
-0.03757
Augmentation waves occupancies Rhoij:
Atom # 1
1.05434
Atom # 2
1.05432
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 11.200E-15; max= 11.254E-15
reduced coordinates (array xred) for 2 atoms
-0.000844086591 0.001699548920 -0.000504918433
0.287038921821 0.001583673014 0.003121422920
rms dE/dt= 3.3789E-01; max dE/dt= 5.8499E-01; dE/dt below (all hartree)
1 0.584986994452 -0.000255226922 0.007248235439
2 -0.585408546702 0.000204376993 -0.007287950040
cartesian coordinates (angstrom) at end:
1 -0.00223335693021 0.00449681276570 -0.00133595663464
2 0.75947227702905 0.00419021832414 0.00825892933784
cartesian forces (hartree/bohr) at end:
1 -0.11703955411543 0.00004596039145 -0.00145361854791
2 0.11703955411543 -0.00004596039145 0.00145361854791
frms,max,avg= 6.7578035E-02 1.1703955E-01 4.216E-05 5.085E-06 3.971E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.01841534771346 0.00236337815362 -0.07474806482787
2 6.01841534771346 -0.00236337815362 0.07474806482787
frms,max,avg= 3.4750020E+00 6.0184153E+00 2.168E-03 2.615E-04 2.042E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43682 Average Vxc (hartree)= -0.26326
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43682 0.23365
--- !EnergyTerms
iteration_state : {dtset: 5, timimage: 3, image: 5, }
comment : Components of total free energy in Hartree
kinetic : 5.45886581454727E-01
hartree : 1.91507941971338E-01
xc : -5.71514915355920E-01
Ewald energy : -4.01162090361313E-01
psp_core : 6.17233244879084E-03
local_psp : -9.92998624148372E-01
spherical_terms : -6.24228885888530E-02
total_energy : -1.28453166257960E+00
total_energy_eV : -3.49538841507775E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 5, timimage: 3, image: 5, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.73639824120700E-01
Ewald energy : -4.01162090361313E-01
psp_core : 6.17233244879084E-03
xc_dc : -1.74191231271581E-02
spherical_terms : 1.51729787627106E-03
total_energy_dc : -1.28453140728411E+00
total_energy_dc_eV : -3.49538772038339E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.10362312E-03 sigma(3 2)= 6.80996776E-09
sigma(2 2)= 2.22764810E-03 sigma(3 1)= -2.05042715E-05
sigma(3 3)= 2.22747198E-03 sigma(2 1)= 6.33086455E-07
-Cartesian components of stress tensor (GPa) [Pressure= -5.4515E+01 GPa]
- sigma(1 1)= 3.24697077E+01 sigma(3 2)= 2.00356135E-04
- sigma(2 2)= 6.55396587E+01 sigma(3 1)= -6.03256393E-01
- sigma(3 3)= 6.55344771E+01 sigma(2 1)= 1.86260434E-02
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS) - CELL # 6/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 5, timimage: 3, image: 6, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2834948567022 -1.283E+00 1.712E-04 1.205E-04 4.060E-03 1.221E-01
ETOT 2 -1.2835173105953 -2.245E-05 8.606E-10 2.515E-05 1.819E-03 1.203E-01
ETOT 3 -1.2835177116666 -4.011E-07 6.484E-09 5.806E-06 5.228E-05 1.204E-01
ETOT 4 -1.2835178588902 -1.472E-07 4.072E-09 7.482E-08 6.144E-05 1.204E-01
ETOT 5 -1.2835178627494 -3.859E-09 4.320E-11 4.850E-09 1.059E-05 1.205E-01
ETOT 6 -1.2835178629347 -1.853E-10 5.649E-12 3.405E-10 2.677E-06 1.205E-01
ETOT 7 -1.2835178629553 -2.058E-11 4.543E-14 3.094E-11 4.217E-07 1.205E-01
ETOT 8 -1.2835178629571 -1.787E-12 6.249E-15 9.687E-13 8.120E-08 1.205E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.06335792E-03 sigma(3 2)= 3.44495709E-07
sigma(2 2)= 2.22748510E-03 sigma(3 1)= -1.45199154E-05
sigma(3 3)= 2.22794142E-03 sigma(2 1)= 3.56523264E-05
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 8.120E-08 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 5, timimage: 3, image: 6, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -1.787E-12, res2: 9.687E-13, residm: 6.249E-15, diffor: 8.120E-08, }
etotal : -1.28351786E+00
entropy : 0.00000000E+00
fermie : -4.37446893E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.06335792E-03, 3.56523264E-05, -1.45199154E-05, ]
- [ 3.56523264E-05, 2.22748510E-03, 3.44495709E-07, ]
- [ -1.45199154E-05, 3.44495709E-07, 2.22794142E-03, ]
pressure_GPa: -5.4123E+01
xred :
- [ 3.3885E-04, 4.7841E-03, -1.1140E-03, H]
- [ 2.8646E-01, -1.3516E-03, 1.3829E-03, H]
cartesian_forces: # hartree/bohr
- [ -1.20451640E-01, 2.54684293E-03, -1.03669251E-03, ]
- [ 1.20451640E-01, -2.54684293E-03, 1.03669251E-03, ]
force_length_stats: {min: 1.20483023E-01, max: 1.20483023E-01, mean: 1.20483023E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.30677524
2 0.89924 0.32142780
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010750754803705
Compensation charge over fine fft grid = 0.010739688115548
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03758
Atom # 2
-0.03757
Augmentation waves occupancies Rhoij:
Atom # 1
1.06183
Atom # 2
1.06181
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 61.071E-16; max= 62.494E-16
reduced coordinates (array xred) for 2 atoms
0.000338847115 0.004784116465 -0.001113976007
0.286461725122 -0.001351587249 0.001382888479
rms dE/dt= 3.4780E-01; max dE/dt= 6.0204E-01; dE/dt below (all hartree)
1 0.602038282223 -0.012754263926 0.005178714512
2 -0.602478121146 0.012714165373 -0.005188210614
cartesian coordinates (angstrom) at end:
1 0.00089655085171 0.01265822698152 -0.00294745357042
2 0.75794508034092 -0.00357614583795 0.00365896532578
cartesian forces (hartree/bohr) at end:
1 -0.12045164033691 0.00254684292994 -0.00103669251251
2 0.12045164033691 -0.00254684292994 0.00103669251251
frms,max,avg= 6.9560906E-02 1.2045164E-01 4.398E-05 4.010E-06 9.496E-07 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.19387186101179 0.13096391808417 -0.05330886788943
2 6.19387186101179 -0.13096391808417 0.05330886788943
frms,max,avg= 3.5769653E+00 6.1938719E+00 2.262E-03 2.062E-04 4.883E-05 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43745 Average Vxc (hartree)= -0.26307
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43745 0.23254
--- !EnergyTerms
iteration_state : {dtset: 5, timimage: 3, image: 6, }
comment : Components of total free energy in Hartree
kinetic : 5.49760493785520E-01
hartree : 1.93155982670389E-01
xc : -5.72413909609184E-01
Ewald energy : -3.97543158934833E-01
psp_core : 6.17233244879084E-03
local_psp : -9.99772573194254E-01
spherical_terms : -6.28770754024707E-02
total_energy : -1.28351790823604E+00
total_energy_eV : -3.49262984921952E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 5, timimage: 3, image: 6, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.74893786998947E-01
Ewald energy : -3.97543158934833E-01
psp_core : 6.17233244879084E-03
xc_dc : -1.87825897121046E-02
spherical_terms : 1.52934024003970E-03
total_energy_dc : -1.28351786295705E+00
total_energy_dc_eV : -3.49262972600913E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.06335792E-03 sigma(3 2)= 3.44495709E-07
sigma(2 2)= 2.22748510E-03 sigma(3 1)= -1.45199154E-05
sigma(3 3)= 2.22794142E-03 sigma(2 1)= 3.56523264E-05
-Cartesian components of stress tensor (GPa) [Pressure= -5.4123E+01 GPa]
- sigma(1 1)= 3.12850648E+01 sigma(3 2)= 1.01354120E-02
- sigma(2 2)= 6.55348632E+01 sigma(3 1)= -4.27190587E-01
- sigma(3 3)= 6.55482886E+01 sigma(2 1)= 1.04892748E+00
------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS):
Moving images of the cell...
At PIMD time step 3, the temperature is 621.21994 K
Energy:
Internal energy (PRIMITIVE estimator) = -1.267152630 Ha
Internal energy (VIRIAL estimator) = -1.281395931 Ha
Stress tensor from PRIMITIVE estimator (Ha/Bohr^3):
0.001001108 0.000008929 -0.000027359
0.000008929 0.002136521 0.000000123
-0.000027359 0.000000123 0.002136248
Pressure (primitive estimator) = -51.720922505 GPa
Center of mass, in cartes. coordinates :
0.7143457043 0.0070674222 -0.0014523585
Center of mass, in reduced coordinates :
0.1428691409 0.0014134844 -0.0002904717
Atomic positions:
xred
-0.0007858673 0.0045828653 -0.0033378009
0.2883922911 0.0008900690 0.0017932364
xred_2img
-0.0000665974 0.0019901715 -0.0023626263
0.2869993392 0.0028028412 -0.0003846705
xred_3img
-0.0019052085 -0.0000257377 -0.0057111276
0.2851439979 0.0005467015 0.0035259319
xred_4img
-0.0015681471 0.0001348788 -0.0031432291
0.2852244749 -0.0006757274 0.0032492087
xred_5img
-0.0008440866 0.0016995489 -0.0005049184
0.2870389218 0.0015836730 0.0031214229
xred_6img
0.0003388471 0.0047841165 -0.0011139760
0.2864617251 -0.0013515872 0.0013828885
Velocities:
vel
-0.0007341679 0.0010933595 -0.0013399672
0.0018498802 0.0003159192 0.0010570818
vel_2img
0.0001913243 0.0005692381 0.0000983156
0.0003155235 0.0001023083 -0.0003543267
vel_3img
0.0001060818 0.0003245579 0.0004592730
0.0000982266 -0.0002249628 0.0000985187
vel_4img
-0.0000929992 0.0000412779 -0.0001360822
0.0000663093 -0.0001312709 0.0001017430
vel_5img
-0.0000475063 0.0000773142 -0.0002809292
-0.0001747592 -0.0003632628 0.0001563764
vel_6img
-0.0001860447 -0.0000545498 -0.0002429688
0.0001572394 0.0001866490 0.0003437042
================================================================================
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS) - TIME STEP 4
================================================================================
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS) - CELL # 1/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 5, timimage: 4, image: 1, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2874275571347 -1.287E+00 2.306E-04 2.870E-04 1.194E-02 1.089E-01
ETOT 2 -1.2874559971831 -2.844E-05 1.884E-09 2.875E-05 1.923E-03 1.070E-01
ETOT 3 -1.2874569087876 -9.116E-07 2.162E-09 5.114E-06 5.695E-05 1.071E-01
ETOT 4 -1.2874571197045 -2.109E-07 5.463E-10 1.148E-07 4.162E-05 1.071E-01
ETOT 5 -1.2874571273860 -7.681E-09 3.162E-11 3.764E-09 8.757E-07 1.071E-01
ETOT 6 -1.2874571277578 -3.718E-10 8.173E-13 3.257E-10 1.233E-06 1.071E-01
ETOT 7 -1.2874571277913 -3.349E-11 1.162E-14 1.188E-11 1.818E-07 1.071E-01
ETOT 8 -1.2874571277925 -1.130E-12 8.374E-16 9.924E-13 4.184E-08 1.071E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.22509842E-03 sigma(3 2)= 8.54973057E-07
sigma(2 2)= 2.22622944E-03 sigma(3 1)= -3.96950363E-05
sigma(3 3)= 2.22591691E-03 sigma(2 1)= 2.83314758E-05
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 4.184E-08 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 5, timimage: 4, image: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -1.130E-12, res2: 9.924E-13, residm: 8.374E-16, diffor: 4.184E-08, }
etotal : -1.28745713E+00
entropy : 0.00000000E+00
fermie : -4.34917700E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.22509842E-03, 2.83314758E-05, -3.96950363E-05, ]
- [ 2.83314758E-05, 2.22622944E-03, 8.54973057E-07, ]
- [ -3.96950363E-05, 8.54973057E-07, 2.22591691E-03, ]
pressure_GPa: -5.5677E+01
xred :
- [ -1.6716E-03, 6.8219E-03, -4.9893E-03, H]
- [ 2.9131E-01, 1.3345E-03, 2.6882E-03, H]
cartesian_forces: # hartree/bohr
- [ -1.07108619E-01, 1.97476972E-03, -2.76258027E-03, ]
- [ 1.07108619E-01, -1.97476972E-03, 2.76258027E-03, ]
force_length_stats: {min: 1.07162437E-01, max: 1.07162437E-01, mean: 1.07162437E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.30025059
2 0.89924 0.30804095
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010449200748205
Compensation charge over fine fft grid = 0.010440059124232
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03755
Atom # 2
-0.03754
Augmentation waves occupancies Rhoij:
Atom # 1
1.03204
Atom # 2
1.03203
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 80.167E-17; max= 83.739E-17
reduced coordinates (array xred) for 2 atoms
-0.001671636635 0.006821886744 -0.004989297116
0.291305691457 0.001334470823 0.002688164362
rms dE/dt= 3.0935E-01; max dE/dt= 5.3534E-01; dE/dt below (all hartree)
1 0.535335252844 -0.009922770691 0.013827786306
2 -0.535750937880 0.009824926538 -0.013798016421
cartesian coordinates (angstrom) at end:
1 -0.00442296004222 0.01804993492183 -0.01320111160431
2 0.77076166325671 0.00353085772528 0.00711257656706
cartesian forces (hartree/bohr) at end:
1 -0.10710861907233 0.00197476972285 -0.00276258027269
2 0.10710861907233 -0.00197476972285 0.00276258027269
frms,max,avg= 6.1870262E-02 1.0710862E-01 4.157E-05 9.784E-06 -2.977E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -5.50774617836948 0.10154673347839 -0.14205757735577
2 5.50774617836948 -0.10154673347839 0.14205757735577
frms,max,avg= 3.1814965E+00 5.5077462E+00 2.138E-03 5.031E-04 -1.531E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43492 Average Vxc (hartree)= -0.26385
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43492 0.23706
--- !EnergyTerms
iteration_state : {dtset: 5, timimage: 4, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 5.34245672011146E-01
hartree : 1.86545490686455E-01
xc : -5.68802210482010E-01
Ewald energy : -4.11960218836328E-01
psp_core : 6.17233244879084E-03
local_psp : -9.72587023702398E-01
spherical_terms : -6.10711813471800E-02
total_energy : -1.28745713922152E+00
total_energy_eV : -3.50334904186544E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 5, timimage: 4, image: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.69835400785046E-01
Ewald energy : -4.11960218836328E-01
psp_core : 6.17233244879084E-03
xc_dc : -1.33152663507088E-02
spherical_terms : 1.48142573083476E-03
total_energy_dc : -1.28745712779246E+00
total_energy_dc_eV : -3.50334901076536E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.22509842E-03 sigma(3 2)= 8.54973057E-07
sigma(2 2)= 2.22622944E-03 sigma(3 1)= -3.96950363E-05
sigma(3 3)= 2.22591691E-03 sigma(2 1)= 2.83314758E-05
-Cartesian components of stress tensor (GPa) [Pressure= -5.5677E+01 GPa]
- sigma(1 1)= 3.60436337E+01 sigma(3 2)= 2.51541716E-02
- sigma(2 2)= 6.54979204E+01 sigma(3 1)= -1.16786809E+00
- sigma(3 3)= 6.54887256E+01 sigma(2 1)= 8.33540657E-01
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS) - CELL # 2/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 5, timimage: 4, image: 2, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2856138407075 -1.286E+00 2.641E-04 1.923E-04 7.988E-03 1.151E-01
ETOT 2 -1.2856389994799 -2.516E-05 1.837E-09 2.312E-05 1.910E-03 1.132E-01
ETOT 3 -1.2856394129991 -4.135E-07 3.187E-09 5.116E-06 5.024E-05 1.132E-01
ETOT 4 -1.2856395529815 -1.400E-07 1.513E-09 8.929E-08 4.822E-05 1.133E-01
ETOT 5 -1.2856395580217 -5.040E-09 3.993E-11 3.097E-09 3.712E-06 1.133E-01
ETOT 6 -1.2856395582728 -2.511E-10 1.667E-12 2.711E-10 1.583E-06 1.133E-01
ETOT 7 -1.2856395582977 -2.490E-11 1.364E-14 1.499E-11 2.474E-07 1.133E-01
ETOT 8 -1.2856395582987 -1.030E-12 6.253E-15 5.951E-13 6.759E-08 1.133E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.14861694E-03 sigma(3 2)= -5.83877593E-08
sigma(2 2)= 2.22719034E-03 sigma(3 1)= -1.61898460E-05
sigma(3 3)= 2.22710502E-03 sigma(2 1)= -6.66614281E-06
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 6.759E-08 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 5, timimage: 4, image: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -1.030E-12, res2: 5.951E-13, residm: 6.253E-15, diffor: 6.759E-08, }
etotal : -1.28563956E+00
entropy : 0.00000000E+00
fermie : -4.36116762E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.14861694E-03, -6.66614281E-06, -1.61898460E-05, ]
- [ -6.66614281E-06, 2.22719034E-03, -5.83877593E-08, ]
- [ -1.61898460E-05, -5.83877593E-08, 2.22710502E-03, ]
pressure_GPa: -5.4948E+01
xred :
- [ -5.9494E-04, 2.9599E-03, -3.5276E-03, H]
- [ 2.8922E-01, 4.1716E-03, -5.6351E-04, H]
cartesian_forces: # hartree/bohr
- [ -1.13294758E-01, -4.66115478E-04, -1.14183225E-03, ]
- [ 1.13294758E-01, 4.66115478E-04, 1.14183225E-03, ]
force_length_stats: {min: 1.13301471E-01, max: 1.13301471E-01, mean: 1.13301471E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.30321435
2 0.89924 0.31018386
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010590714763312
Compensation charge over fine fft grid = 0.010580753100135
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03756
Atom # 2
-0.03756
Augmentation waves occupancies Rhoij:
Atom # 1
1.04602
Atom # 2
1.04600
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 62.490E-16; max= 62.529E-16
reduced coordinates (array xred) for 2 atoms
-0.000594938356 0.002959906349 -0.003527570733
0.289216429672 0.004171611430 -0.000563508418
rms dE/dt= 3.2707E-01; max dE/dt= 5.6626E-01; dE/dt below (all hartree)
1 0.566256523331 0.002286161554 0.005735940735
2 -0.566691057932 -0.002374993229 -0.005682381721
cartesian coordinates (angstrom) at end:
1 -0.00157413909225 0.00783157489768 -0.00933355016673
2 0.76523371466075 0.01103760845869 -0.00149097905740
cartesian forces (hartree/bohr) at end:
1 -0.11329475812628 -0.00046611547833 -0.00114183224563
2 0.11329475812628 0.00046611547833 0.00114183224563
frms,max,avg= 6.5414635E-02 1.1329476E-01 4.345E-05 8.883E-06 -5.356E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -5.82585021171747 -0.02396861958136 -0.05871536988975
2 5.82585021171747 0.02396861958136 0.05871536988975
frms,max,avg= 3.3637555E+00 5.8258502E+00 2.234E-03 4.568E-04 -2.754E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43612 Average Vxc (hartree)= -0.26348
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43612 0.23491
--- !EnergyTerms
iteration_state : {dtset: 5, timimage: 4, image: 2, }
comment : Components of total free energy in Hartree
kinetic : 5.41562692131652E-01
hartree : 1.89667004910157E-01
xc : -5.70509296164591E-01
Ewald energy : -4.05185792804928E-01
psp_core : 6.17233244879084E-03
local_psp : -9.85428083601375E-01
spherical_terms : -6.19184858663895E-02
total_energy : -1.28563962894668E+00
total_energy_eV : -3.49840334488962E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 5, timimage: 4, image: 2, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.72233523185114E-01
Ewald energy : -4.05185792804928E-01
psp_core : 6.17233244879084E-03
xc_dc : -1.58964922049104E-02
spherical_terms : 1.50391744746789E-03
total_energy_dc : -1.28563955829869E+00
total_energy_dc_eV : -3.49840315264666E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.14861694E-03 sigma(3 2)= -5.83877593E-08
sigma(2 2)= 2.22719034E-03 sigma(3 1)= -1.61898460E-05
sigma(3 3)= 2.22710502E-03 sigma(2 1)= -6.66614281E-06
-Cartesian components of stress tensor (GPa) [Pressure= -5.4948E+01 GPa]
- sigma(1 1)= 3.37934714E+01 sigma(3 2)= -1.71782690E-03
- sigma(2 2)= 6.55261910E+01 sigma(3 1)= -4.76321634E-01
- sigma(3 3)= 6.55236808E+01 sigma(2 1)= -1.96124660E-01
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS) - CELL # 3/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 5, timimage: 4, image: 3, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2857776137612 -1.286E+00 2.429E-04 2.106E-04 8.720E-03 1.143E-01
ETOT 2 -1.2858020941302 -2.448E-05 1.783E-09 2.901E-05 1.788E-03 1.125E-01
ETOT 3 -1.2858027713646 -6.772E-07 3.506E-09 5.201E-06 5.361E-05 1.126E-01
ETOT 4 -1.2858029444225 -1.731E-07 1.120E-09 8.771E-08 4.517E-05 1.126E-01
ETOT 5 -1.2858029502198 -5.797E-09 4.708E-11 2.782E-09 2.154E-06 1.126E-01
ETOT 6 -1.2858029505030 -2.832E-10 1.077E-12 2.402E-10 1.272E-06 1.126E-01
ETOT 7 -1.2858029505293 -2.625E-11 2.638E-14 1.241E-11 1.930E-07 1.126E-01
ETOT 8 -1.2858029505304 -1.144E-12 2.801E-15 7.397E-13 5.146E-08 1.126E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.15824633E-03 sigma(3 2)= -2.50704807E-07
sigma(2 2)= 2.22701767E-03 sigma(3 1)= -7.50244765E-05
sigma(3 3)= 2.22458084E-03 sigma(2 1)= -4.72598395E-06
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 5.146E-08 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 5, timimage: 4, image: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -1.144E-12, res2: 7.397E-13, residm: 2.801E-15, diffor: 5.146E-08, }
etotal : -1.28580295E+00
entropy : 0.00000000E+00
fermie : -4.35991086E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.15824633E-03, -4.72598395E-06, -7.50244765E-05, ]
- [ -4.72598395E-06, 2.22701767E-03, -2.50704807E-07, ]
- [ -7.50244765E-05, -2.50704807E-07, 2.22458084E-03, ]
pressure_GPa: -5.5016E+01
xred :
- [ -3.3528E-03, -1.7203E-05, -8.5196E-03, H]
- [ 2.8644E-01, 8.5090E-04, 5.2732E-03, H]
cartesian_forces: # hartree/bohr
- [ -1.12612696E-01, -3.32384840E-04, -5.28014377E-03, ]
- [ 1.12612696E-01, 3.32384840E-04, 5.28014377E-03, ]
force_length_stats: {min: 1.12736904E-01, max: 1.12736904E-01, mean: 1.12736904E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.30540243
2 0.89924 0.31640193
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010577628829100
Compensation charge over fine fft grid = 0.010567343311269
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03756
Atom # 2
-0.03756
Augmentation waves occupancies Rhoij:
Atom # 1
1.04473
Atom # 2
1.04471
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 23.195E-16; max= 28.012E-16
reduced coordinates (array xred) for 2 atoms
-0.003352846954 -0.000017203115 -0.008519568309
0.286442930065 0.000850896937 0.005273248301
rms dE/dt= 3.2544E-01; max dE/dt= 5.6289E-01; dE/dt below (all hartree)
1 0.562886421515 0.001655084596 0.026412309683
2 -0.563240534833 -0.001668763799 -0.026389128011
cartesian coordinates (angstrom) at end:
1 -0.00887125095910 -0.00004551748126 -0.02254180688161
2 0.75789535076073 0.00225137632982 0.01395241408157
cartesian forces (hartree/bohr) at end:
1 -0.11261269563485 -0.00033238483951 -0.00528014376943
2 0.11261269563485 0.00033238483951 0.00528014376943
frms,max,avg= 6.5088682E-02 1.1261270E-01 3.541E-05 1.368E-06 -2.318E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -5.79077715118180 -0.01709191422123 -0.27151588657544
2 5.79077715118180 0.01709191422123 0.27151588657544
frms,max,avg= 3.3469943E+00 5.7907772E+00 1.821E-03 7.034E-05 -1.192E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43599 Average Vxc (hartree)= -0.26352
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43599 0.23510
--- !EnergyTerms
iteration_state : {dtset: 5, timimage: 4, image: 3, }
comment : Components of total free energy in Hartree
kinetic : 5.40876810287895E-01
hartree : 1.89364051883735E-01
xc : -5.70345005039298E-01
Ewald energy : -4.05849453193021E-01
psp_core : 6.17233244879084E-03
local_psp : -9.84181642131419E-01
spherical_terms : -6.18401221482441E-02
total_energy : -1.28580302789156E+00
total_energy_eV : -3.49884797603076E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 5, timimage: 4, image: 3, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.71982172954048E-01
Ewald energy : -4.05849453193021E-01
psp_core : 6.17233244879084E-03
xc_dc : -1.56454948926629E-02
spherical_terms : 1.50183806050572E-03
total_energy_dc : -1.28580295053043E+00
total_energy_dc_eV : -3.49884776552042E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.15824633E-03 sigma(3 2)= -2.50704807E-07
sigma(2 2)= 2.22701767E-03 sigma(3 1)= -7.50244765E-05
sigma(3 3)= 2.22458084E-03 sigma(2 1)= -4.72598395E-06
-Cartesian components of stress tensor (GPa) [Pressure= -5.5016E+01 GPa]
- sigma(1 1)= 3.40767778E+01 sigma(3 2)= -7.37598885E-03
- sigma(2 2)= 6.55211110E+01 sigma(3 1)= -2.20729593E+00
- sigma(3 3)= 6.54494169E+01 sigma(2 1)= -1.39043225E-01
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS) - CELL # 4/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 5, timimage: 4, image: 4, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2854716846955 -1.285E+00 2.154E-04 1.763E-04 7.916E-03 1.154E-01
ETOT 2 -1.2854928303167 -2.115E-05 1.446E-09 2.063E-05 1.790E-03 1.136E-01
ETOT 3 -1.2854932742389 -4.439E-07 2.788E-09 4.119E-06 4.790E-05 1.137E-01
ETOT 4 -1.2854934085229 -1.343E-07 1.058E-09 7.162E-08 4.309E-05 1.137E-01
ETOT 5 -1.2854934133138 -4.791E-09 4.249E-11 2.079E-09 2.233E-06 1.137E-01
ETOT 6 -1.2854934135269 -2.131E-10 9.567E-13 1.852E-10 1.247E-06 1.137E-01
ETOT 7 -1.2854934135475 -2.063E-11 2.029E-14 9.156E-12 1.869E-07 1.137E-01
ETOT 8 -1.2854934135483 -8.011E-13 3.183E-15 4.811E-13 5.021E-08 1.137E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.14408543E-03 sigma(3 2)= 2.56022287E-07
sigma(2 2)= 2.22721500E-03 sigma(3 1)= -5.26272938E-05
sigma(3 3)= 2.22604164E-03 sigma(2 1)= 6.90647019E-06
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 5.021E-08 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 5, timimage: 4, image: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -8.011E-13, res2: 4.811E-13, residm: 3.183E-15, diffor: 5.021E-08, }
etotal : -1.28549341E+00
entropy : 0.00000000E+00
fermie : -4.36200666E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.14408543E-03, 6.90647019E-06, -5.26272938E-05, ]
- [ 6.90647019E-06, 2.22721500E-03, 2.56022287E-07, ]
- [ -5.26272938E-05, 2.56022287E-07, 2.22604164E-03, ]
pressure_GPa: -5.4893E+01
xred :
- [ -2.8485E-03, 2.4298E-04, -4.7051E-03, H]
- [ 2.8657E-01, -1.0136E-03, 4.8753E-03, H]
cartesian_forces: # hartree/bohr
- [ -1.13725897E-01, 4.86720152E-04, -3.71057668E-03, ]
- [ 1.13725897E-01, -4.86720152E-04, 3.71057668E-03, ]
force_length_stats: {min: 1.13787455E-01, max: 1.13787455E-01, mean: 1.13787455E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.30564692
2 0.89924 0.31721122
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010601611163556
Compensation charge over fine fft grid = 0.010591034061134
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03756
Atom # 2
-0.03756
Augmentation waves occupancies Rhoij:
Atom # 1
1.04709
Atom # 2
1.04708
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 27.923E-16; max= 31.830E-16
reduced coordinates (array xred) for 2 atoms
-0.002848488977 0.000242976018 -0.004705115672
0.286566167140 -0.001013621581 0.004875261719
rms dE/dt= 3.2848E-01; max dE/dt= 5.6844E-01; dE/dt below (all hartree)
1 0.568444749399 -0.002426899695 0.018546073591
2 -0.568814224433 0.002440301822 -0.018559693249
cartesian coordinates (angstrom) at end:
1 -0.00753677722676 0.00064288685391 -0.01244919988605
2 0.75822142201704 -0.00268192719331 0.01289938693734
cartesian forces (hartree/bohr) at end:
1 -0.11372589738325 0.00048672015175 -0.00371057668407
2 0.11372589738325 -0.00048672015175 0.00371057668407
frms,max,avg= 6.5695218E-02 1.1372590E-01 3.695E-05 -1.340E-06 1.362E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -5.84802028183382 0.02502815440011 -0.19080550872765
2 5.84802028183382 -0.02502815440011 0.19080550872765
frms,max,avg= 3.3781837E+00 5.8480203E+00 1.900E-03 -6.892E-05 7.004E-05 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43620 Average Vxc (hartree)= -0.26345
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43620 0.23475
--- !EnergyTerms
iteration_state : {dtset: 5, timimage: 4, image: 4, }
comment : Components of total free energy in Hartree
kinetic : 5.42117832415976E-01
hartree : 1.89898018625425E-01
xc : -5.70636380735653E-01
Ewald energy : -4.04682802080899E-01
psp_core : 6.17233244879084E-03
local_psp : -9.86378739378595E-01
spherical_terms : -6.19837397549139E-02
total_energy : -1.28549347845987E+00
total_energy_eV : -3.49800564918982E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 5, timimage: 4, image: 4, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.72401332676054E-01
Ewald energy : -4.04682802080899E-01
psp_core : 6.17233244879084E-03
xc_dc : -1.60872600802443E-02
spherical_terms : 1.50564884006965E-03
total_energy_dc : -1.28549341354834E+00
total_energy_dc_eV : -3.49800547255655E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.14408543E-03 sigma(3 2)= 2.56022287E-07
sigma(2 2)= 2.22721500E-03 sigma(3 1)= -5.26272938E-05
sigma(3 3)= 2.22604164E-03 sigma(2 1)= 6.90647019E-06
-Cartesian components of stress tensor (GPa) [Pressure= -5.4893E+01 GPa]
- sigma(1 1)= 3.36601498E+01 sigma(3 2)= 7.53243448E-03
- sigma(2 2)= 6.55269165E+01 sigma(3 1)= -1.54834818E+00
- sigma(3 3)= 6.54923951E+01 sigma(2 1)= 2.03195334E-01
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS) - CELL # 5/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 5, timimage: 4, image: 5, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2863219485176 -1.286E+00 2.542E-04 2.337E-04 9.533E-03 1.127E-01
ETOT 2 -1.2863461897201 -2.424E-05 1.879E-09 2.115E-05 1.900E-03 1.108E-01
ETOT 3 -1.2863466866256 -4.969E-07 2.006E-09 4.253E-06 4.918E-05 1.109E-01
ETOT 4 -1.2863468297967 -1.432E-07 6.790E-10 9.153E-08 4.044E-05 1.109E-01
ETOT 5 -1.2863468355275 -5.731E-09 4.067E-11 2.557E-09 7.467E-07 1.109E-01
ETOT 6 -1.2863468357842 -2.567E-10 7.591E-13 2.257E-10 1.118E-06 1.109E-01
ETOT 7 -1.2863468358083 -2.411E-11 1.708E-14 8.205E-12 1.649E-07 1.109E-01
ETOT 8 -1.2863468358090 -7.085E-13 2.103E-15 5.629E-13 4.290E-08 1.109E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.17808362E-03 sigma(3 2)= 1.10569471E-08
sigma(2 2)= 2.22698592E-03 sigma(3 1)= -2.91700313E-05
sigma(3 3)= 2.22662403E-03 sigma(2 1)= 1.15034642E-06
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 4.290E-08 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 5, timimage: 4, image: 5, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -7.085E-13, res2: 5.629E-13, residm: 2.103E-15, diffor: 4.290E-08, }
etotal : -1.28634684E+00
entropy : 0.00000000E+00
fermie : -4.35656548E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.17808362E-03, 1.15034642E-06, -2.91700313E-05, ]
- [ 1.15034642E-06, 2.22698592E-03, 1.10569471E-08, ]
- [ -2.91700313E-05, 1.10569471E-08, 2.22662403E-03, ]
pressure_GPa: -5.5230E+01
xred :
- [ -1.7587E-03, 2.5605E-03, -7.7499E-04, H]
- [ 2.8928E-01, 2.3411E-03, 4.6695E-03, H]
cartesian_forces: # hartree/bohr
- [ -1.10890977E-01, 8.28659634E-05, -2.04282790E-03, ]
- [ 1.10890977E-01, -8.28659634E-05, 2.04282790E-03, ]
force_length_stats: {min: 1.10909823E-01, max: 1.10909823E-01, mean: 1.10909823E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.30282388
2 0.89924 0.31410260
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010536105768537
Compensation charge over fine fft grid = 0.010526235630993
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03755
Atom # 2
-0.03755
Augmentation waves occupancies Rhoij:
Atom # 1
1.04062
Atom # 2
1.04061
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 19.321E-16; max= 21.031E-16
reduced coordinates (array xred) for 2 atoms
-0.001758696426 0.002560456887 -0.000774987877
0.289282309704 0.002341146807 0.004669538568
rms dE/dt= 3.2017E-01; max dE/dt= 5.5425E-01; dE/dt below (all hartree)
1 0.554245027505 -0.000445670023 0.010192297232
2 -0.554664747128 0.000382989612 -0.010235981772
cartesian coordinates (angstrom) at end:
1 -0.00465331032725 0.00677467713993 -0.00205052960789
2 0.76540802571753 0.00619440766208 0.01235506692437
cartesian forces (hartree/bohr) at end:
1 -0.11089097746328 0.00008286596344 -0.00204282790043
2 0.11089097746328 -0.00008286596344 0.00204282790043
frms,max,avg= 6.4033816E-02 1.1089098E-01 4.197E-05 6.268E-06 4.368E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -5.70224285056454 0.00426113880831 -0.10504642538653
2 5.70224285056454 -0.00426113880831 0.10504642538653
frms,max,avg= 3.2927509E+00 5.7022429E+00 2.158E-03 3.223E-04 2.246E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43566 Average Vxc (hartree)= -0.26362
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43566 0.23573
--- !EnergyTerms
iteration_state : {dtset: 5, timimage: 4, image: 5, }
comment : Components of total free energy in Hartree
kinetic : 5.38746900745705E-01
hartree : 1.88466220762747E-01
xc : -5.69853151394064E-01
Ewald energy : -4.07797927281383E-01
psp_core : 6.17233244879084E-03
local_psp : -9.80489763334350E-01
spherical_terms : -6.15914827871707E-02
total_energy : -1.28634687083973E+00
total_energy_eV : -3.50032784795296E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 5, timimage: 4, image: 5, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.71313096783138E-01
Ewald energy : -4.07797927281383E-01
psp_core : 6.17233244879084E-03
xc_dc : -1.49033835243076E-02
spherical_terms : 1.49523933098913E-03
total_energy_dc : -1.28634683580905E+00
total_energy_dc_eV : -3.50032775262964E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.17808362E-03 sigma(3 2)= 1.10569471E-08
sigma(2 2)= 2.22698592E-03 sigma(3 1)= -2.91700313E-05
sigma(3 3)= 2.22662403E-03 sigma(2 1)= 1.15034642E-06
-Cartesian components of stress tensor (GPa) [Pressure= -5.5230E+01 GPa]
- sigma(1 1)= 3.46604110E+01 sigma(3 2)= 3.25306559E-04
- sigma(2 2)= 6.55201767E+01 sigma(3 1)= -8.58211805E-01
- sigma(3 3)= 6.55095297E+01 sigma(2 1)= 3.38443544E-02
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS) - CELL # 6/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 5, timimage: 4, image: 6, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2848940621138 -1.285E+00 1.668E-04 1.588E-04 6.610E-03 1.174E-01
ETOT 2 -1.2849174850731 -2.342E-05 8.915E-10 2.356E-05 1.867E-03 1.156E-01
ETOT 3 -1.2849180071558 -5.221E-07 4.879E-09 5.015E-06 5.211E-05 1.156E-01
ETOT 4 -1.2849181706250 -1.635E-07 2.296E-09 8.289E-08 5.442E-05 1.157E-01
ETOT 5 -1.2849181750487 -4.424E-09 4.646E-11 3.182E-09 5.769E-06 1.157E-01
ETOT 6 -1.2849181752649 -2.162E-10 2.033E-12 3.578E-10 2.137E-06 1.157E-01
ETOT 7 -1.2849181752908 -2.584E-11 2.451E-14 1.910E-11 3.018E-07 1.157E-01
ETOT 8 -1.2849181752921 -1.319E-12 3.206E-15 9.096E-13 6.028E-08 1.157E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.12054623E-03 sigma(3 2)= 7.45741514E-07
sigma(2 2)= 2.22626723E-03 sigma(3 1)= -2.09513229E-05
sigma(3 3)= 2.22721222E-03 sigma(2 1)= 5.09935301E-05
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 6.028E-08 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 5, timimage: 4, image: 6, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -1.319E-12, res2: 9.096E-13, residm: 3.206E-15, diffor: 6.028E-08, }
etotal : -1.28491818E+00
entropy : 0.00000000E+00
fermie : -4.36567349E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.12054623E-03, 5.09935301E-05, -2.09513229E-05, ]
- [ 5.09935301E-05, 2.22626723E-03, 7.45741514E-07, ]
- [ -2.09513229E-05, 7.45741514E-07, 2.22721222E-03, ]
pressure_GPa: -5.4664E+01
xred :
- [ 1.3546E-05, 7.1428E-03, -1.6655E-03, H]
- [ 2.8842E-01, -1.9946E-03, 2.0865E-03, H]
cartesian_forces: # hartree/bohr
- [ -1.15672557E-01, 3.61022242E-03, -1.48214738E-03, ]
- [ 1.15672557E-01, -3.61022242E-03, 1.48214738E-03, ]
force_length_stats: {min: 1.15738373E-01, max: 1.15738373E-01, mean: 1.15738373E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.30419541
2 0.89924 0.31114499
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010645516413192
Compensation charge over fine fft grid = 0.010635357206034
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03757
Atom # 2
-0.03756
Augmentation waves occupancies Rhoij:
Atom # 1
1.05143
Atom # 2
1.05141
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 31.044E-16; max= 32.064E-16
reduced coordinates (array xred) for 2 atoms
0.000013546170 0.007142750890 -0.001665451059
0.288416153608 -0.001994579149 0.002086506501
rms dE/dt= 3.3411E-01; max dE/dt= 5.7814E-01; dE/dt below (all hartree)
1 0.578143867048 -0.018083875773 0.007408247877
2 -0.578581707537 0.018018348455 -0.007413225918
cartesian coordinates (angstrom) at end:
1 0.00003584162128 0.01889890488804 -0.00440659371348
2 0.76311627539389 -0.00527742913126 0.00552065842836
cartesian forces (hartree/bohr) at end:
1 -0.11567255745851 0.00361022242282 -0.00148214737944
2 0.11567255745851 -0.00361022242282 0.00148214737944
frms,max,avg= 6.6821581E-02 1.1567256E-01 4.378E-05 6.553E-06 4.978E-07 h/b
cartesian forces (eV/Angstrom) at end:
1 -5.94812155923754 0.18564508556411 -0.07621507620600
2 5.94812155923754 -0.18564508556411 0.07621507620600
frms,max,avg= 3.4361036E+00 5.9481216E+00 2.251E-03 3.370E-04 2.560E-05 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43657 Average Vxc (hartree)= -0.26334
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43657 0.23409
--- !EnergyTerms
iteration_state : {dtset: 5, timimage: 4, image: 6, }
comment : Components of total free energy in Hartree
kinetic : 5.44372709109486E-01
hartree : 1.90859021341091E-01
xc : -5.71160750588677E-01
Ewald energy : -4.02586149151912E-01
psp_core : 6.17233244879084E-03
local_psp : -9.90328677368354E-01
spherical_terms : -6.22466875597865E-02
total_energy : -1.28491820176936E+00
total_energy_eV : -3.49644024170470E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 5, timimage: 4, image: 6, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.73134697687333E-01
Ewald energy : -4.02586149151912E-01
psp_core : 6.17233244879084E-03
xc_dc : -1.68822854267485E-02
spherical_terms : 1.51262452510054E-03
total_energy_dc : -1.28491817529210E+00
total_energy_dc_eV : -3.49644016965642E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.12054623E-03 sigma(3 2)= 7.45741514E-07
sigma(2 2)= 2.22626723E-03 sigma(3 1)= -2.09513229E-05
sigma(3 3)= 2.22721222E-03 sigma(2 1)= 5.09935301E-05
-Cartesian components of stress tensor (GPa) [Pressure= -5.4664E+01 GPa]
- sigma(1 1)= 3.29676028E+01 sigma(3 2)= 2.19404691E-02
- sigma(2 2)= 6.54990321E+01 sigma(3 1)= -6.16409097E-01
- sigma(3 3)= 6.55268348E+01 sigma(2 1)= 1.50028120E+00
------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS):
Moving images of the cell...
At PIMD time step 4, the temperature is 625.33006 K
Energy:
Internal energy (PRIMITIVE estimator) = -1.268876698 Ha
Internal energy (VIRIAL estimator) = -1.283109923 Ha
Stress tensor from PRIMITIVE estimator (Ha/Bohr^3):
0.001071330 0.000012746 -0.000038904
0.000012746 0.002135838 0.000000262
-0.000038904 0.000000262 0.002135281
Pressure (primitive estimator) = -52.393421954 GPa
Center of mass, in cartes. coordinates :
0.7170902585 0.0105836246 -0.0021469916
Center of mass, in reduced coordinates :
0.1434180517 0.0021167249 -0.0004293983
Atomic positions:
xred
-0.0016716366 0.0068218867 -0.0049892971
0.2913056915 0.0013344708 0.0026881644
xred_2img
-0.0005949384 0.0029599063 -0.0035275707
0.2892164297 0.0041716114 -0.0005635084
xred_3img
-0.0033528470 -0.0000172031 -0.0085195683
0.2864429301 0.0008508969 0.0052732483
xred_4img
-0.0028484890 0.0002429760 -0.0047051157
0.2865661671 -0.0010136216 0.0048752617
xred_5img
-0.0017586964 0.0025604569 -0.0007749879
0.2892823097 0.0023411468 0.0046695386
xred_6img
0.0000135462 0.0071427509 -0.0016654511
0.2884161536 -0.0019945791 0.0020865065
Velocities:
vel
-0.0010515887 0.0010869809 -0.0013267754
0.0021127803 0.0003153500 0.0010562810
vel_2img
0.0001916971 0.0005471802 0.0000989546
0.0003127137 0.0001025291 -0.0003504033
vel_3img
0.0001064825 0.0003219271 0.0004486568
0.0000986858 -0.0002249168 0.0000987792
vel_4img
-0.0000930748 0.0000415048 -0.0001358412
0.0000664463 -0.0001310991 0.0001019153
vel_5img
-0.0000478101 0.0000776292 -0.0002733990
-0.0001734575 -0.0003455041 0.0001557447
vel_6img
-0.0001851229 -0.0000548441 -0.0002404447
0.0001568593 0.0001859400 0.0003344945
================================================================================
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS) - TIME STEP 5
================================================================================
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS) - CELL # 1/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 5, timimage: 5, image: 1, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2897199768357 -1.290E+00 2.530E-04 3.452E-04 1.317E-02 1.012E-01
ETOT 2 -1.2897510422399 -3.107E-05 2.824E-09 3.189E-05 1.959E-03 9.926E-02
ETOT 3 -1.2897520089615 -9.667E-07 1.195E-09 5.550E-06 5.774E-05 9.932E-02
ETOT 4 -1.2897522235991 -2.146E-07 2.829E-10 1.397E-07 3.608E-05 9.936E-02
ETOT 5 -1.2897522328521 -9.253E-09 2.836E-11 4.100E-09 1.187E-06 9.936E-02
ETOT 6 -1.2897522332668 -4.147E-10 6.598E-13 3.363E-10 1.142E-06 9.936E-02
ETOT 7 -1.2897522333025 -3.564E-11 8.450E-15 1.234E-11 1.584E-07 9.936E-02
ETOT 8 -1.2897522333036 -1.189E-12 7.911E-16 1.083E-12 3.888E-08 9.936E-02
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.32353709E-03 sigma(3 2)= 1.36975130E-06
sigma(2 2)= 2.22553810E-03 sigma(3 1)= -4.89034634E-05
sigma(3 3)= 2.22505074E-03 sigma(2 1)= 3.45680213E-05
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 3.888E-08 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 5, timimage: 5, image: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -1.189E-12, res2: 1.083E-12, residm: 7.911E-16, diffor: 3.888E-08, }
etotal : -1.28975223E+00
entropy : 0.00000000E+00
fermie : -4.33338006E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.32353709E-03, 3.45680213E-05, -4.89034634E-05, ]
- [ 3.45680213E-05, 2.22553810E-03, 1.36975130E-06, ]
- [ -4.89034634E-05, 1.36975130E-06, 2.22505074E-03, ]
pressure_GPa: -5.6627E+01
xred :
- [ -2.8648E-03, 9.0019E-03, -6.6198E-03, H]
- [ 2.9445E-01, 1.7784E-03, 3.5808E-03, H]
cartesian_forces: # hartree/bohr
- [ -9.93550494E-02, 2.37469118E-03, -3.35273546E-03, ]
- [ 9.93550494E-02, -2.37469118E-03, 3.35273546E-03, ]
force_length_stats: {min: 9.94399610E-02, max: 9.94399610E-02, mean: 9.94399610E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.29830265
2 0.89924 0.30367082
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010264742474680
Compensation charge over fine fft grid = 0.010256636596872
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03753
Atom # 2
-0.03753
Augmentation waves occupancies Rhoij:
Atom # 1
1.01382
Atom # 2
1.01381
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 73.575E-17; max= 79.109E-17
reduced coordinates (array xred) for 2 atoms
-0.002864801317 0.009001878685 -0.006619787442
0.294448210311 0.001778368666 0.003580835427
rms dE/dt= 2.8706E-01; max dE/dt= 4.9658E-01; dE/dt below (all hartree)
1 0.496576432280 -0.011937387331 0.016787204750
2 -0.496974061982 0.011809524457 -0.016740149804
cartesian coordinates (angstrom) at end:
1 -0.00757993781929 0.02381794517178 -0.01751520319885
2 0.77907641003366 0.00470536083198 0.00947448247816
cartesian forces (hartree/bohr) at end:
1 -0.09935504942612 0.00237469117879 -0.00335273545538
2 0.09935504942612 -0.00237469117879 0.00335273545538
frms,max,avg= 5.7411688E-02 9.9355049E-02 3.976E-05 1.279E-05 -4.705E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -5.10904163005670 0.12211151985785 -0.17240457445358
2 5.10904163005670 -0.12211151985785 0.17240457445358
frms,max,avg= 2.9522275E+00 5.1090416E+00 2.045E-03 6.575E-04 -2.420E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43334 Average Vxc (hartree)= -0.26434
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43334 0.23996
--- !EnergyTerms
iteration_state : {dtset: 5, timimage: 5, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 5.24621148211309E-01
hartree : 1.82439712102083E-01
xc : -5.66551368622222E-01
Ewald energy : -4.20778823857333E-01
psp_core : 6.17233244879084E-03
local_psp : -9.55688021318523E-01
spherical_terms : -5.99672093652704E-02
total_energy : -1.28975223040117E+00
total_energy_eV : -3.50959430257373E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 5, timimage: 5, image: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.66676011793057E-01
Ewald energy : -4.20778823857333E-01
psp_core : 6.17233244879084E-03
xc_dc : -9.92182435619338E-03
spherical_terms : 1.45209425414417E-03
total_energy_dc : -1.28975223330365E+00
total_energy_dc_eV : -3.50959431047179E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.32353709E-03 sigma(3 2)= 1.36975130E-06
sigma(2 2)= 2.22553810E-03 sigma(3 1)= -4.89034634E-05
sigma(3 3)= 2.22505074E-03 sigma(2 1)= 3.45680213E-05
-Cartesian components of stress tensor (GPa) [Pressure= -5.6627E+01 GPa]
- sigma(1 1)= 3.89397989E+01 sigma(3 2)= 4.02994677E-02
- sigma(2 2)= 6.54775805E+01 sigma(3 1)= -1.43878933E+00
- sigma(3 3)= 6.54632420E+01 sigma(2 1)= 1.01702613E+00
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS) - CELL # 2/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 5, timimage: 5, image: 2, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2874288790116 -1.287E+00 3.043E-04 2.464E-04 9.697E-03 1.090E-01
ETOT 2 -1.2874565146425 -2.764E-05 2.702E-09 2.589E-05 1.948E-03 1.071E-01
ETOT 3 -1.2874569648055 -4.502E-07 1.965E-09 5.476E-06 5.067E-05 1.071E-01
ETOT 4 -1.2874571060887 -1.413E-07 8.028E-10 1.104E-07 4.186E-05 1.072E-01
ETOT 5 -1.2874571125154 -6.427E-09 3.601E-11 3.320E-09 1.123E-06 1.072E-01
ETOT 6 -1.2874571128228 -3.074E-10 1.023E-12 2.744E-10 1.148E-06 1.072E-01
ETOT 7 -1.2874571128508 -2.802E-11 1.351E-14 9.953E-12 1.930E-07 1.072E-01
ETOT 8 -1.2874571128516 -7.920E-13 3.201E-15 6.330E-13 4.689E-08 1.072E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.22406398E-03 sigma(3 2)= -9.59058215E-08
sigma(2 2)= 2.22660837E-03 sigma(3 1)= -2.03785756E-05
sigma(3 3)= 2.22647159E-03 sigma(2 1)= -8.36035039E-06
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 4.689E-08 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 5, timimage: 5, image: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -7.920E-13, res2: 6.330E-13, residm: 3.201E-15, diffor: 4.689E-08, }
etotal : -1.28745711E+00
entropy : 0.00000000E+00
fermie : -4.34925696E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.22406398E-03, -8.36035039E-06, -2.03785756E-05, ]
- [ -8.36035039E-06, 2.22660837E-03, -9.59058215E-08, ]
- [ -2.03785756E-05, -9.59058215E-08, 2.22647159E-03, ]
pressure_GPa: -5.5676E+01
xred :
- [ -1.4332E-03, 3.9011E-03, -4.6728E-03, H]
- [ 2.9166E-01, 5.5049E-03, -7.2743E-04, H]
cartesian_forces: # hartree/bohr
- [ -1.07153728E-01, -5.76241360E-04, -1.42064234E-03, ]
- [ 1.07153728E-01, 5.76241360E-04, 1.42064234E-03, ]
force_length_stats: {min: 1.07164694E-01, max: 1.07164694E-01, mean: 1.07164694E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.30002482
2 0.89924 0.30821337
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010449392843956
Compensation charge over fine fft grid = 0.010440323024951
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03755
Atom # 2
-0.03754
Augmentation waves occupancies Rhoij:
Atom # 1
1.03206
Atom # 2
1.03205
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 30.699E-16; max= 32.008E-16
reduced coordinates (array xred) for 2 atoms
-0.001433232336 0.003901068592 -0.004672806972
0.291662732743 0.005504913492 -0.000727431339
rms dE/dt= 3.0936E-01; max dE/dt= 5.3556E-01; dE/dt below (all hartree)
1 0.535559333470 0.002826605842 0.007137074493
2 -0.535977944231 -0.002935807758 -0.007069348874
cartesian coordinates (angstrom) at end:
1 -0.00379216943516 0.01032178294146 -0.01236371474960
2 0.77170635381217 0.01456537377603 -0.00192470042827
cartesian forces (hartree/bohr) at end:
1 -0.10715372777004 -0.00057624136007 -0.00142064233666
2 0.10715372777004 0.00057624136007 0.00142064233666
frms,max,avg= 6.1871565E-02 1.0715373E-01 4.186E-05 1.092E-05 -6.773E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -5.51006576067354 -0.02963151963131 -0.07305236000942
2 5.51006576067354 0.02963151963131 0.07305236000942
frms,max,avg= 3.1815635E+00 5.5100658E+00 2.153E-03 5.615E-04 -3.483E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43493 Average Vxc (hartree)= -0.26385
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43493 0.23706
--- !EnergyTerms
iteration_state : {dtset: 5, timimage: 5, image: 2, }
comment : Components of total free energy in Hartree
kinetic : 5.34260702491345E-01
hartree : 1.86556077602674E-01
xc : -5.68807595044708E-01
Ewald energy : -4.11935343295447E-01
psp_core : 6.17233244879084E-03
local_psp : -9.72630964207815E-01
spherical_terms : -6.10723313004841E-02
total_energy : -1.28745712130564E+00
total_energy_eV : -3.50334899311385E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 5, timimage: 5, image: 2, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.69851391014897E-01
Ewald energy : -4.11935343295447E-01
psp_core : 6.17233244879084E-03
xc_dc : -1.33241672587651E-02
spherical_terms : 1.48145626871074E-03
total_energy_dc : -1.28745711285161E+00
total_energy_dc_eV : -3.50334897010924E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.22406398E-03 sigma(3 2)= -9.59058215E-08
sigma(2 2)= 2.22660837E-03 sigma(3 1)= -2.03785756E-05
sigma(3 3)= 2.22647159E-03 sigma(2 1)= -8.36035039E-06
-Cartesian components of stress tensor (GPa) [Pressure= -5.5676E+01 GPa]
- sigma(1 1)= 3.60131996E+01 sigma(3 2)= -2.82164621E-03
- sigma(2 2)= 6.55090689E+01 sigma(3 1)= -5.99558293E-01
- sigma(3 3)= 6.55050448E+01 sigma(2 1)= -2.45969959E-01
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS) - CELL # 3/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 5, timimage: 5, image: 3, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2877110353051 -1.288E+00 2.745E-04 2.572E-04 1.069E-02 1.077E-01
ETOT 2 -1.2877365179696 -2.548E-05 2.646E-09 3.039E-05 1.794E-03 1.059E-01
ETOT 3 -1.2877372492089 -7.312E-07 1.893E-09 5.200E-06 5.276E-05 1.060E-01
ETOT 4 -1.2877374237948 -1.746E-07 5.288E-10 1.052E-07 3.699E-05 1.060E-01
ETOT 5 -1.2877374310787 -7.284E-09 4.115E-11 2.915E-09 1.578E-06 1.060E-01
ETOT 6 -1.2877374313947 -3.160E-10 6.837E-13 2.483E-10 9.543E-07 1.060E-01
ETOT 7 -1.2877374314235 -2.878E-11 2.581E-14 1.063E-11 1.792E-07 1.060E-01
ETOT 8 -1.2877374314245 -1.003E-12 1.805E-15 7.600E-13 3.565E-08 1.060E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.24049538E-03 sigma(3 2)= -4.22169414E-07
sigma(2 2)= 2.22631634E-03 sigma(3 1)= -9.35630771E-05
sigma(3 3)= 2.22246872E-03 sigma(2 1)= -6.01674166E-06
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 3.565E-08 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 5, timimage: 5, image: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -1.003E-12, res2: 7.600E-13, residm: 1.805E-15, diffor: 3.565E-08, }
etotal : -1.28773743E+00
entropy : 0.00000000E+00
fermie : -4.34701604E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.24049538E-03, -6.01674166E-06, -9.35630771E-05, ]
- [ -6.01674166E-06, 2.22631634E-03, -4.22169414E-07, ]
- [ -9.35630771E-05, -4.22169414E-07, 2.22246872E-03, ]
pressure_GPa: -5.5795E+01
xred :
- [ -5.1104E-03, 1.4893E-05, -1.1273E-02, H]
- [ 2.8798E-01, 1.1887E-03, 7.0018E-03, H]
cartesian_forces: # hartree/bohr
- [ -1.06006976E-01, -4.17722102E-04, -6.50399895E-03, ]
- [ 1.06006976E-01, 4.17722102E-04, 6.50399895E-03, ]
force_length_stats: {min: 1.06207134E-01, max: 1.06207134E-01, mean: 1.06207134E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.30453137
2 0.89924 0.31508873
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010426322844270
Compensation charge over fine fft grid = 0.010417158083108
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03754
Atom # 2
-0.03754
Augmentation waves occupancies Rhoij:
Atom # 1
1.02978
Atom # 2
1.02977
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 15.255E-16; max= 18.048E-16
reduced coordinates (array xred) for 2 atoms
-0.005110361676 0.000014893320 -0.011273069046
0.287982224964 0.001188694832 0.007001793098
rms dE/dt= 3.0659E-01; max dE/dt= 5.2988E-01; dE/dt below (all hartree)
1 0.529875098033 0.002079647881 0.032547452959
2 -0.530194659885 -0.002097573136 -0.032492536547
cartesian coordinates (angstrom) at end:
1 -0.01352143463265 0.00003940602652 -0.02982725604902
2 0.76196814964907 0.00314515106603 0.01852594663324
cartesian forces (hartree/bohr) at end:
1 -0.10600697579186 -0.00041772210179 -0.00650399895061
2 0.10600697579186 0.00041772210179 0.00650399895061
frms,max,avg= 6.1318718E-02 1.0600698E-01 3.196E-05 1.793E-06 -5.492E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -5.45109740798581 -0.02148013231494 -0.33444904504060
2 5.45109740798581 0.02148013231494 0.33444904504060
frms,max,avg= 3.1531350E+00 5.4510974E+00 1.643E-03 9.218E-05 -2.824E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43470 Average Vxc (hartree)= -0.26392
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43470 0.23741
--- !EnergyTerms
iteration_state : {dtset: 5, timimage: 5, image: 3, }
comment : Components of total free energy in Hartree
kinetic : 5.33040520689939E-01
hartree : 1.86017206472435E-01
xc : -5.68514497604588E-01
Ewald energy : -4.13106365540678E-01
psp_core : 6.17233244879084E-03
local_psp : -9.70412445595844E-01
spherical_terms : -6.09342301165558E-02
total_energy : -1.28773747924650E+00
total_energy_eV : -3.50411188586853E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 5, timimage: 5, image: 3, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.69403207989760E-01
Ewald energy : -4.13106365540678E-01
psp_core : 6.17233244879084E-03
xc_dc : -1.28779789970287E-02
spherical_terms : 1.47778865417267E-03
total_energy_dc : -1.28773743142450E+00
total_energy_dc_eV : -3.50411175573826E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.24049538E-03 sigma(3 2)= -4.22169414E-07
sigma(2 2)= 2.22631634E-03 sigma(3 1)= -9.35630771E-05
sigma(3 3)= 2.22246872E-03 sigma(2 1)= -6.01674166E-06
-Cartesian components of stress tensor (GPa) [Pressure= -5.5795E+01 GPa]
- sigma(1 1)= 3.64966279E+01 sigma(3 2)= -1.24206509E-02
- sigma(2 2)= 6.55004770E+01 sigma(3 1)= -2.75272030E+00
- sigma(3 3)= 6.53872764E+01 sigma(2 1)= -1.77018622E-01
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS) - CELL # 4/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 5, timimage: 5, image: 4, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2872953726542 -1.287E+00 2.322E-04 2.225E-04 9.865E-03 1.092E-01
ETOT 2 -1.2873171935378 -2.182E-05 1.994E-09 2.157E-05 1.791E-03 1.074E-01
ETOT 3 -1.2873177231501 -5.296E-07 1.506E-09 3.992E-06 4.759E-05 1.075E-01
ETOT 4 -1.2873178632604 -1.401E-07 4.463E-10 8.653E-08 3.538E-05 1.075E-01
ETOT 5 -1.2873178693139 -6.054E-09 3.800E-11 2.256E-09 1.155E-06 1.075E-01
ETOT 6 -1.2873178695640 -2.501E-10 5.625E-13 1.886E-10 9.442E-07 1.075E-01
ETOT 7 -1.2873178695862 -2.218E-11 1.889E-14 7.657E-12 1.607E-07 1.075E-01
ETOT 8 -1.2873178695869 -7.132E-13 1.672E-15 5.323E-13 3.633E-08 1.075E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.22053461E-03 sigma(3 2)= 4.48145341E-07
sigma(2 2)= 2.22657700E-03 sigma(3 1)= -6.62561487E-05
sigma(3 3)= 2.22468763E-03 sigma(2 1)= 9.08133526E-06
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 3.633E-08 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 5, timimage: 5, image: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -7.132E-13, res2: 5.323E-13, residm: 1.672E-15, diffor: 3.633E-08, }
etotal : -1.28731787E+00
entropy : 0.00000000E+00
fermie : -4.35001059E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.22053461E-03, 9.08133526E-06, -6.62561487E-05, ]
- [ 9.08133526E-06, 2.22657700E-03, 4.48145341E-07, ]
- [ -6.62561487E-05, 4.48145341E-07, 2.22468763E-03, ]
pressure_GPa: -5.5623E+01
xred :
- [ -4.4402E-03, 3.9583E-04, -6.2551E-03, H]
- [ 2.8815E-01, -1.3514E-03, 6.5021E-03, H]
cartesian_forces: # hartree/bohr
- [ -1.07525330E-01, 6.32261694E-04, -4.61558882E-03, ]
- [ 1.07525330E-01, -6.32261694E-04, 4.61558882E-03, ]
force_length_stats: {min: 1.07626205E-01, max: 1.07626205E-01, mean: 1.07626205E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.30313351
2 0.89924 0.31620365
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010459868310973
Compensation charge over fine fft grid = 0.010450171995709
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03755
Atom # 2
-0.03754
Augmentation waves occupancies Rhoij:
Atom # 1
1.03309
Atom # 2
1.03308
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 14.746E-16; max= 16.719E-16
reduced coordinates (array xred) for 2 atoms
-0.004440165967 0.000395827274 -0.006255074047
0.288151247046 -0.001351420042 0.006502056057
rms dE/dt= 3.1069E-01; max dE/dt= 5.3745E-01; dE/dt below (all hartree)
1 0.537447676589 -0.003153592947 0.023078303086
2 -0.537805620313 0.003169023988 -0.023077585083
cartesian coordinates (angstrom) at end:
1 -0.01174817315955 0.00104731385996 -0.01655021311758
2 0.76241536281718 -0.00357570342599 0.01720369937236
cartesian forces (hartree/bohr) at end:
1 -0.10752532969018 0.00063226169351 -0.00461558881685
2 0.10752532969018 -0.00063226169351 0.00461558881685
frms,max,avg= 6.2138018E-02 1.0752533E-01 3.579E-05 -1.543E-06 -7.180E-08 h/b
cartesian forces (eV/Angstrom) at end:
1 -5.52917429809335 0.03251220075765 -0.23734309980951
2 5.52917429809335 -0.03251220075765 0.23734309980951
frms,max,avg= 3.1952651E+00 5.5291743E+00 1.841E-03 -7.935E-05 -3.692E-06 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43500 Average Vxc (hartree)= -0.26383
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43500 0.23690
--- !EnergyTerms
iteration_state : {dtset: 5, timimage: 5, image: 4, }
comment : Components of total free energy in Hartree
kinetic : 5.34793475831320E-01
hartree : 1.86773643518908E-01
xc : -5.68928016478432E-01
Ewald energy : -4.11467623518776E-01
psp_core : 6.17233244879084E-03
local_psp : -9.73526686647561E-01
spherical_terms : -6.11350420117677E-02
total_energy : -1.28731791685752E+00
total_energy_eV : -3.50297019854655E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 5, timimage: 5, image: 4, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.70002118011142E-01
Ewald energy : -4.11467623518776E-01
psp_core : 6.17233244879084E-03
xc_dc : -1.35035820548963E-02
spherical_terms : 1.48312154912150E-03
total_energy_dc : -1.28731786958690E+00
total_energy_dc_eV : -3.50297006991666E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.22053461E-03 sigma(3 2)= 4.48145341E-07
sigma(2 2)= 2.22657700E-03 sigma(3 1)= -6.62561487E-05
sigma(3 3)= 2.22468763E-03 sigma(2 1)= 9.08133526E-06
-Cartesian components of stress tensor (GPa) [Pressure= -5.5623E+01 GPa]
- sigma(1 1)= 3.59093620E+01 sigma(3 2)= 1.31848889E-02
- sigma(2 2)= 6.55081460E+01 sigma(3 1)= -1.94932287E+00
- sigma(3 3)= 6.54525588E+01 sigma(2 1)= 2.67182063E-01
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS) - CELL # 5/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 5, timimage: 5, image: 5, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2883300458797 -1.288E+00 2.884E-04 2.903E-04 1.110E-02 1.059E-01
ETOT 2 -1.2883564442745 -2.640E-05 2.838E-09 2.410E-05 1.924E-03 1.040E-01
ETOT 3 -1.2883569951705 -5.509E-07 1.084E-09 4.641E-06 4.999E-05 1.041E-01
ETOT 4 -1.2883571423785 -1.472E-07 3.292E-10 1.148E-07 3.409E-05 1.041E-01
ETOT 5 -1.2883571496705 -7.292E-09 3.517E-11 2.907E-09 9.216E-07 1.041E-01
ETOT 6 -1.2883571499759 -3.054E-10 6.587E-13 2.363E-10 1.024E-06 1.041E-01
ETOT 7 -1.2883571500024 -2.648E-11 1.373E-14 9.106E-12 1.641E-07 1.041E-01
ETOT 8 -1.2883571500032 -8.140E-13 2.052E-15 6.776E-13 4.242E-08 1.041E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.26259635E-03 sigma(3 2)= 3.59772236E-08
sigma(2 2)= 2.22644560E-03 sigma(3 1)= -3.65449282E-05
sigma(3 3)= 2.22588041E-03 sigma(2 1)= 1.83749501E-06
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 4.242E-08 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 5, timimage: 5, image: 5, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -8.140E-13, res2: 6.776E-13, residm: 2.052E-15, diffor: 4.242E-08, }
etotal : -1.28835715E+00
entropy : 0.00000000E+00
fermie : -4.34314387E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.26259635E-03, 1.83749501E-06, -3.65449282E-05, ]
- [ 1.83749501E-06, 2.22644560E-03, 3.59772236E-08, ]
- [ -3.65449282E-05, 3.59772236E-08, 2.22588041E-03, ]
pressure_GPa: -5.6046E+01
xred :
- [ -2.9803E-03, 3.4327E-03, -1.0643E-03, H]
- [ 2.9176E-01, 3.0611E-03, 6.2026E-03, H]
cartesian_forces: # hartree/bohr
- [ -1.04100046E-01, 1.30505149E-04, -2.52503591E-03, ]
- [ 1.04100046E-01, -1.30505149E-04, 2.52503591E-03, ]
force_length_stats: {min: 1.04130746E-01, max: 1.04130746E-01, mean: 1.04130746E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.29950091
2 0.89924 0.30651532
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010377783262044
Compensation charge over fine fft grid = 0.010368830369834
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03754
Atom # 2
-0.03754
Augmentation waves occupancies Rhoij:
Atom # 1
1.02499
Atom # 2
1.02498
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 18.728E-16; max= 20.515E-16
reduced coordinates (array xred) for 2 atoms
-0.002980268965 0.003432725217 -0.001064310982
0.291762613146 0.003061119582 0.006202615839
rms dE/dt= 3.0060E-01; max dE/dt= 5.2030E-01; dE/dt below (all hartree)
1 0.520301632734 -0.000690471385 0.012601713778
2 -0.520698824773 0.000614580108 -0.012648645319
cartesian coordinates (angstrom) at end:
1 -0.00788545205745 0.00908259974108 -0.00281604557157
2 0.77197062597859 0.00809937357910 0.01641141467787
cartesian forces (hartree/bohr) at end:
1 -0.10410004575069 0.00013050514926 -0.00252503590970
2 0.10410004575069 -0.00013050514926 0.00252503590970
frms,max,avg= 6.0119915E-02 1.0410005E-01 3.972E-05 7.589E-06 4.693E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -5.35303913090534 0.00671084403234 -0.12984255611130
2 5.35303913090534 -0.00671084403234 0.12984255611130
frms,max,avg= 3.0914900E+00 5.3530391E+00 2.042E-03 3.902E-04 2.413E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43431 Average Vxc (hartree)= -0.26404
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43431 0.23817
--- !EnergyTerms
iteration_state : {dtset: 5, timimage: 5, image: 5, }
comment : Components of total free energy in Hartree
kinetic : 5.30536059801779E-01
hartree : 1.84966540446354E-01
xc : -5.67937211279826E-01
Ewald energy : -4.15360689353867E-01
psp_core : 6.17233244879084E-03
local_psp : -9.66090515912999E-01
spherical_terms : -6.06436899354538E-02
total_energy : -1.28835717378522E+00
total_energy_eV : -3.50579816046544E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 5, timimage: 5, image: 5, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.68628773018881E-01
Ewald energy : -4.15360689353867E-01
psp_core : 6.17233244879084E-03
xc_dc : -1.20100912082852E-02
spherical_terms : 1.47007112904321E-03
total_energy_dc : -1.28835715000320E+00
total_energy_dc_eV : -3.50579809575127E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.26259635E-03 sigma(3 2)= 3.59772236E-08
sigma(2 2)= 2.22644560E-03 sigma(3 1)= -3.65449282E-05
sigma(3 3)= 2.22588041E-03 sigma(2 1)= 1.83749501E-06
-Cartesian components of stress tensor (GPa) [Pressure= -5.6046E+01 GPa]
- sigma(1 1)= 3.71468610E+01 sigma(3 2)= 1.05848628E-03
- sigma(2 2)= 6.55042802E+01 sigma(3 1)= -1.07518873E+00
- sigma(3 3)= 6.54876516E+01 sigma(2 1)= 5.40609606E-02
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS) - CELL # 6/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 5, timimage: 5, image: 6, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2865572913850 -1.287E+00 1.640E-04 2.003E-04 8.644E-03 1.118E-01
ETOT 2 -1.2865817510691 -2.446E-05 9.731E-10 2.303E-05 1.905E-03 1.099E-01
ETOT 3 -1.2865823731799 -6.221E-07 3.485E-09 4.621E-06 5.232E-05 1.100E-01
ETOT 4 -1.2865825458895 -1.727E-07 1.288E-09 9.172E-08 4.684E-05 1.100E-01
ETOT 5 -1.2865825511995 -5.310E-09 3.878E-11 2.861E-09 3.190E-06 1.100E-01
ETOT 6 -1.2865825514365 -2.370E-10 1.270E-12 2.636E-10 1.531E-06 1.100E-01
ETOT 7 -1.2865825514590 -2.246E-11 2.544E-14 1.081E-11 1.915E-07 1.100E-01
ETOT 8 -1.2865825514598 -8.378E-13 1.842E-15 6.879E-13 5.861E-08 1.100E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.18983157E-03 sigma(3 2)= 1.24759573E-06
sigma(2 2)= 2.22494259E-03 sigma(3 1)= -2.66334362E-05
sigma(3 3)= 2.22645342E-03 sigma(2 1)= 6.40450804E-05
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 5.861E-08 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 5, timimage: 5, image: 6, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -8.378E-13, res2: 6.879E-13, residm: 1.842E-15, diffor: 5.861E-08, }
etotal : -1.28658255E+00
entropy : 0.00000000E+00
fermie : -4.35487470E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.18983157E-03, 6.40450804E-05, -2.66334362E-05, ]
- [ 6.40450804E-05, 2.22494259E-03, 1.24759573E-06, ]
- [ -2.66334362E-05, 1.24759573E-06, 2.22645342E-03, ]
pressure_GPa: -5.5324E+01
xred :
- [ -6.2129E-04, 9.4632E-03, -2.2099E-03, H]
- [ 2.9061E-01, -2.6015E-03, 2.8035E-03, H]
cartesian_forces: # hartree/bohr
- [ -1.10002629E-01, 4.48538706E-03, -1.86332467E-03, ]
- [ 1.10002629E-01, -4.48538706E-03, 1.86332467E-03, ]
force_length_stats: {min: 1.10109805E-01, max: 1.10109805E-01, mean: 1.10109805E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.30123796
2 0.89924 0.30947047
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010517507872752
Compensation charge over fine fft grid = 0.010508280167391
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03755
Atom # 2
-0.03755
Augmentation waves occupancies Rhoij:
Atom # 1
1.03879
Atom # 2
1.03877
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 17.889E-16; max= 18.417E-16
reduced coordinates (array xred) for 2 atoms
-0.000621293653 0.009463220960 -0.002209934721
0.290607085524 -0.002601506879 0.002803521051
rms dE/dt= 3.1786E-01; max dE/dt= 5.4980E-01; dE/dt below (all hartree)
1 0.549801539082 -0.022467199552 0.009312957890
2 -0.550224754903 0.022386671075 -0.009320288840
cartesian coordinates (angstrom) at end:
1 -0.00164387220397 0.02503860425834 -0.00584723543351
2 0.76891323157104 -0.00688329074105 0.00741779721891
cartesian forces (hartree/bohr) at end:
1 -0.11000262939854 0.00448538706267 -0.00186332467297
2 0.11000262939854 -0.00448538706267 0.00186332467297
frms,max,avg= 6.3571926E-02 1.1000263E-01 4.232E-05 8.053E-06 7.331E-07 h/b
cartesian forces (eV/Angstrom) at end:
1 -5.65656216024260 0.23064785697811 -0.09581599908097
2 5.65656216024260 -0.23064785697811 0.09581599908097
frms,max,avg= 3.2689996E+00 5.6565622E+00 2.176E-03 4.141E-04 3.770E-05 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43549 Average Vxc (hartree)= -0.26368
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43549 0.23602
--- !EnergyTerms
iteration_state : {dtset: 5, timimage: 5, image: 6, }
comment : Components of total free energy in Hartree
kinetic : 5.37776336500985E-01
hartree : 1.88045391101316E-01
xc : -5.69623289855153E-01
Ewald energy : -4.08716955733250E-01
psp_core : 6.17233244879084E-03
local_psp : -9.78756245682196E-01
spherical_terms : -6.14801273388571E-02
total_energy : -1.28658255855836E+00
total_energy_eV : -3.50096918685126E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 5, timimage: 5, image: 6, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.70974940178458E-01
Ewald energy : -4.08716955733250E-01
psp_core : 6.17233244879084E-03
xc_dc : -1.45552715057636E-02
spherical_terms : 1.49228350889249E-03
total_energy_dc : -1.28658255145979E+00
total_energy_dc_eV : -3.50096916753505E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.18983157E-03 sigma(3 2)= 1.24759573E-06
sigma(2 2)= 2.22494259E-03 sigma(3 1)= -2.66334362E-05
sigma(3 3)= 2.22645342E-03 sigma(2 1)= 6.40450804E-05
-Cartesian components of stress tensor (GPa) [Pressure= -5.5324E+01 GPa]
- sigma(1 1)= 3.50060476E+01 sigma(3 2)= 3.67055274E-02
- sigma(2 2)= 6.54600598E+01 sigma(3 1)= -7.83582615E-01
- sigma(3 3)= 6.55045102E+01 sigma(2 1)= 1.88427100E+00
------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS):
Moving images of the cell...
At PIMD time step 5, the temperature is 623.70533 K
Energy:
Internal energy (PRIMITIVE estimator) = -1.270826684 Ha
Internal energy (VIRIAL estimator) = -1.285044738 Ha
Stress tensor from PRIMITIVE estimator (Ha/Bohr^3):
0.001152462 0.000016000 -0.000048645
0.000016000 0.002135256 0.000000434
-0.000048645 0.000000434 0.002134381
Pressure (primitive estimator) = -53.174540515 GPa
Center of mass, in cartes. coordinates :
0.7196516624 0.0140790765 -0.0028048304
Center of mass, in reduced coordinates :
0.1439303325 0.0028158153 -0.0005609661
Atomic positions:
xred
-0.0028648013 0.0090018787 -0.0066197874
0.2944482103 0.0017783687 0.0035808354
xred_2img
-0.0014332323 0.0039010686 -0.0046728070
0.2916627327 0.0055049135 -0.0007274313
xred_3img
-0.0051103617 0.0000148933 -0.0112730690
0.2879822250 0.0011886948 0.0070017931
xred_4img
-0.0044401660 0.0003958273 -0.0062550740
0.2881512470 -0.0013514200 0.0065020561
xred_5img
-0.0029802690 0.0034327252 -0.0010643110
0.2917626131 0.0030611196 0.0062026158
xred_6img
-0.0006212937 0.0094632210 -0.0022099347
0.2906070855 -0.0026015069 0.0028035211
Velocities:
vel
-0.0013491070 0.0010779847 -0.0013082070
0.0023129000 0.0003147505 0.0010545347
vel_2img
0.0001921846 0.0005185975 0.0000998407
0.0003088768 0.0001028679 -0.0003450179
vel_3img
0.0001070443 0.0003182857 0.0004344516
0.0000993393 -0.0002248314 0.0000991661
vel_4img
-0.0000931914 0.0000418223 -0.0001355011
0.0000666499 -0.0001308559 0.0001021533
vel_5img
-0.0000482257 0.0000780665 -0.0002634015
-0.0001716736 -0.0003229705 0.0001548613
vel_6img
-0.0001838567 -0.0000552591 -0.0002369751
0.0001563431 0.0001849535 0.0003222650
================================================================================
== DATASET 6 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 6, }
dimensions: {natom: 2, nkpt: 1, mband: 2, nsppol: 1, nspinor: 1, nspden: 1, mpw: 41, }
cutoff_energies: {ecut: 5.0, pawecutdg: 8.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
================================================================================
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS) - TIME STEP 1
================================================================================
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS) - CELL # 1/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 6, timimage: 1, image: 1, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2822649981871 -1.282E+00 1.989E-04 1.058E-01 1.207E-01 1.207E-01
ETOT 2 -1.2819077873356 3.572E-04 1.294E-08 1.203E-02 3.140E-03 1.238E-01
ETOT 3 -1.2818255557923 8.223E-05 1.340E-05 5.622E-05 1.621E-03 1.254E-01
ETOT 4 -1.2818277553080 -2.200E-06 2.213E-08 5.718E-06 8.847E-04 1.263E-01
ETOT 5 -1.2818278560865 -1.008E-07 6.782E-09 3.940E-07 7.941E-05 1.262E-01
ETOT 6 -1.2818278696808 -1.359E-08 4.009E-10 6.426E-08 1.211E-05 1.262E-01
ETOT 7 -1.2818278746580 -4.977E-09 1.301E-11 3.184E-09 1.246E-06 1.262E-01
ETOT 8 -1.2818278746568 1.173E-12 6.097E-12 4.514E-11 8.411E-07 1.262E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.95990054E-04 sigma(3 2)= -5.11943578E-11
sigma(2 2)= 2.22890122E-03 sigma(3 1)= -2.29873454E-13
sigma(3 3)= 2.22890118E-03 sigma(2 1)= -3.61172145E-12
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 8.411E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 6, timimage: 1, image: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: 1.173E-12, res2: 4.514E-11, residm: 6.097E-12, diffor: 8.411E-07, }
etotal : -1.28182787E+00
entropy : 0.00000000E+00
fermie : -4.38473907E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.95990054E-04, -3.61172145E-12, -2.29873454E-13, ]
- [ -3.61172145E-12, 2.22890122E-03, -5.11943578E-11, ]
- [ -2.29873454E-13, -5.11943578E-11, 2.22890118E-03, ]
pressure_GPa: -5.3485E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 2.8346E-01, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -1.26209491E-01, -5.34253026E-10, -4.76434691E-10, ]
- [ 1.26209491E-01, 5.34253026E-10, 4.76434691E-10, ]
force_length_stats: {min: 1.26209491E-01, max: 1.26209491E-01, mean: 1.26209491E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.31046301
2 0.89924 0.33321312
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010874959859506
Compensation charge over fine fft grid = 0.010862578499939
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03759
Atom # 2
-0.03759
Augmentation waves occupancies Rhoij:
Atom # 1
1.07409
Atom # 2
1.07407
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 60.944E-13; max= 60.968E-13
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.283458919933 0.000000000000 0.000000000000
rms dE/dt= 3.6434E-01; max dE/dt= 6.3088E-01; dE/dt below (all hartree)
1 0.630877483032 -0.000000026328 0.000000006236
2 -0.631217429248 -0.000000031670 0.000000001471
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.75000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.12620949122804 -0.00000000053425 -0.00000000047643
2 0.12620949122804 0.00000000053425 0.00000000047643
frms,max,avg= 7.2867084E-02 1.2620949E-01 3.399E-05 5.800E-09 -7.707E-10 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.48995243338689 -0.00000002747239 -0.00000002449925
2 6.48995243338689 0.00000002747239 0.00000002449925
frms,max,avg= 3.7469758E+00 6.4899524E+00 1.748E-03 2.982E-07 -3.963E-08 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43847 Average Vxc (hartree)= -0.26275
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43847 0.23075
--- !EnergyTerms
iteration_state : {dtset: 6, timimage: 1, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 5.56075105578985E-01
hartree : 1.95846789328636E-01
xc : -5.73879820394429E-01
Ewald energy : -3.91592085355655E-01
psp_core : 6.17233244879084E-03
local_psp : -1.01083197264131E+00
spherical_terms : -6.36212857051166E-02
total_energy : -1.28183093674010E+00
total_energy_eV : -3.48803936632581E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 6, timimage: 1, image: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.76947814963937E-01
Ewald energy : -3.91592085355655E-01
psp_core : 6.17233244879084E-03
xc_dc : -2.10093663822085E-02
spherical_terms : 1.54905959621726E-03
total_energy_dc : -1.28182787465679E+00
total_energy_dc_eV : -3.48803103397340E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.95990054E-04 sigma(3 2)= -5.11943578E-11
sigma(2 2)= 2.22890122E-03 sigma(3 1)= -2.29873454E-13
sigma(3 3)= 2.22890118E-03 sigma(2 1)= -3.61172145E-12
-Cartesian components of stress tensor (GPa) [Pressure= -5.3485E+01 GPa]
- sigma(1 1)= 2.93030341E+01 sigma(3 2)= -1.50618975E-06
- sigma(2 2)= 6.55765269E+01 sigma(3 1)= -6.76310936E-09
- sigma(3 3)= 6.55765258E+01 sigma(2 1)= -1.06260496E-07
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS) - CELL # 2/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 6, timimage: 1, image: 2, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2822649981871 -1.282E+00 1.989E-04 1.058E-01 1.207E-01 1.207E-01
ETOT 2 -1.2819077873356 3.572E-04 1.294E-08 1.203E-02 3.140E-03 1.238E-01
ETOT 3 -1.2818255557923 8.223E-05 1.340E-05 5.622E-05 1.621E-03 1.254E-01
ETOT 4 -1.2818277553080 -2.200E-06 2.213E-08 5.718E-06 8.847E-04 1.263E-01
ETOT 5 -1.2818278560865 -1.008E-07 6.782E-09 3.940E-07 7.941E-05 1.262E-01
ETOT 6 -1.2818278696808 -1.359E-08 4.009E-10 6.426E-08 1.211E-05 1.262E-01
ETOT 7 -1.2818278746580 -4.977E-09 1.301E-11 3.184E-09 1.246E-06 1.262E-01
ETOT 8 -1.2818278746568 1.173E-12 6.097E-12 4.514E-11 8.411E-07 1.262E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.95990054E-04 sigma(3 2)= -5.11943578E-11
sigma(2 2)= 2.22890122E-03 sigma(3 1)= -2.29873454E-13
sigma(3 3)= 2.22890118E-03 sigma(2 1)= -3.61172145E-12
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 8.411E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 6, timimage: 1, image: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: 1.173E-12, res2: 4.514E-11, residm: 6.097E-12, diffor: 8.411E-07, }
etotal : -1.28182787E+00
entropy : 0.00000000E+00
fermie : -4.38473907E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.95990054E-04, -3.61172145E-12, -2.29873454E-13, ]
- [ -3.61172145E-12, 2.22890122E-03, -5.11943578E-11, ]
- [ -2.29873454E-13, -5.11943578E-11, 2.22890118E-03, ]
pressure_GPa: -5.3485E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 2.8346E-01, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -1.26209491E-01, -5.34253026E-10, -4.76434691E-10, ]
- [ 1.26209491E-01, 5.34253026E-10, 4.76434691E-10, ]
force_length_stats: {min: 1.26209491E-01, max: 1.26209491E-01, mean: 1.26209491E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.31046301
2 0.89924 0.33321312
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010874959859506
Compensation charge over fine fft grid = 0.010862578499939
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03759
Atom # 2
-0.03759
Augmentation waves occupancies Rhoij:
Atom # 1
1.07409
Atom # 2
1.07407
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 60.944E-13; max= 60.968E-13
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.283458919933 0.000000000000 0.000000000000
rms dE/dt= 3.6434E-01; max dE/dt= 6.3088E-01; dE/dt below (all hartree)
1 0.630877483032 -0.000000026328 0.000000006236
2 -0.631217429248 -0.000000031670 0.000000001471
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.75000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.12620949122804 -0.00000000053425 -0.00000000047643
2 0.12620949122804 0.00000000053425 0.00000000047643
frms,max,avg= 7.2867084E-02 1.2620949E-01 3.399E-05 5.800E-09 -7.707E-10 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.48995243338689 -0.00000002747239 -0.00000002449925
2 6.48995243338689 0.00000002747239 0.00000002449925
frms,max,avg= 3.7469758E+00 6.4899524E+00 1.748E-03 2.982E-07 -3.963E-08 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43847 Average Vxc (hartree)= -0.26275
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43847 0.23075
--- !EnergyTerms
iteration_state : {dtset: 6, timimage: 1, image: 2, }
comment : Components of total free energy in Hartree
kinetic : 5.56075105578985E-01
hartree : 1.95846789328636E-01
xc : -5.73879820394429E-01
Ewald energy : -3.91592085355655E-01
psp_core : 6.17233244879084E-03
local_psp : -1.01083197264131E+00
spherical_terms : -6.36212857051166E-02
total_energy : -1.28183093674010E+00
total_energy_eV : -3.48803936632581E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 6, timimage: 1, image: 2, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.76947814963937E-01
Ewald energy : -3.91592085355655E-01
psp_core : 6.17233244879084E-03
xc_dc : -2.10093663822085E-02
spherical_terms : 1.54905959621726E-03
total_energy_dc : -1.28182787465679E+00
total_energy_dc_eV : -3.48803103397340E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.95990054E-04 sigma(3 2)= -5.11943578E-11
sigma(2 2)= 2.22890122E-03 sigma(3 1)= -2.29873454E-13
sigma(3 3)= 2.22890118E-03 sigma(2 1)= -3.61172145E-12
-Cartesian components of stress tensor (GPa) [Pressure= -5.3485E+01 GPa]
- sigma(1 1)= 2.93030341E+01 sigma(3 2)= -1.50618975E-06
- sigma(2 2)= 6.55765269E+01 sigma(3 1)= -6.76310936E-09
- sigma(3 3)= 6.55765258E+01 sigma(2 1)= -1.06260496E-07
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS) - CELL # 3/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 6, timimage: 1, image: 3, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2822649981871 -1.282E+00 1.989E-04 1.058E-01 1.207E-01 1.207E-01
ETOT 2 -1.2819077873356 3.572E-04 1.294E-08 1.203E-02 3.140E-03 1.238E-01
ETOT 3 -1.2818255557923 8.223E-05 1.340E-05 5.622E-05 1.621E-03 1.254E-01
ETOT 4 -1.2818277553080 -2.200E-06 2.213E-08 5.718E-06 8.847E-04 1.263E-01
ETOT 5 -1.2818278560865 -1.008E-07 6.782E-09 3.940E-07 7.941E-05 1.262E-01
ETOT 6 -1.2818278696808 -1.359E-08 4.009E-10 6.426E-08 1.211E-05 1.262E-01
ETOT 7 -1.2818278746580 -4.977E-09 1.301E-11 3.184E-09 1.246E-06 1.262E-01
ETOT 8 -1.2818278746568 1.173E-12 6.097E-12 4.514E-11 8.411E-07 1.262E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.95990054E-04 sigma(3 2)= -5.11943578E-11
sigma(2 2)= 2.22890122E-03 sigma(3 1)= -2.29873454E-13
sigma(3 3)= 2.22890118E-03 sigma(2 1)= -3.61172145E-12
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 8.411E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 6, timimage: 1, image: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: 1.173E-12, res2: 4.514E-11, residm: 6.097E-12, diffor: 8.411E-07, }
etotal : -1.28182787E+00
entropy : 0.00000000E+00
fermie : -4.38473907E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.95990054E-04, -3.61172145E-12, -2.29873454E-13, ]
- [ -3.61172145E-12, 2.22890122E-03, -5.11943578E-11, ]
- [ -2.29873454E-13, -5.11943578E-11, 2.22890118E-03, ]
pressure_GPa: -5.3485E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 2.8346E-01, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -1.26209491E-01, -5.34253026E-10, -4.76434691E-10, ]
- [ 1.26209491E-01, 5.34253026E-10, 4.76434691E-10, ]
force_length_stats: {min: 1.26209491E-01, max: 1.26209491E-01, mean: 1.26209491E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.31046301
2 0.89924 0.33321312
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010874959859506
Compensation charge over fine fft grid = 0.010862578499939
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03759
Atom # 2
-0.03759
Augmentation waves occupancies Rhoij:
Atom # 1
1.07409
Atom # 2
1.07407
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 60.944E-13; max= 60.968E-13
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.283458919933 0.000000000000 0.000000000000
rms dE/dt= 3.6434E-01; max dE/dt= 6.3088E-01; dE/dt below (all hartree)
1 0.630877483032 -0.000000026328 0.000000006236
2 -0.631217429248 -0.000000031670 0.000000001471
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.75000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.12620949122804 -0.00000000053425 -0.00000000047643
2 0.12620949122804 0.00000000053425 0.00000000047643
frms,max,avg= 7.2867084E-02 1.2620949E-01 3.399E-05 5.800E-09 -7.707E-10 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.48995243338689 -0.00000002747239 -0.00000002449925
2 6.48995243338689 0.00000002747239 0.00000002449925
frms,max,avg= 3.7469758E+00 6.4899524E+00 1.748E-03 2.982E-07 -3.963E-08 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43847 Average Vxc (hartree)= -0.26275
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43847 0.23075
--- !EnergyTerms
iteration_state : {dtset: 6, timimage: 1, image: 3, }
comment : Components of total free energy in Hartree
kinetic : 5.56075105578985E-01
hartree : 1.95846789328636E-01
xc : -5.73879820394429E-01
Ewald energy : -3.91592085355655E-01
psp_core : 6.17233244879084E-03
local_psp : -1.01083197264131E+00
spherical_terms : -6.36212857051166E-02
total_energy : -1.28183093674010E+00
total_energy_eV : -3.48803936632581E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 6, timimage: 1, image: 3, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.76947814963937E-01
Ewald energy : -3.91592085355655E-01
psp_core : 6.17233244879084E-03
xc_dc : -2.10093663822085E-02
spherical_terms : 1.54905959621726E-03
total_energy_dc : -1.28182787465679E+00
total_energy_dc_eV : -3.48803103397340E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.95990054E-04 sigma(3 2)= -5.11943578E-11
sigma(2 2)= 2.22890122E-03 sigma(3 1)= -2.29873454E-13
sigma(3 3)= 2.22890118E-03 sigma(2 1)= -3.61172145E-12
-Cartesian components of stress tensor (GPa) [Pressure= -5.3485E+01 GPa]
- sigma(1 1)= 2.93030341E+01 sigma(3 2)= -1.50618975E-06
- sigma(2 2)= 6.55765269E+01 sigma(3 1)= -6.76310936E-09
- sigma(3 3)= 6.55765258E+01 sigma(2 1)= -1.06260496E-07
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS) - CELL # 4/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 6, timimage: 1, image: 4, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2822649981871 -1.282E+00 1.989E-04 1.058E-01 1.207E-01 1.207E-01
ETOT 2 -1.2819077873356 3.572E-04 1.294E-08 1.203E-02 3.140E-03 1.238E-01
ETOT 3 -1.2818255557923 8.223E-05 1.340E-05 5.622E-05 1.621E-03 1.254E-01
ETOT 4 -1.2818277553080 -2.200E-06 2.213E-08 5.718E-06 8.847E-04 1.263E-01
ETOT 5 -1.2818278560865 -1.008E-07 6.782E-09 3.940E-07 7.941E-05 1.262E-01
ETOT 6 -1.2818278696808 -1.359E-08 4.009E-10 6.426E-08 1.211E-05 1.262E-01
ETOT 7 -1.2818278746580 -4.977E-09 1.301E-11 3.184E-09 1.246E-06 1.262E-01
ETOT 8 -1.2818278746568 1.173E-12 6.097E-12 4.514E-11 8.411E-07 1.262E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.95990054E-04 sigma(3 2)= -5.11943578E-11
sigma(2 2)= 2.22890122E-03 sigma(3 1)= -2.29873454E-13
sigma(3 3)= 2.22890118E-03 sigma(2 1)= -3.61172145E-12
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 8.411E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 6, timimage: 1, image: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: 1.173E-12, res2: 4.514E-11, residm: 6.097E-12, diffor: 8.411E-07, }
etotal : -1.28182787E+00
entropy : 0.00000000E+00
fermie : -4.38473907E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.95990054E-04, -3.61172145E-12, -2.29873454E-13, ]
- [ -3.61172145E-12, 2.22890122E-03, -5.11943578E-11, ]
- [ -2.29873454E-13, -5.11943578E-11, 2.22890118E-03, ]
pressure_GPa: -5.3485E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 2.8346E-01, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -1.26209491E-01, -5.34253026E-10, -4.76434691E-10, ]
- [ 1.26209491E-01, 5.34253026E-10, 4.76434691E-10, ]
force_length_stats: {min: 1.26209491E-01, max: 1.26209491E-01, mean: 1.26209491E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.31046301
2 0.89924 0.33321312
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010874959859506
Compensation charge over fine fft grid = 0.010862578499939
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03759
Atom # 2
-0.03759
Augmentation waves occupancies Rhoij:
Atom # 1
1.07409
Atom # 2
1.07407
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 60.944E-13; max= 60.968E-13
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.283458919933 0.000000000000 0.000000000000
rms dE/dt= 3.6434E-01; max dE/dt= 6.3088E-01; dE/dt below (all hartree)
1 0.630877483032 -0.000000026328 0.000000006236
2 -0.631217429248 -0.000000031670 0.000000001471
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.75000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.12620949122804 -0.00000000053425 -0.00000000047643
2 0.12620949122804 0.00000000053425 0.00000000047643
frms,max,avg= 7.2867084E-02 1.2620949E-01 3.399E-05 5.800E-09 -7.707E-10 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.48995243338689 -0.00000002747239 -0.00000002449925
2 6.48995243338689 0.00000002747239 0.00000002449925
frms,max,avg= 3.7469758E+00 6.4899524E+00 1.748E-03 2.982E-07 -3.963E-08 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43847 Average Vxc (hartree)= -0.26275
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43847 0.23075
--- !EnergyTerms
iteration_state : {dtset: 6, timimage: 1, image: 4, }
comment : Components of total free energy in Hartree
kinetic : 5.56075105578985E-01
hartree : 1.95846789328636E-01
xc : -5.73879820394429E-01
Ewald energy : -3.91592085355655E-01
psp_core : 6.17233244879084E-03
local_psp : -1.01083197264131E+00
spherical_terms : -6.36212857051166E-02
total_energy : -1.28183093674010E+00
total_energy_eV : -3.48803936632581E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 6, timimage: 1, image: 4, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.76947814963937E-01
Ewald energy : -3.91592085355655E-01
psp_core : 6.17233244879084E-03
xc_dc : -2.10093663822085E-02
spherical_terms : 1.54905959621726E-03
total_energy_dc : -1.28182787465679E+00
total_energy_dc_eV : -3.48803103397340E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.95990054E-04 sigma(3 2)= -5.11943578E-11
sigma(2 2)= 2.22890122E-03 sigma(3 1)= -2.29873454E-13
sigma(3 3)= 2.22890118E-03 sigma(2 1)= -3.61172145E-12
-Cartesian components of stress tensor (GPa) [Pressure= -5.3485E+01 GPa]
- sigma(1 1)= 2.93030341E+01 sigma(3 2)= -1.50618975E-06
- sigma(2 2)= 6.55765269E+01 sigma(3 1)= -6.76310936E-09
- sigma(3 3)= 6.55765258E+01 sigma(2 1)= -1.06260496E-07
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS) - CELL # 5/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 6, timimage: 1, image: 5, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2822649981871 -1.282E+00 1.989E-04 1.058E-01 1.207E-01 1.207E-01
ETOT 2 -1.2819077873356 3.572E-04 1.294E-08 1.203E-02 3.140E-03 1.238E-01
ETOT 3 -1.2818255557923 8.223E-05 1.340E-05 5.622E-05 1.621E-03 1.254E-01
ETOT 4 -1.2818277553080 -2.200E-06 2.213E-08 5.718E-06 8.847E-04 1.263E-01
ETOT 5 -1.2818278560865 -1.008E-07 6.782E-09 3.940E-07 7.941E-05 1.262E-01
ETOT 6 -1.2818278696808 -1.359E-08 4.009E-10 6.426E-08 1.211E-05 1.262E-01
ETOT 7 -1.2818278746580 -4.977E-09 1.301E-11 3.184E-09 1.246E-06 1.262E-01
ETOT 8 -1.2818278746568 1.173E-12 6.097E-12 4.514E-11 8.411E-07 1.262E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.95990054E-04 sigma(3 2)= -5.11943578E-11
sigma(2 2)= 2.22890122E-03 sigma(3 1)= -2.29873454E-13
sigma(3 3)= 2.22890118E-03 sigma(2 1)= -3.61172145E-12
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 8.411E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 6, timimage: 1, image: 5, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: 1.173E-12, res2: 4.514E-11, residm: 6.097E-12, diffor: 8.411E-07, }
etotal : -1.28182787E+00
entropy : 0.00000000E+00
fermie : -4.38473907E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.95990054E-04, -3.61172145E-12, -2.29873454E-13, ]
- [ -3.61172145E-12, 2.22890122E-03, -5.11943578E-11, ]
- [ -2.29873454E-13, -5.11943578E-11, 2.22890118E-03, ]
pressure_GPa: -5.3485E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 2.8346E-01, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -1.26209491E-01, -5.34253026E-10, -4.76434691E-10, ]
- [ 1.26209491E-01, 5.34253026E-10, 4.76434691E-10, ]
force_length_stats: {min: 1.26209491E-01, max: 1.26209491E-01, mean: 1.26209491E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.31046301
2 0.89924 0.33321312
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010874959859506
Compensation charge over fine fft grid = 0.010862578499939
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03759
Atom # 2
-0.03759
Augmentation waves occupancies Rhoij:
Atom # 1
1.07409
Atom # 2
1.07407
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 60.944E-13; max= 60.968E-13
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.283458919933 0.000000000000 0.000000000000
rms dE/dt= 3.6434E-01; max dE/dt= 6.3088E-01; dE/dt below (all hartree)
1 0.630877483032 -0.000000026328 0.000000006236
2 -0.631217429248 -0.000000031670 0.000000001471
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.75000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.12620949122804 -0.00000000053425 -0.00000000047643
2 0.12620949122804 0.00000000053425 0.00000000047643
frms,max,avg= 7.2867084E-02 1.2620949E-01 3.399E-05 5.800E-09 -7.707E-10 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.48995243338689 -0.00000002747239 -0.00000002449925
2 6.48995243338689 0.00000002747239 0.00000002449925
frms,max,avg= 3.7469758E+00 6.4899524E+00 1.748E-03 2.982E-07 -3.963E-08 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43847 Average Vxc (hartree)= -0.26275
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43847 0.23075
--- !EnergyTerms
iteration_state : {dtset: 6, timimage: 1, image: 5, }
comment : Components of total free energy in Hartree
kinetic : 5.56075105578985E-01
hartree : 1.95846789328636E-01
xc : -5.73879820394429E-01
Ewald energy : -3.91592085355655E-01
psp_core : 6.17233244879084E-03
local_psp : -1.01083197264131E+00
spherical_terms : -6.36212857051166E-02
total_energy : -1.28183093674010E+00
total_energy_eV : -3.48803936632581E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 6, timimage: 1, image: 5, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.76947814963937E-01
Ewald energy : -3.91592085355655E-01
psp_core : 6.17233244879084E-03
xc_dc : -2.10093663822085E-02
spherical_terms : 1.54905959621726E-03
total_energy_dc : -1.28182787465679E+00
total_energy_dc_eV : -3.48803103397340E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.95990054E-04 sigma(3 2)= -5.11943578E-11
sigma(2 2)= 2.22890122E-03 sigma(3 1)= -2.29873454E-13
sigma(3 3)= 2.22890118E-03 sigma(2 1)= -3.61172145E-12
-Cartesian components of stress tensor (GPa) [Pressure= -5.3485E+01 GPa]
- sigma(1 1)= 2.93030341E+01 sigma(3 2)= -1.50618975E-06
- sigma(2 2)= 6.55765269E+01 sigma(3 1)= -6.76310936E-09
- sigma(3 3)= 6.55765258E+01 sigma(2 1)= -1.06260496E-07
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS) - CELL # 6/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 6, timimage: 1, image: 6, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2822649981871 -1.282E+00 1.989E-04 1.058E-01 1.207E-01 1.207E-01
ETOT 2 -1.2819077873356 3.572E-04 1.294E-08 1.203E-02 3.140E-03 1.238E-01
ETOT 3 -1.2818255557923 8.223E-05 1.340E-05 5.622E-05 1.621E-03 1.254E-01
ETOT 4 -1.2818277553080 -2.200E-06 2.213E-08 5.718E-06 8.847E-04 1.263E-01
ETOT 5 -1.2818278560865 -1.008E-07 6.782E-09 3.940E-07 7.941E-05 1.262E-01
ETOT 6 -1.2818278696808 -1.359E-08 4.009E-10 6.426E-08 1.211E-05 1.262E-01
ETOT 7 -1.2818278746580 -4.977E-09 1.301E-11 3.184E-09 1.246E-06 1.262E-01
ETOT 8 -1.2818278746568 1.173E-12 6.097E-12 4.514E-11 8.411E-07 1.262E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.95990054E-04 sigma(3 2)= -5.11943578E-11
sigma(2 2)= 2.22890122E-03 sigma(3 1)= -2.29873454E-13
sigma(3 3)= 2.22890118E-03 sigma(2 1)= -3.61172145E-12
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 8.411E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 6, timimage: 1, image: 6, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: 1.173E-12, res2: 4.514E-11, residm: 6.097E-12, diffor: 8.411E-07, }
etotal : -1.28182787E+00
entropy : 0.00000000E+00
fermie : -4.38473907E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.95990054E-04, -3.61172145E-12, -2.29873454E-13, ]
- [ -3.61172145E-12, 2.22890122E-03, -5.11943578E-11, ]
- [ -2.29873454E-13, -5.11943578E-11, 2.22890118E-03, ]
pressure_GPa: -5.3485E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 2.8346E-01, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -1.26209491E-01, -5.34253026E-10, -4.76434691E-10, ]
- [ 1.26209491E-01, 5.34253026E-10, 4.76434691E-10, ]
force_length_stats: {min: 1.26209491E-01, max: 1.26209491E-01, mean: 1.26209491E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.31046301
2 0.89924 0.33321312
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010874959859506
Compensation charge over fine fft grid = 0.010862578499939
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03759
Atom # 2
-0.03759
Augmentation waves occupancies Rhoij:
Atom # 1
1.07409
Atom # 2
1.07407
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 60.944E-13; max= 60.968E-13
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.283458919933 0.000000000000 0.000000000000
rms dE/dt= 3.6434E-01; max dE/dt= 6.3088E-01; dE/dt below (all hartree)
1 0.630877483032 -0.000000026328 0.000000006236
2 -0.631217429248 -0.000000031670 0.000000001471
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.75000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.12620949122804 -0.00000000053425 -0.00000000047643
2 0.12620949122804 0.00000000053425 0.00000000047643
frms,max,avg= 7.2867084E-02 1.2620949E-01 3.399E-05 5.800E-09 -7.707E-10 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.48995243338689 -0.00000002747239 -0.00000002449925
2 6.48995243338689 0.00000002747239 0.00000002449925
frms,max,avg= 3.7469758E+00 6.4899524E+00 1.748E-03 2.982E-07 -3.963E-08 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43847 Average Vxc (hartree)= -0.26275
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43847 0.23075
--- !EnergyTerms
iteration_state : {dtset: 6, timimage: 1, image: 6, }
comment : Components of total free energy in Hartree
kinetic : 5.56075105578985E-01
hartree : 1.95846789328636E-01
xc : -5.73879820394429E-01
Ewald energy : -3.91592085355655E-01
psp_core : 6.17233244879084E-03
local_psp : -1.01083197264131E+00
spherical_terms : -6.36212857051166E-02
total_energy : -1.28183093674010E+00
total_energy_eV : -3.48803936632581E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 6, timimage: 1, image: 6, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.76947814963937E-01
Ewald energy : -3.91592085355655E-01
psp_core : 6.17233244879084E-03
xc_dc : -2.10093663822085E-02
spherical_terms : 1.54905959621726E-03
total_energy_dc : -1.28182787465679E+00
total_energy_dc_eV : -3.48803103397340E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.95990054E-04 sigma(3 2)= -5.11943578E-11
sigma(2 2)= 2.22890122E-03 sigma(3 1)= -2.29873454E-13
sigma(3 3)= 2.22890118E-03 sigma(2 1)= -3.61172145E-12
-Cartesian components of stress tensor (GPa) [Pressure= -5.3485E+01 GPa]
- sigma(1 1)= 2.93030341E+01 sigma(3 2)= -1.50618975E-06
- sigma(2 2)= 6.55765269E+01 sigma(3 1)= -6.76310936E-09
- sigma(3 3)= 6.55765258E+01 sigma(2 1)= -1.06260496E-07
------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS):
Moving images of the cell...
This is a PIMD calculation from scratch
In the initial configuration, the temperature is 600.00000 K
At PIMD time step 1, the temperature is 595.82622 K
Energy:
Internal energy (PRIMITIVE estimator) = -1.264727071 Ha
Internal energy (VIRIAL estimator) = -1.278977741 Ha
Stress tensor from PRIMITIVE estimator (Ha/Bohr^3):
0.000904786 -0.000000000 -0.000000000
-0.000000000 0.002137697 -0.000000000
-0.000000000 -0.000000000 0.002137697
Pressure (primitive estimator) = -50.802040056 GPa
Center of mass, in cartes. coordinates :
0.7086472998 0.0000000000 0.0000000000
Center of mass, in reduced coordinates :
0.1417294600 0.0000000000 0.0000000000
Atomic positions:
xred
0.0000000000 0.0000000000 0.0000000000
0.2834589199 0.0000000000 0.0000000000
xred_2img
0.0000000000 0.0000000000 0.0000000000
0.2834589199 0.0000000000 0.0000000000
xred_3img
0.0000000000 0.0000000000 0.0000000000
0.2834589199 0.0000000000 0.0000000000
xred_4img
0.0000000000 0.0000000000 0.0000000000
0.2834589199 0.0000000000 0.0000000000
xred_5img
0.0000000000 0.0000000000 0.0000000000
0.2834589199 0.0000000000 0.0000000000
xred_6img
0.0000000000 0.0000000000 0.0000000000
0.2834589199 0.0000000000 0.0000000000
Velocities:
vel
0.0000477965 0.0003381878 0.0000369696
-0.0008948652 -0.0008698030 0.0014605857
vel_2img
0.0001548518 -0.0004678979 0.0004907486
0.0002804172 0.0012659185 -0.0015929486
vel_3img
0.0002870484 -0.0009337469 -0.0004535244
0.0015335040 0.0008713748 -0.0006831879
vel_4img
-0.0000785287 0.0002374086 -0.0007790580
-0.0000070401 0.0000974633 0.0022034238
vel_5img
-0.0008277179 0.0003232818 -0.0000666598
0.0002131998 0.0009165829 0.0003707100
vel_6img
-0.0004357931 -0.0010283075 0.0009138857
-0.0011242557 -0.0014443547 -0.0008033057
================================================================================
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS) - TIME STEP 2
================================================================================
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS) - CELL # 1/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 6, timimage: 2, image: 1, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2812143546852 -1.281E+00 1.729E-04 4.842E-05 1.297E-01 1.297E-01
ETOT 2 -1.2812322942634 -1.794E-05 8.961E-10 3.515E-05 1.648E-03 1.281E-01
ETOT 3 -1.2812321080685 1.862E-07 9.803E-09 1.290E-05 4.467E-05 1.281E-01
ETOT 4 -1.2812320121005 9.597E-08 2.135E-08 3.547E-08 9.885E-05 1.282E-01
ETOT 5 -1.2812320170341 -4.934E-09 1.352E-11 1.367E-08 2.538E-05 1.282E-01
ETOT 6 -1.2812320171904 -1.564E-10 2.930E-11 1.549E-09 3.032E-06 1.282E-01
ETOT 7 -1.2812320171728 1.760E-11 2.627E-12 5.624E-11 2.557E-07 1.282E-01
ETOT 8 -1.2812320171759 -3.031E-12 9.632E-14 8.443E-12 3.380E-07 1.282E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.72849195E-04 sigma(3 2)= 4.24921901E-08
sigma(2 2)= 2.22918758E-03 sigma(3 1)= -8.81941502E-06
sigma(3 3)= 2.22917782E-03 sigma(2 1)= 7.47802135E-06
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 3.380E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 6, timimage: 2, image: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -3.031E-12, res2: 8.443E-12, residm: 9.632E-14, diffor: 3.380E-07, }
etotal : -1.28123202E+00
entropy : 0.00000000E+00
fermie : -4.38826409E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.72849195E-04, 7.47802135E-06, -8.81941502E-06, ]
- [ 7.47802135E-06, 2.22918758E-03, 4.24921901E-08, ]
- [ -8.81941502E-06, 4.24921901E-08, 2.22917782E-03, ]
pressure_GPa: -5.3264E+01
xred :
- [ 4.7797E-05, 3.3819E-04, 3.6970E-05, H]
- [ 2.8256E-01, -8.6980E-04, 1.4606E-03, H]
cartesian_forces: # hartree/bohr
- [ -1.28227875E-01, 5.41754876E-04, -6.38849035E-04, ]
- [ 1.28227875E-01, -5.41754876E-04, 6.38849035E-04, ]
force_length_stats: {min: 1.28230611E-01, max: 1.28230611E-01, mean: 1.28230611E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.31157888
2 0.89924 0.33364189
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010917946437113
Compensation charge over fine fft grid = 0.010905394639776
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03760
Atom # 2
-0.03759
Augmentation waves occupancies Rhoij:
Atom # 1
1.07834
Atom # 2
1.07832
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 90.284E-15; max= 96.323E-15
reduced coordinates (array xred) for 2 atoms
0.000047796544 0.000338187772 0.000036969583
0.282564054694 -0.000869803016 0.001460585683
rms dE/dt= 3.7017E-01; max dE/dt= 6.4099E-01; dE/dt below (all hartree)
1 0.640986442935 -0.002701073025 0.003176904288
2 -0.641292304716 0.002716475733 -0.003211586063
cartesian coordinates (angstrom) at end:
1 0.00012646420878 0.00089480630638 0.00009781730353
2 0.74763228855544 -0.00230139965893 0.00386454327279
cartesian forces (hartree/bohr) at end:
1 -0.12822787476516 0.00054175487579 -0.00063884903519
2 0.12822787476516 -0.00054175487579 0.00063884903519
frms,max,avg= 7.4033978E-02 1.2822787E-01 3.059E-05 -1.540E-06 3.468E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.59374187917866 0.02785815345779 -0.03285093545765
2 6.59374187917866 -0.02785815345779 0.03285093545765
frms,max,avg= 3.8069799E+00 6.5937419E+00 1.573E-03 -7.920E-05 1.783E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43883 Average Vxc (hartree)= -0.26264
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43883 0.23014
--- !EnergyTerms
iteration_state : {dtset: 6, timimage: 2, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 5.58253306013649E-01
hartree : 1.96773548672552E-01
xc : -5.74384058779500E-01
Ewald energy : -3.89530912445507E-01
psp_core : 6.17233244879084E-03
local_psp : -1.01463884991620E+00
spherical_terms : -6.38789047297773E-02
total_energy : -1.28123353873599E+00
total_energy_eV : -3.48641376368513E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 6, timimage: 2, image: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.77652817791135E-01
Ewald energy : -3.89530912445507E-01
psp_core : 6.17233244879084E-03
xc_dc : -2.17765013194599E-02
spherical_terms : 1.55588193143519E-03
total_energy_dc : -1.28123201717588E+00
total_energy_dc_eV : -3.48640962330949E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.72849195E-04 sigma(3 2)= 4.24921901E-08
sigma(2 2)= 2.22918758E-03 sigma(3 1)= -8.81941502E-06
sigma(3 3)= 2.22917782E-03 sigma(2 1)= 7.47802135E-06
-Cartesian components of stress tensor (GPa) [Pressure= -5.3264E+01 GPa]
- sigma(1 1)= 2.86222067E+01 sigma(3 2)= 1.25016318E-03
- sigma(2 2)= 6.55849520E+01 sigma(3 1)= -2.59476105E-01
- sigma(3 3)= 6.55846649E+01 sigma(2 1)= 2.20010947E-01
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS) - CELL # 2/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 6, timimage: 2, image: 2, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2817820473236 -1.282E+00 1.973E-04 3.079E-05 1.279E-01 1.279E-01
ETOT 2 -1.2818003419042 -1.829E-05 9.669E-10 2.399E-05 1.749E-03 1.262E-01
ETOT 3 -1.2818002364748 1.054E-07 4.652E-09 9.904E-06 3.376E-05 1.262E-01
ETOT 4 -1.2818001878369 4.864E-08 1.219E-08 6.348E-08 7.029E-05 1.263E-01
ETOT 5 -1.2818001920090 -4.172E-09 4.375E-12 5.306E-09 2.480E-05 1.263E-01
ETOT 6 -1.2818001921237 -1.147E-10 8.733E-12 5.647E-10 1.667E-06 1.263E-01
ETOT 7 -1.2818001921167 6.981E-12 9.073E-13 3.724E-11 7.464E-08 1.263E-01
ETOT 8 -1.2818001921186 -1.903E-12 3.884E-14 3.278E-12 2.632E-07 1.263E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.94947724E-04 sigma(3 2)= 4.21010215E-10
sigma(2 2)= 2.22888270E-03 sigma(3 1)= 8.73004077E-08
sigma(3 3)= 2.22891490E-03 sigma(2 1)= -8.82100419E-06
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 2.632E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 6, timimage: 2, image: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -1.903E-12, res2: 3.278E-12, residm: 3.884E-14, diffor: 2.632E-07, }
etotal : -1.28180019E+00
entropy : 0.00000000E+00
fermie : -4.38490337E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.94947724E-04, -8.82100419E-06, 8.73004077E-08, ]
- [ -8.82100419E-06, 2.22888270E-03, 4.21010215E-10, ]
- [ 8.73004077E-08, 4.21010215E-10, 2.22891490E-03, ]
pressure_GPa: -5.3475E+01
xred :
- [ 2.5908E-05, -6.4229E-04, 2.0738E-04, H]
- [ 2.8344E-01, 8.0457E-04, 1.9253E-04, H]
cartesian_forces: # hartree/bohr
- [ -1.26301749E-01, -6.36812358E-04, 6.35666927E-06, ]
- [ 1.26301749E-01, 6.36812358E-04, -6.35666927E-06, ]
force_length_stats: {min: 1.26303355E-01, max: 1.26303355E-01, mean: 1.26303355E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.31049344
2 0.89924 0.33325258
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010876904094395
Compensation charge over fine fft grid = 0.010864588482386
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03759
Atom # 2
-0.03759
Augmentation waves occupancies Rhoij:
Atom # 1
1.07429
Atom # 2
1.07426
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 38.210E-15; max= 38.842E-15
reduced coordinates (array xred) for 2 atoms
0.000025908190 -0.000642288401 0.000207382174
0.283437326003 0.000804565458 0.000192534065
rms dE/dt= 3.6461E-01; max dE/dt= 6.3134E-01; dE/dt below (all hartree)
1 0.631338930889 0.003179325498 -0.000035501512
2 -0.631678563877 -0.003188798078 0.000028065181
cartesian coordinates (angstrom) at end:
1 0.00006855011907 -0.00169942191557 0.00054870960089
2 0.74994286492329 0.00212878851522 0.00050942319548
cartesian forces (hartree/bohr) at end:
1 -0.12630174947660 -0.00063681235765 0.00000635666927
2 0.12630174947660 0.00063681235765 -0.00000635666927
frms,max,avg= 7.2921276E-02 1.2630175E-01 3.396E-05 9.473E-07 7.436E-07 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.49469654287410 -0.03274620529659 0.00032687304903
2 6.49469654287410 0.03274620529659 -0.00032687304903
frms,max,avg= 3.7497625E+00 6.4946965E+00 1.746E-03 4.871E-05 3.824E-05 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43849 Average Vxc (hartree)= -0.26274
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43849 0.23073
--- !EnergyTerms
iteration_state : {dtset: 6, timimage: 2, image: 2, }
comment : Components of total free energy in Hartree
kinetic : 5.56176594901185E-01
hartree : 1.95889430251097E-01
xc : -5.73902998718846E-01
Ewald energy : -3.91496548006178E-01
psp_core : 6.17233244879084E-03
local_psp : -1.01100691770952E+00
spherical_terms : -6.36329369443448E-02
total_energy : -1.28180104377782E+00
total_energy_eV : -3.48795802343869E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 6, timimage: 2, image: 2, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.76980674288844E-01
Ewald energy : -3.91496548006178E-01
psp_core : 6.17233244879084E-03
xc_dc : -2.10446704627105E-02
spherical_terms : 1.54936819031282E-03
total_energy_dc : -1.28180019211863E+00
total_energy_dc_eV : -3.48795570595618E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.94947724E-04 sigma(3 2)= 4.21010215E-10
sigma(2 2)= 2.22888270E-03 sigma(3 1)= 8.73004077E-08
sigma(3 3)= 2.22891490E-03 sigma(2 1)= -8.82100419E-06
-Cartesian components of stress tensor (GPa) [Pressure= -5.3475E+01 GPa]
- sigma(1 1)= 2.92723677E+01 sigma(3 2)= 1.23865461E-05
- sigma(2 2)= 6.55759819E+01 sigma(3 1)= 2.56846624E-03
- sigma(3 3)= 6.55769294E+01 sigma(2 1)= -2.59522859E-01
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS) - CELL # 3/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 6, timimage: 2, image: 3, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2821912154269 -1.282E+00 1.951E-04 6.168E-05 1.265E-01 1.265E-01
ETOT 2 -1.2822107371062 -1.952E-05 9.930E-10 2.529E-05 1.727E-03 1.248E-01
ETOT 3 -1.2822108032847 -6.618E-08 6.696E-09 7.761E-06 4.413E-05 1.248E-01
ETOT 4 -1.2822108608030 -5.752E-08 8.840E-09 4.332E-08 7.115E-05 1.249E-01
ETOT 5 -1.2822108641857 -3.383E-09 1.939E-11 7.036E-09 1.795E-05 1.249E-01
ETOT 6 -1.2822108642710 -8.525E-11 1.526E-11 3.887E-10 3.306E-06 1.249E-01
ETOT 7 -1.2822108642745 -3.534E-12 3.237E-13 7.432E-11 4.410E-07 1.249E-01
ETOT 8 -1.2822108642760 -1.554E-12 1.234E-13 4.421E-12 3.118E-07 1.249E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.01115252E-03 sigma(3 2)= -3.99678192E-08
sigma(2 2)= 2.22869698E-03 sigma(3 1)= -1.63763449E-05
sigma(3 3)= 2.22859083E-03 sigma(2 1)= -3.81716444E-06
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 3.118E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 6, timimage: 2, image: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -1.554E-12, res2: 4.421E-12, residm: 1.234E-13, diffor: 3.118E-07, }
etotal : -1.28221086E+00
entropy : 0.00000000E+00
fermie : -4.38244323E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.01115252E-03, -3.81716444E-06, -1.63763449E-05, ]
- [ -3.81716444E-06, 2.22869698E-03, -3.99678192E-08, ]
- [ -1.63763449E-05, -3.99678192E-08, 2.22859083E-03, ]
pressure_GPa: -5.3629E+01
xred :
- [ -3.0568E-04, -6.8697E-04, -6.0370E-04, H]
- [ 2.8375E-01, -5.2903E-05, 2.1104E-03, H]
cartesian_forces: # hartree/bohr
- [ -1.24903587E-01, -2.74971888E-04, -1.17903320E-03, ]
- [ 1.24903587E-01, 2.74971888E-04, 1.17903320E-03, ]
force_length_stats: {min: 1.24909454E-01, max: 1.24909454E-01, mean: 1.24909454E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.30999861
2 0.89924 0.33265513
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010847018963370
Compensation charge over fine fft grid = 0.010834894653507
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03759
Atom # 2
-0.03758
Augmentation waves occupancies Rhoij:
Atom # 1
1.07133
Atom # 2
1.07131
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 11.714E-14; max= 12.339E-14
reduced coordinates (array xred) for 2 atoms
-0.000305683717 -0.000686968777 -0.000603702404
0.283749762985 -0.000052903156 0.002110379714
rms dE/dt= 3.6058E-01; max dE/dt= 6.2434E-01; dE/dt below (all hartree)
1 0.624343256864 0.001380339014 0.005875222499
2 -0.624692608430 -0.001369379867 -0.005915109473
cartesian coordinates (angstrom) at end:
1 -0.00080880427984 -0.00181764109991 -0.00159732776386
2 0.75076953757152 -0.00013997572196 0.00558382423006
cartesian forces (hartree/bohr) at end:
1 -0.12490358652944 -0.00027497188808 -0.00117903319714
2 0.12490358652944 0.00027497188808 0.00117903319714
frms,max,avg= 7.2116507E-02 1.2490359E-01 3.494E-05 -1.096E-06 3.989E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.42280011945247 -0.01413962180491 -0.06062831956925
2 6.42280011945247 0.01413962180491 0.06062831956925
frms,max,avg= 3.7083796E+00 6.4228001E+00 1.796E-03 -5.635E-05 2.051E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43824 Average Vxc (hartree)= -0.26282
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43824 0.23115
--- !EnergyTerms
iteration_state : {dtset: 6, timimage: 2, image: 3, }
comment : Components of total free energy in Hartree
kinetic : 5.54660879915916E-01
hartree : 1.95243953528079E-01
xc : -5.73551667139545E-01
Ewald energy : -3.92928765149750E-01
psp_core : 6.17233244879084E-03
local_psp : -1.00835465374765E+00
spherical_terms : -6.34538500676244E-02
total_energy : -1.28221177021178E+00
total_energy_eV : -3.48907566690429E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 6, timimage: 2, image: 3, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.76488645693996E-01
Ewald energy : -3.92928765149750E-01
psp_core : 6.17233244879084E-03
xc_dc : -2.05104103412317E-02
spherical_terms : 1.54462446013798E-03
total_energy_dc : -1.28221086427605E+00
total_energy_dc_eV : -3.48907320172779E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.01115252E-03 sigma(3 2)= -3.99678192E-08
sigma(2 2)= 2.22869698E-03 sigma(3 1)= -1.63763449E-05
sigma(3 3)= 2.22859083E-03 sigma(2 1)= -3.81716444E-06
-Cartesian components of stress tensor (GPa) [Pressure= -5.3629E+01 GPa]
- sigma(1 1)= 2.97491291E+01 sigma(3 2)= -1.17589364E-03
- sigma(2 2)= 6.55705179E+01 sigma(3 1)= -4.81808621E-01
- sigma(3 3)= 6.55673948E+01 sigma(2 1)= -1.12304836E-01
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS) - CELL # 4/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 6, timimage: 2, image: 4, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2815034401466 -1.282E+00 1.739E-04 1.137E-04 1.286E-01 1.286E-01
ETOT 2 -1.2815249861264 -2.155E-05 9.816E-10 4.541E-05 1.599E-03 1.270E-01
ETOT 3 -1.2815251059334 -1.198E-07 2.687E-08 7.067E-06 7.845E-05 1.271E-01
ETOT 4 -1.2815251658376 -5.990E-08 9.814E-09 8.541E-08 1.014E-04 1.272E-01
ETOT 5 -1.2815251691692 -3.332E-09 8.320E-11 3.376E-09 7.431E-06 1.272E-01
ETOT 6 -1.2815251693751 -2.059E-10 1.632E-12 3.665E-10 2.792E-06 1.272E-01
ETOT 7 -1.2815251693922 -1.709E-11 5.293E-13 2.422E-11 5.319E-08 1.272E-01
ETOT 8 -1.2815251693937 -1.513E-12 8.777E-15 2.305E-12 1.339E-07 1.272E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.84535164E-04 sigma(3 2)= 1.04899231E-07
sigma(2 2)= 2.22903287E-03 sigma(3 1)= -2.27650720E-05
sigma(3 3)= 2.22884122E-03 sigma(2 1)= 7.08128801E-06
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 1.339E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 6, timimage: 2, image: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -1.513E-12, res2: 2.305E-12, residm: 8.777E-15, diffor: 1.339E-07, }
etotal : -1.28152517E+00
entropy : 0.00000000E+00
fermie : -4.38652080E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.84535164E-04, 7.08128801E-06, -2.27650720E-05, ]
- [ 7.08128801E-06, 2.22903287E-03, 1.04899231E-07, ]
- [ -2.27650720E-05, 1.04899231E-07, 2.22884122E-03, ]
pressure_GPa: -5.3374E+01
xred :
- [ -9.1300E-04, 2.0107E-04, -2.4375E-04, H]
- [ 2.8204E-01, -9.5152E-04, 3.4601E-03, H]
cartesian_forces: # hartree/bohr
- [ -1.27220409E-01, 5.12069942E-04, -1.64547754E-03, ]
- [ 1.27220409E-01, -5.12069942E-04, 1.64547754E-03, ]
force_length_stats: {min: 1.27232080E-01, max: 1.27232080E-01, mean: 1.27232080E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.31191379
2 0.89924 0.33069120
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010896758178297
Compensation charge over fine fft grid = 0.010884311302668
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03759
Atom # 2
-0.03759
Augmentation waves occupancies Rhoij:
Atom # 1
1.07625
Atom # 2
1.07623
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 86.858E-16; max= 87.775E-16
reduced coordinates (array xred) for 2 atoms
-0.000912996418 0.000201073228 -0.000243751840
0.282042361059 -0.000951515426 0.003460058635
rms dE/dt= 3.6729E-01; max dE/dt= 6.3596E-01; dE/dt below (all hartree)
1 0.635960286636 -0.002550936262 0.008191539642
2 -0.636243803009 0.002569763162 -0.008263235774
cartesian coordinates (angstrom) at end:
1 -0.00241568448077 0.00053201684698 -0.00064493959160
2 0.74625194664609 -0.00251760138572 0.00915492085133
cartesian forces (hartree/bohr) at end:
1 -0.12722040896448 0.00051206994243 -0.00164547754166
2 0.12722040896448 -0.00051206994243 0.00164547754166
frms,max,avg= 7.3457476E-02 1.2722041E-01 2.835E-05 -1.883E-06 7.170E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.54193590911192 0.02633169293870 -0.08461385012854
2 6.54193590911192 -0.02633169293870 0.08461385012854
frms,max,avg= 3.7773350E+00 6.5419359E+00 1.458E-03 -9.681E-05 3.687E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43865 Average Vxc (hartree)= -0.26269
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43865 0.23044
--- !EnergyTerms
iteration_state : {dtset: 6, timimage: 2, image: 4, }
comment : Components of total free energy in Hartree
kinetic : 5.57181480229722E-01
hartree : 1.96316342663194E-01
xc : -5.74135470120863E-01
Ewald energy : -3.90547873452285E-01
psp_core : 6.17233244879084E-03
local_psp : -1.01276081325976E+00
spherical_terms : -6.37519199018717E-02
total_energy : -1.28152592139308E+00
total_energy_eV : -3.48720937735672E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 6, timimage: 2, image: 4, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.77304159829892E-01
Ewald energy : -3.90547873452285E-01
psp_core : 6.17233244879084E-03
xc_dc : -2.13979878948601E-02
spherical_terms : 1.55251933450043E-03
total_energy_dc : -1.28152516939375E+00
total_energy_dc_eV : -3.48720733106247E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.84535164E-04 sigma(3 2)= 1.04899231E-07
sigma(2 2)= 2.22903287E-03 sigma(3 1)= -2.27650720E-05
sigma(3 3)= 2.22884122E-03 sigma(2 1)= 7.08128801E-06
-Cartesian components of stress tensor (GPa) [Pressure= -5.3374E+01 GPa]
- sigma(1 1)= 2.89660197E+01 sigma(3 2)= 3.08624141E-03
- sigma(2 2)= 6.55804000E+01 sigma(3 1)= -6.69771428E-01
- sigma(3 3)= 6.55747616E+01 sigma(2 1)= 2.08338651E-01
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS) - CELL # 5/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 6, timimage: 2, image: 5, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2815237887511 -1.282E+00 1.713E-04 4.392E-05 1.286E-01 1.286E-01
ETOT 2 -1.2815422734357 -1.848E-05 9.044E-10 3.414E-05 1.623E-03 1.270E-01
ETOT 3 -1.2815421699154 1.035E-07 7.901E-09 1.385E-05 4.309E-05 1.270E-01
ETOT 4 -1.2815420902614 7.965E-08 2.250E-08 4.000E-08 9.835E-05 1.271E-01
ETOT 5 -1.2815420964848 -6.223E-09 1.046E-11 1.529E-08 3.089E-05 1.272E-01
ETOT 6 -1.2815420967848 -3.001E-10 4.139E-11 3.417E-09 3.148E-06 1.272E-01
ETOT 7 -1.2815420967495 3.529E-11 4.233E-12 1.720E-10 1.544E-07 1.272E-01
ETOT 8 -1.2815420967514 -1.806E-12 3.834E-13 1.217E-11 5.761E-07 1.272E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.84960189E-04 sigma(3 2)= 1.27294462E-08
sigma(2 2)= 2.22904904E-03 sigma(3 1)= -3.00207180E-06
sigma(3 3)= 2.22905853E-03 sigma(2 1)= 5.82318882E-06
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 5.761E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 6, timimage: 2, image: 5, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -1.806E-12, res2: 1.217E-11, residm: 3.834E-13, diffor: 5.761E-07, }
etotal : -1.28154210E+00
entropy : 0.00000000E+00
fermie : -4.38643342E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.84960189E-04, 5.82318882E-06, -3.00207180E-06, ]
- [ 5.82318882E-06, 2.22904904E-03, 1.27294462E-08, ]
- [ -3.00207180E-06, 1.27294462E-08, 2.22905853E-03, ]
pressure_GPa: -5.3380E+01
xred :
- [ -1.1286E-03, -1.6118E-04, 7.0142E-04, H]
- [ 2.8188E-01, -1.1087E-03, 1.1887E-03, H]
cartesian_forces: # hartree/bohr
- [ -1.27173113E-01, 4.21062134E-04, -2.17044430E-04, ]
- [ 1.27173113E-01, -4.21062134E-04, 2.17044430E-04, ]
force_length_stats: {min: 1.27173996E-01, max: 1.27173996E-01, mean: 1.27173996E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.31207563
2 0.89924 0.33234481
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010895570004033
Compensation charge over fine fft grid = 0.010882911245938
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03759
Atom # 2
-0.03759
Augmentation waves occupancies Rhoij:
Atom # 1
1.07613
Atom # 2
1.07611
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 36.325E-14; max= 38.335E-14
reduced coordinates (array xred) for 2 atoms
-0.001128555809 -0.000161176374 0.000701418385
0.281877849935 -0.001108703906 0.001188651189
rms dE/dt= 3.6712E-01; max dE/dt= 6.3573E-01; dE/dt below (all hartree)
1 0.635730221561 -0.002091180738 0.001066159288
2 -0.636000913138 0.002119440599 -0.001104285011
cartesian coordinates (angstrom) at end:
1 -0.00298603006496 -0.00042645431927 0.00185587311531
2 0.74581666896088 -0.00293350419103 0.00314503559119
cartesian forces (hartree/bohr) at end:
1 -0.12717311346997 0.00042106213368 -0.00021704442997
2 0.12717311346997 -0.00042106213368 0.00021704442997
frms,max,avg= 7.3423941E-02 1.2717311E-01 2.707E-05 -2.826E-06 3.813E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.53950387720467 0.02165188364600 -0.01116087239342
2 6.53950387720467 -0.02165188364600 0.01116087239342
frms,max,avg= 3.7756105E+00 6.5395039E+00 1.392E-03 -1.453E-04 1.961E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43864 Average Vxc (hartree)= -0.26270
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43864 0.23046
--- !EnergyTerms
iteration_state : {dtset: 6, timimage: 2, image: 5, }
comment : Components of total free energy in Hartree
kinetic : 5.57121588309982E-01
hartree : 1.96291704000632E-01
xc : -5.74122103240483E-01
Ewald energy : -3.90602491422791E-01
psp_core : 6.17233244879084E-03
local_psp : -1.01266004478077E+00
spherical_terms : -6.37447991655331E-02
total_energy : -1.28154381385017E+00
total_energy_eV : -3.48725806520855E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 6, timimage: 2, image: 5, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.77286684851926E-01
Ewald energy : -3.90602491422791E-01
psp_core : 6.17233244879084E-03
xc_dc : -2.13775836862914E-02
spherical_terms : 1.55233076086730E-03
total_energy_dc : -1.28154209675135E+00
total_energy_dc_eV : -3.48725339274502E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.84960189E-04 sigma(3 2)= 1.27294462E-08
sigma(2 2)= 2.22904904E-03 sigma(3 1)= -3.00207180E-06
sigma(3 3)= 2.22905853E-03 sigma(2 1)= 5.82318882E-06
-Cartesian components of stress tensor (GPa) [Pressure= -5.3380E+01 GPa]
- sigma(1 1)= 2.89785244E+01 sigma(3 2)= 3.74513175E-04
- sigma(2 2)= 6.55808758E+01 sigma(3 1)= -8.83239867E-02
- sigma(3 3)= 6.55811550E+01 sigma(2 1)= 1.71324101E-01
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS) - CELL # 6/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 6, timimage: 2, image: 6, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2807701190228 -1.281E+00 1.593E-04 1.249E-04 1.310E-01 1.310E-01
ETOT 2 -1.2807874079437 -1.729E-05 8.759E-10 5.443E-05 1.495E-03 1.295E-01
ETOT 3 -1.2807869818308 4.261E-07 5.786E-08 3.569E-06 1.044E-04 1.296E-01
ETOT 4 -1.2807869870047 -5.174E-09 5.904E-09 8.885E-08 1.024E-04 1.297E-01
ETOT 5 -1.2807869900114 -3.007E-09 1.626E-10 1.027E-08 3.874E-06 1.297E-01
ETOT 6 -1.2807869899158 9.562E-11 1.660E-11 3.962E-10 2.127E-07 1.297E-01
ETOT 7 -1.2807869899304 -1.461E-11 5.281E-13 1.566E-11 9.984E-07 1.297E-01
ETOT 8 -1.2807869899313 -8.837E-13 6.945E-16 9.312E-12 1.503E-07 1.297E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.55641493E-04 sigma(3 2)= -8.54552983E-09
sigma(2 2)= 2.22941320E-03 sigma(3 1)= 1.82683793E-06
sigma(3 3)= 2.22945463E-03 sigma(2 1)= 1.01858441E-05
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 1.503E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 6, timimage: 2, image: 6, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -8.837E-13, res2: 9.312E-12, residm: 6.945E-16, diffor: 1.503E-07, }
etotal : -1.28078699E+00
entropy : 0.00000000E+00
fermie : -4.39087350E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.55641493E-04, 1.01858441E-05, 1.82683793E-06, ]
- [ 1.01858441E-05, 2.22941320E-03, -8.54552983E-09, ]
- [ 1.82683793E-06, -8.54552983E-09, 2.22945463E-03, ]
pressure_GPa: -5.3100E+01
xred :
- [ -3.8800E-04, -6.9012E-04, 9.5086E-04, H]
- [ 2.8144E-01, -2.3142E-03, 6.5728E-04, H]
cartesian_forces: # hartree/bohr
- [ -1.29737339E-01, 7.39624750E-04, 1.32794144E-04, ]
- [ 1.29737339E-01, -7.39624750E-04, -1.32794144E-04, ]
force_length_stats: {min: 1.29739516E-01, max: 1.29739516E-01, mean: 1.29739516E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.31284041
2 0.89924 0.33167154
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010949856466230
Compensation charge over fine fft grid = 0.010937096639630
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03760
Atom # 2
-0.03760
Augmentation waves occupancies Rhoij:
Atom # 1
1.08149
Atom # 2
1.08147
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 59.180E-17; max= 69.453E-17
reduced coordinates (array xred) for 2 atoms
-0.000387996559 -0.000690119695 0.000950855310
0.281439799032 -0.002314157720 0.000657280011
rms dE/dt= 3.7453E-01; max dE/dt= 6.4856E-01; dE/dt below (all hartree)
1 0.648556005812 -0.003666864195 -0.000678632188
2 -0.648817387384 0.003729383308 0.000649309257
cartesian coordinates (angstrom) at end:
1 -0.00102659467999 -0.00182597806914 0.00251585479391
2 0.74465763618988 -0.00612299761191 0.00173908800709
cartesian forces (hartree/bohr) at end:
1 -0.12973733931956 0.00073962475030 0.00013279414449
2 0.12973733931956 -0.00073962475030 -0.00013279414449
frms,max,avg= 7.4905144E-02 1.2973734E-01 2.614E-05 -6.252E-06 2.932E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.67136166088172 0.03803303064840 0.00682854888967
2 6.67136166088172 -0.03803303064840 -0.00682854888967
frms,max,avg= 3.8517771E+00 6.6713617E+00 1.344E-03 -3.215E-04 1.508E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43909 Average Vxc (hartree)= -0.26256
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43909 0.22969
--- !EnergyTerms
iteration_state : {dtset: 6, timimage: 2, image: 6, }
comment : Components of total free energy in Hartree
kinetic : 5.59865529325037E-01
hartree : 1.97459707316984E-01
xc : -5.74757261250639E-01
Ewald energy : -3.88001053348975E-01
psp_core : 6.17233244879084E-03
local_psp : -1.01745768092812E+00
spherical_terms : -6.40701592547767E-02
total_energy : -1.28078858569170E+00
total_energy_eV : -3.48520298487633E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 6, timimage: 2, image: 6, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.78174699625793E-01
Ewald energy : -3.88001053348975E-01
psp_core : 6.17233244879084E-03
xc_dc : -2.23445148931579E-02
spherical_terms : 1.56094548781477E-03
total_energy_dc : -1.28078698993132E+00
total_energy_dc_eV : -3.48519864259151E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.55641493E-04 sigma(3 2)= -8.54552983E-09
sigma(2 2)= 2.22941320E-03 sigma(3 1)= 1.82683793E-06
sigma(3 3)= 2.22945463E-03 sigma(2 1)= 1.01858441E-05
-Cartesian components of stress tensor (GPa) [Pressure= -5.3100E+01 GPa]
- sigma(1 1)= 2.81159387E+01 sigma(3 2)= -2.51418125E-04
- sigma(2 2)= 6.55915898E+01 sigma(3 1)= 5.37474184E-02
- sigma(3 3)= 6.55928089E+01 sigma(2 1)= 2.99677830E-01
------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS):
Moving images of the cell...
At PIMD time step 2, the temperature is 587.69688 K
Energy:
Internal energy (PRIMITIVE estimator) = -1.264419547 Ha
Internal energy (VIRIAL estimator) = -1.278667206 Ha
Stress tensor from PRIMITIVE estimator (Ha/Bohr^3):
0.000892823 0.000002997 -0.000008178
0.000002997 0.002137861 0.000000011
-0.000008178 0.000000011 0.002137833
Pressure (primitive estimator) = -50.687671015 GPa
Center of mass, in cartes. coordinates :
0.7051873441 -0.0025557542 0.0042161085
Center of mass, in reduced coordinates :
0.1410374688 -0.0005111508 0.0008432217
Atomic positions:
xred
0.0000477965 0.0003381878 0.0000369696
0.2825640547 -0.0008698030 0.0014605857
xred_2img
0.0000259082 -0.0006422884 0.0002073822
0.2834373260 0.0008045655 0.0001925341
xred_3img
-0.0003056837 -0.0006869688 -0.0006037024
0.2837497630 -0.0000529032 0.0021103797
xred_4img
-0.0009129964 0.0002010732 -0.0002437518
0.2820423611 -0.0009515154 0.0034600586
xred_5img
-0.0011285558 -0.0001611764 0.0007014184
0.2818778499 -0.0011087039 0.0011886512
xred_6img
-0.0003879966 -0.0006901197 0.0009508553
0.2814397990 -0.0023141577 0.0006572800
Velocities:
vel
-0.0001268833 0.0003387998 0.0000362031
-0.0007201061 -0.0008696341 0.0014560620
vel_2img
0.0001405597 -0.0004680278 0.0004907603
0.0002950722 0.0012582572 -0.0015766497
vel_3img
0.0002586140 -0.0009321062 -0.0004538928
0.0015512726 0.0008701830 -0.0006826846
vel_4img
-0.0001219663 0.0002376542 -0.0007789102
0.0000363053 0.0000975499 0.0021745852
vel_5img
-0.0008847583 0.0003236412 -0.0000671071
0.0002713582 0.0009153263 0.0003713536
vel_6img
-0.0005090152 -0.0010262748 0.0009125401
-0.0010490723 -0.0014380086 -0.0008025038
================================================================================
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS) - TIME STEP 3
================================================================================
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS) - CELL # 1/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 6, timimage: 3, image: 1, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2810692787949 -1.281E+00 1.631E-04 3.574E-05 4.041E-03 1.303E-01
ETOT 2 -1.2810871690655 -1.789E-05 7.423E-10 2.741E-05 1.688E-03 1.286E-01
ETOT 3 -1.2810870891560 7.991E-08 6.177E-09 1.099E-05 3.829E-05 1.286E-01
ETOT 4 -1.2810870513864 3.777E-08 1.651E-08 4.030E-08 8.277E-05 1.287E-01
ETOT 5 -1.2810870564463 -5.060E-09 7.621E-12 1.349E-08 2.895E-05 1.287E-01
ETOT 6 -1.2810870565291 -8.282E-11 3.390E-11 1.344E-09 3.075E-06 1.287E-01
ETOT 7 -1.2810870565170 1.211E-11 1.910E-12 7.802E-11 4.608E-07 1.287E-01
ETOT 8 -1.2810870565185 -1.433E-12 1.071E-13 1.145E-12 3.222E-07 1.287E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.67444632E-04 sigma(3 2)= 1.70240746E-07
sigma(2 2)= 2.22918718E-03 sigma(3 1)= -1.76579756E-05
sigma(3 3)= 2.22915153E-03 sigma(2 1)= 1.50163917E-05
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 3.222E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 6, timimage: 3, image: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -1.433E-12, res2: 1.145E-12, residm: 1.071E-13, diffor: 3.222E-07, }
etotal : -1.28108706E+00
entropy : 0.00000000E+00
fermie : -4.38910646E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.67444632E-04, 1.50163917E-05, -1.76579756E-05, ]
- [ 1.50163917E-05, 2.22918718E-03, 1.70240746E-07, ]
- [ -1.76579756E-05, 1.70240746E-07, 2.22915153E-03, ]
pressure_GPa: -5.3211E+01
xred :
- [ -2.5377E-04, 6.7760E-04, 7.2406E-05, H]
- [ 2.8202E-01, -1.7393E-03, 2.9121E-03, H]
cartesian_forces: # hartree/bohr
- [ -1.28709941E-01, 1.08889576E-03, -1.27994268E-03, ]
- [ 1.28709941E-01, -1.08889576E-03, 1.27994268E-03, ]
force_length_stats: {min: 1.28720911E-01, max: 1.28720911E-01, mean: 1.28720911E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.31214577
2 0.89924 0.33158721
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010928309368590
Compensation charge over fine fft grid = 0.010915813701235
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03760
Atom # 2
-0.03759
Augmentation waves occupancies Rhoij:
Atom # 1
1.07936
Atom # 2
1.07934
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 10.443E-14; max= 10.709E-14
reduced coordinates (array xred) for 2 atoms
-0.000253766569 0.000677599613 0.000072406150
0.282018707745 -0.001739268200 0.002912124007
rms dE/dt= 3.7159E-01; max dE/dt= 6.4341E-01; dE/dt below (all hartree)
1 0.643407179389 -0.005429291964 0.006366549460
2 -0.643692229162 0.005459665625 -0.006432877299
cartesian coordinates (angstrom) at end:
1 -0.00067143742320 0.00179285135945 0.00019157842069
2 0.74618936267347 -0.00460190545554 0.00770514826616
cartesian forces (hartree/bohr) at end:
1 -0.12870994085512 0.00108889575893 -0.00127994267584
2 0.12870994085512 -0.00108889575893 0.00127994267584
frms,max,avg= 7.4317052E-02 1.2870994E-01 2.850E-05 -3.037E-06 6.633E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.61853071211942 0.05599326652560 -0.06581729315936
2 6.61853071211942 -0.05599326652560 0.06581729315936
frms,max,avg= 3.8215362E+00 6.6185307E+00 1.466E-03 -1.562E-04 3.411E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43891 Average Vxc (hartree)= -0.26261
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43891 0.23000
--- !EnergyTerms
iteration_state : {dtset: 6, timimage: 3, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 5.58778188853361E-01
hartree : 1.96996013452912E-01
xc : -5.74505112132105E-01
Ewald energy : -3.89034981552742E-01
psp_core : 6.17233244879084E-03
local_psp : -1.01555286914835E+00
spherical_terms : -6.39410139123311E-02
total_energy : -1.28108744199046E+00
total_energy_eV : -3.48601621422280E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 6, timimage: 3, image: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.77821291971618E-01
Ewald energy : -3.89034981552742E-01
psp_core : 6.17233244879084E-03
xc_dc : -2.19606418670184E-02
spherical_terms : 1.55752642413171E-03
total_energy_dc : -1.28108705651846E+00
total_energy_dc_eV : -3.48601516530012E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.67444632E-04 sigma(3 2)= 1.70240746E-07
sigma(2 2)= 2.22918718E-03 sigma(3 1)= -1.76579756E-05
sigma(3 3)= 2.22915153E-03 sigma(2 1)= 1.50163917E-05
-Cartesian components of stress tensor (GPa) [Pressure= -5.3211E+01 GPa]
- sigma(1 1)= 2.84631990E+01 sigma(3 2)= 5.00865483E-03
- sigma(2 2)= 6.55849400E+01 sigma(3 1)= -5.19515492E-01
- sigma(3 3)= 6.55838913E+01 sigma(2 1)= 4.41797424E-01
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS) - CELL # 2/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 6, timimage: 3, image: 2, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2823708680807 -1.282E+00 2.130E-04 6.354E-05 1.243E-03 1.260E-01
ETOT 2 -1.2823897088522 -1.884E-05 1.030E-09 1.911E-05 1.796E-03 1.242E-01
ETOT 3 -1.2823897044739 4.378E-09 4.310E-09 5.979E-06 3.982E-05 1.242E-01
ETOT 4 -1.2823897314673 -2.699E-08 5.254E-09 5.770E-08 5.724E-05 1.243E-01
ETOT 5 -1.2823897348683 -3.401E-09 1.069E-11 3.775E-09 1.421E-05 1.243E-01
ETOT 6 -1.2823897349428 -7.450E-11 6.450E-12 1.338E-10 2.176E-06 1.243E-01
ETOT 7 -1.2823897349486 -5.780E-12 4.092E-14 3.463E-11 3.929E-07 1.243E-01
ETOT 8 -1.2823897349496 -1.087E-12 4.684E-14 1.233E-12 1.543E-07 1.243E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.01820100E-03 sigma(3 2)= 1.17979640E-09
sigma(2 2)= 2.22849251E-03 sigma(3 1)= 1.23756618E-07
sigma(3 3)= 2.22861690E-03 sigma(2 1)= -1.72586072E-05
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 1.543E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 6, timimage: 3, image: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -1.087E-12, res2: 1.233E-12, residm: 4.684E-14, diffor: 1.543E-07, }
etotal : -1.28238973E+00
entropy : 0.00000000E+00
fermie : -4.38136806E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.01820100E-03, -1.72586072E-05, 1.23756618E-07, ]
- [ -1.72586072E-05, 2.22849251E-03, 1.17979640E-09, ]
- [ 1.23756618E-07, 1.17979640E-09, 2.22861690E-03, ]
pressure_GPa: -5.3696E+01
xred :
- [ -4.4133E-04, -1.2808E-03, 4.1222E-04, H]
- [ 2.8390E-01, 1.5949E-03, 3.9054E-04, H]
cartesian_forces: # hartree/bohr
- [ -1.24296474E-01, -1.24133016E-03, 9.01349392E-06, ]
- [ 1.24296474E-01, 1.24133016E-03, -9.01349392E-06, ]
force_length_stats: {min: 1.24302673E-01, max: 1.24302673E-01, mean: 1.24302673E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.30977187
2 0.89924 0.33241340
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010833946849011
Compensation charge over fine fft grid = 0.010821860453998
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03759
Atom # 2
-0.03758
Augmentation waves occupancies Rhoij:
Atom # 1
1.07004
Atom # 2
1.07002
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 44.609E-15; max= 46.841E-15
reduced coordinates (array xred) for 2 atoms
-0.000441329289 -0.001280815416 0.000412223039
0.283900378392 0.001594922157 0.000390538616
rms dE/dt= 3.5883E-01; max dE/dt= 6.2131E-01; dE/dt below (all hartree)
1 0.621305410486 0.006197514633 -0.000052509408
2 -0.621659330721 -0.006215787010 0.000037625531
cartesian coordinates (angstrom) at end:
1 -0.00116770700699 -0.00338889163179 0.00109069518537
2 0.75116804877486 0.00421998227403 0.00103332067203
cartesian forces (hartree/bohr) at end:
1 -0.12429647412073 -0.00124133016421 0.00000901349392
2 0.12429647412073 0.00124133016421 -0.00000901349392
frms,max,avg= 7.1766182E-02 1.2429647E-01 3.539E-05 1.827E-06 1.488E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.39158114680682 -0.06383175814622 0.00046349245381
2 6.39158114680682 0.06383175814622 -0.00046349245381
frms,max,avg= 3.6903651E+00 6.3915811E+00 1.820E-03 9.396E-05 7.654E-05 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43814 Average Vxc (hartree)= -0.26285
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43814 0.23134
--- !EnergyTerms
iteration_state : {dtset: 6, timimage: 3, image: 2, }
comment : Components of total free energy in Hartree
kinetic : 5.53997542069946E-01
hartree : 1.94961378235374E-01
xc : -5.73397819679774E-01
Ewald energy : -3.93554467729491E-01
psp_core : 6.17233244879084E-03
local_psp : -1.00719366680402E+00
spherical_terms : -6.33755194289139E-02
total_energy : -1.28239022088809E+00
total_energy_eV : -3.48956125588960E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 6, timimage: 3, image: 2, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.76273612319003E-01
Ewald energy : -3.93554467729491E-01
psp_core : 6.17233244879084E-03
xc_dc : -2.02765366568929E-02
spherical_terms : 1.54254930695491E-03
total_energy_dc : -1.28238973494964E+00
total_energy_dc_eV : -3.48955993358383E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.01820100E-03 sigma(3 2)= 1.17979640E-09
sigma(2 2)= 2.22849251E-03 sigma(3 1)= 1.23756618E-07
sigma(3 3)= 2.22861690E-03 sigma(2 1)= -1.72586072E-05
-Cartesian components of stress tensor (GPa) [Pressure= -5.3696E+01 GPa]
- sigma(1 1)= 2.99565027E+01 sigma(3 2)= 3.47108027E-05
- sigma(2 2)= 6.55645022E+01 sigma(3 1)= 3.64104478E-03
- sigma(3 3)= 6.55681620E+01 sigma(2 1)= -5.07765668E-01
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS) - CELL # 3/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 6, timimage: 3, image: 3, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2832836409051 -1.283E+00 2.097E-04 1.106E-04 3.372E-03 1.228E-01
ETOT 2 -1.2833037017954 -2.006E-05 1.113E-09 2.044E-05 1.765E-03 1.211E-01
ETOT 3 -1.2833039547724 -2.530E-07 4.624E-09 4.852E-06 4.797E-05 1.211E-01
ETOT 4 -1.2833040624334 -1.077E-07 3.012E-09 5.544E-08 5.344E-05 1.212E-01
ETOT 5 -1.2833040660761 -3.643E-09 2.952E-11 3.508E-09 8.356E-06 1.212E-01
ETOT 6 -1.2833040662610 -1.849E-10 5.091E-12 1.709E-10 2.306E-06 1.212E-01
ETOT 7 -1.2833040662736 -1.256E-11 2.319E-14 3.992E-11 3.913E-07 1.212E-01
ETOT 8 -1.2833040662759 -2.309E-12 4.137E-14 1.304E-12 1.194E-07 1.212E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.05478080E-03 sigma(3 2)= -1.53102567E-07
sigma(2 2)= 2.22813980E-03 sigma(3 1)= -3.15466821E-05
sigma(3 3)= 2.22774234E-03 sigma(2 1)= -7.38152799E-06
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 1.194E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 6, timimage: 3, image: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -2.309E-12, res2: 1.304E-12, residm: 4.137E-14, diffor: 1.194E-07, }
etotal : -1.28330407E+00
entropy : 0.00000000E+00
fermie : -4.37579118E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.05478080E-03, -7.38152799E-06, -3.15466821E-05, ]
- [ -7.38152799E-06, 2.22813980E-03, -1.53102567E-07, ]
- [ -3.15466821E-05, -1.53102567E-07, 2.22774234E-03, ]
pressure_GPa: -5.4043E+01
xred :
- [ -1.1911E-03, -1.3671E-03, -1.2110E-03, H]
- [ 2.8460E-01, -1.0392E-04, 4.1756E-03, H]
cartesian_forces: # hartree/bohr
- [ -1.21179807E-01, -5.28088145E-04, -2.25551601E-03, ]
- [ 1.21179807E-01, 5.28088145E-04, 2.25551601E-03, ]
force_length_stats: {min: 1.21201947E-01, max: 1.21201947E-01, mean: 1.21201947E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.30864458
2 0.89924 0.32564664
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010766600555326
Compensation charge over fine fft grid = 0.010755058896989
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03758
Atom # 2
-0.03758
Augmentation waves occupancies Rhoij:
Atom # 1
1.06339
Atom # 2
1.06337
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 39.646E-15; max= 41.375E-15
reduced coordinates (array xred) for 2 atoms
-0.001191130737 -0.001367119103 -0.001211001308
0.284601760322 -0.000103916454 0.004175552218
rms dE/dt= 3.4988E-01; max dE/dt= 6.0571E-01; dE/dt below (all hartree)
1 0.605712764942 0.002651271266 0.011239797322
2 -0.606085309843 -0.002629610186 -0.011315362827
cartesian coordinates (angstrom) at end:
1 -0.00315159619199 -0.00361724135303 -0.00320417145934
2 0.75302382543591 -0.00027495109434 0.01104803533397
cartesian forces (hartree/bohr) at end:
1 -0.12117980747854 -0.00052808814528 -0.00225551601491
2 0.12117980747854 0.00052808814528 0.00225551601491
frms,max,avg= 6.9975977E-02 1.2117981E-01 3.725E-05 -2.166E-06 7.557E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.23131571778323 -0.02715538197757 -0.11598328704953
2 6.23131571778323 0.02715538197757 0.11598328704953
frms,max,avg= 3.5983091E+00 6.2313157E+00 1.916E-03 -1.114E-04 3.886E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43758 Average Vxc (hartree)= -0.26303
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43758 0.23231
--- !EnergyTerms
iteration_state : {dtset: 6, timimage: 3, image: 3, }
comment : Components of total free energy in Hartree
kinetic : 5.50569453084568E-01
hartree : 1.93500752353032E-01
xc : -5.72602118605163E-01
Ewald energy : -3.96782232544276E-01
psp_core : 6.17233244879084E-03
local_psp : -1.00119071959565E+00
spherical_terms : -6.29720071547074E-02
total_energy : -1.28330454001341E+00
total_energy_eV : -3.49204924475856E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 6, timimage: 3, image: 3, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.75158236790972E-01
Ewald energy : -3.96782232544276E-01
psp_core : 6.17233244879084E-03
xc_dc : -1.90677859283934E-02
spherical_terms : 1.53185653893956E-03
total_energy_dc : -1.28330406627591E+00
total_energy_dc_eV : -3.49204795565327E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.05478080E-03 sigma(3 2)= -1.53102567E-07
sigma(2 2)= 2.22813980E-03 sigma(3 1)= -3.15466821E-05
sigma(3 3)= 2.22774234E-03 sigma(2 1)= -7.38152799E-06
-Cartesian components of stress tensor (GPa) [Pressure= -5.4043E+01 GPa]
- sigma(1 1)= 3.10327173E+01 sigma(3 2)= -4.50443227E-03
- sigma(2 2)= 6.55541252E+01 sigma(3 1)= -9.28135274E-01
- sigma(3 3)= 6.55424314E+01 sigma(2 1)= -2.17172015E-01
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS) - CELL # 4/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 6, timimage: 3, image: 4, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2820059393430 -1.282E+00 1.668E-04 9.776E-05 3.064E-03 1.270E-01
ETOT 2 -1.2820279224036 -2.198E-05 8.362E-10 3.285E-05 1.668E-03 1.253E-01
ETOT 3 -1.2820282851092 -3.627E-07 1.216E-08 7.058E-06 6.102E-05 1.254E-01
ETOT 4 -1.2820284142775 -1.292E-07 7.788E-09 6.747E-08 7.776E-05 1.255E-01
ETOT 5 -1.2820284184256 -4.148E-09 3.922E-11 8.368E-09 1.499E-05 1.255E-01
ETOT 6 -1.2820284186324 -2.068E-10 1.325E-11 3.855E-10 3.644E-06 1.255E-01
ETOT 7 -1.2820284186474 -1.496E-11 3.222E-13 3.479E-11 4.388E-07 1.255E-01
ETOT 8 -1.2820284186497 -2.390E-12 2.602E-14 2.211E-12 1.833E-07 1.255E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.00507642E-03 sigma(3 2)= 4.09578660E-07
sigma(2 2)= 2.22867142E-03 sigma(3 1)= -4.45475814E-05
sigma(3 3)= 2.22793586E-03 sigma(2 1)= 1.39621534E-05
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 1.833E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 6, timimage: 3, image: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -2.390E-12, res2: 2.211E-12, residm: 2.602E-14, diffor: 1.833E-07, }
etotal : -1.28202842E+00
entropy : 0.00000000E+00
fermie : -4.38347952E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.00507642E-03, 1.39621534E-05, -4.45475814E-05, ]
- [ 1.39621534E-05, 2.22867142E-03, 4.09578660E-07, ]
- [ -4.45475814E-05, 4.09578660E-07, 2.22793586E-03, ]
pressure_GPa: -5.3563E+01
xred :
- [ -2.4357E-03, 4.0684E-04, -4.9103E-04, H]
- [ 2.8124E-01, -1.8968E-03, 6.8553E-03, H]
cartesian_forces: # hartree/bohr
- [ -1.25474303E-01, 1.00616338E-03, -3.20837234E-03, ]
- [ 1.25474303E-01, -1.00616338E-03, 3.20837234E-03, ]
force_length_stats: {min: 1.25519348E-01, max: 1.25519348E-01, mean: 1.25519348E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.31234800
2 0.89924 0.32702421
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010860164070058
Compensation charge over fine fft grid = 0.010848114914711
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03759
Atom # 2
-0.03759
Augmentation waves occupancies Rhoij:
Atom # 1
1.07263
Atom # 2
1.07261
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 24.623E-15; max= 26.017E-15
reduced coordinates (array xred) for 2 atoms
-0.002435654877 0.000406840120 -0.000491026684
0.281239468915 -0.001896789455 0.006855320188
rms dE/dt= 3.6234E-01; max dE/dt= 6.2724E-01; dE/dt below (all hartree)
1 0.627243932958 -0.005014307499 0.015979906816
2 -0.627499099515 0.005047326259 -0.016103816541
cartesian coordinates (angstrom) at end:
1 -0.00644446524575 0.00107645259600 -0.00129920065123
2 0.74412758553015 -0.00501868874484 0.01813839600475
cartesian forces (hartree/bohr) at end:
1 -0.12547430324727 0.00100616337580 -0.00320837233566
2 0.12547430324727 -0.00100616337580 0.00320837233566
frms,max,avg= 7.2468630E-02 1.2547430E-01 2.552E-05 -3.302E-06 1.239E-05 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.45214755058143 0.05173899669222 -0.16498112498862
2 6.45214755058143 -0.05173899669222 0.16498112498862
frms,max,avg= 3.7264864E+00 6.4521476E+00 1.312E-03 -1.698E-04 6.372E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43835 Average Vxc (hartree)= -0.26279
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43835 0.23096
--- !EnergyTerms
iteration_state : {dtset: 6, timimage: 3, image: 4, }
comment : Components of total free energy in Hartree
kinetic : 5.55324407994212E-01
hartree : 1.95523400408550E-01
xc : -5.73704155205809E-01
Ewald energy : -3.92309984414566E-01
psp_core : 6.17233244879084E-03
local_psp : -1.00950256142344E+00
spherical_terms : -6.35326206122204E-02
total_energy : -1.28202918080448E+00
total_energy_eV : -3.48857881585921E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 6, timimage: 3, image: 4, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.76695904558605E-01
Ewald energy : -3.92309984414566E-01
psp_core : 6.17233244879084E-03
xc_dc : -2.07415732105546E-02
spherical_terms : 1.54671108518473E-03
total_energy_dc : -1.28202841864975E+00
total_energy_dc_eV : -3.48857674193071E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.00507642E-03 sigma(3 2)= 4.09578660E-07
sigma(2 2)= 2.22867142E-03 sigma(3 1)= -4.45475814E-05
sigma(3 3)= 2.22793586E-03 sigma(2 1)= 1.39621534E-05
-Cartesian components of stress tensor (GPa) [Pressure= -5.3563E+01 GPa]
- sigma(1 1)= 2.95703641E+01 sigma(3 2)= 1.20502182E-02
- sigma(2 2)= 6.55697659E+01 sigma(3 1)= -1.31063487E+00
- sigma(3 3)= 6.55481249E+01 sigma(2 1)= 4.10780666E-01
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS) - CELL # 5/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 6, timimage: 3, image: 5, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2819781611520 -1.282E+00 1.617E-04 4.711E-05 9.499E-04 1.272E-01
ETOT 2 -1.2819968313824 -1.867E-05 7.652E-10 2.409E-05 1.675E-03 1.255E-01
ETOT 3 -1.2819968998297 -6.845E-08 6.086E-09 8.151E-06 4.384E-05 1.255E-01
ETOT 4 -1.2819969449248 -4.510E-08 1.008E-08 4.857E-08 7.599E-05 1.256E-01
ETOT 5 -1.2819969495076 -4.583E-09 3.662E-12 1.008E-08 2.112E-05 1.256E-01
ETOT 6 -1.2819969497146 -2.071E-10 2.025E-11 5.676E-10 2.878E-06 1.256E-01
ETOT 7 -1.2819969497232 -8.594E-12 3.788E-13 1.158E-10 5.765E-07 1.256E-01
ETOT 8 -1.2819969497247 -1.447E-12 1.408E-13 1.816E-12 3.253E-07 1.256E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.00290808E-03 sigma(3 2)= 5.02447035E-08
sigma(2 2)= 2.22878778E-03 sigma(3 1)= -5.91808205E-06
sigma(3 3)= 2.22882515E-03 sigma(2 1)= 1.14891437E-05
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 3.253E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 6, timimage: 3, image: 5, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -1.447E-12, res2: 1.816E-12, residm: 1.408E-13, diffor: 3.253E-07, }
etotal : -1.28199695E+00
entropy : 0.00000000E+00
fermie : -4.38372392E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.00290808E-03, 1.14891437E-05, -5.91808205E-06, ]
- [ 1.14891437E-05, 2.22878778E-03, 5.02447035E-08, ]
- [ -5.91808205E-06, 5.02447035E-08, 2.22882515E-03, ]
pressure_GPa: -5.3551E+01
xred :
- [ -2.8377E-03, -3.1716E-04, 1.3983E-03, H]
- [ 2.8088E-01, -2.2094E-03, 2.3708E-03, H]
cartesian_forces: # hartree/bohr
- [ -1.25622585E-01, 8.27998089E-04, -4.26289570E-04, ]
- [ 1.25622585E-01, -8.27998089E-04, 4.26289570E-04, ]
force_length_stats: {min: 1.25626037E-01, max: 1.25626037E-01, mean: 1.25626037E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.31275573
2 0.89924 0.32678337
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010862541443569
Compensation charge over fine fft grid = 0.010849956505944
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03759
Atom # 2
-0.03759
Augmentation waves occupancies Rhoij:
Atom # 1
1.07287
Atom # 2
1.07285
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 13.486E-14; max= 14.082E-14
reduced coordinates (array xred) for 2 atoms
-0.002837707479 -0.000317157686 0.001398256114
0.280882908449 -0.002209429481 0.002370825115
rms dE/dt= 3.6265E-01; max dE/dt= 6.2800E-01; dE/dt below (all hartree)
1 0.628000621856 -0.004114092693 0.002095805370
2 -0.628225224521 0.004165888195 -0.002167090327
cartesian coordinates (angstrom) at end:
1 -0.00750825061266 -0.00083916309400 0.00369962633530
2 0.74318416716756 -0.00584589862752 0.00627293308180
cartesian forces (hartree/bohr) at end:
1 -0.12562258463773 0.00082799808875 -0.00042628956964
2 0.12562258463773 -0.00082799808875 0.00042628956964
frms,max,avg= 7.2530226E-02 1.2562258E-01 2.246E-05 -5.180E-06 7.128E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.45977248561215 0.04257737004274 -0.02192068918815
2 6.45977248561215 -0.04257737004274 0.02192068918815
frms,max,avg= 3.7296539E+00 6.4597725E+00 1.155E-03 -2.663E-04 3.666E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43837 Average Vxc (hartree)= -0.26278
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43837 0.23093
--- !EnergyTerms
iteration_state : {dtset: 6, timimage: 3, image: 5, }
comment : Components of total free energy in Hartree
kinetic : 5.55449708960684E-01
hartree : 1.95579001310939E-01
xc : -5.73734418098858E-01
Ewald energy : -3.92183978846915E-01
psp_core : 6.17233244879084E-03
local_psp : -1.00973278179399E+00
spherical_terms : -6.35468670201609E-02
total_energy : -1.28199700303951E+00
total_energy_eV : -3.48849125570777E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 6, timimage: 3, image: 5, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.76744784381045E-01
Ewald energy : -3.92183978846915E-01
psp_core : 6.17233244879084E-03
xc_dc : -2.07876073972213E-02
spherical_terms : 1.54708845173904E-03
total_energy_dc : -1.28199694972465E+00
total_energy_dc_eV : -3.48849111063066E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.00290808E-03 sigma(3 2)= 5.02447035E-08
sigma(2 2)= 2.22878778E-03 sigma(3 1)= -5.91808205E-06
sigma(3 3)= 2.22882515E-03 sigma(2 1)= 1.14891437E-05
-Cartesian components of stress tensor (GPa) [Pressure= -5.3551E+01 GPa]
- sigma(1 1)= 2.95065696E+01 sigma(3 2)= 1.47824996E-03
- sigma(2 2)= 6.55731892E+01 sigma(3 1)= -1.74115956E-01
- sigma(3 3)= 6.55742889E+01 sigma(2 1)= 3.38022220E-01
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS) - CELL # 6/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 6, timimage: 3, image: 6, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2803648052845 -1.280E+00 1.392E-04 6.612E-05 6.224E-03 1.324E-01
ETOT 2 -1.2803819238304 -1.712E-05 6.313E-10 3.952E-05 1.513E-03 1.309E-01
ETOT 3 -1.2803818222924 1.015E-07 1.717E-08 1.004E-05 6.128E-05 1.310E-01
ETOT 4 -1.2803817997633 2.253E-08 1.638E-08 5.516E-08 1.100E-04 1.311E-01
ETOT 5 -1.2803818040992 -4.336E-09 1.287E-11 1.456E-08 1.597E-05 1.311E-01
ETOT 6 -1.2803818043339 -2.347E-10 2.359E-11 1.058E-09 2.984E-06 1.311E-01
ETOT 7 -1.2803818043337 1.859E-13 1.419E-12 6.938E-11 4.579E-07 1.311E-01
ETOT 8 -1.2803818043366 -2.901E-12 8.120E-14 7.065E-12 4.071E-07 1.311E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.40241930E-04 sigma(3 2)= -3.51409125E-08
sigma(2 2)= 2.22950485E-03 sigma(3 1)= 3.71344335E-06
sigma(3 3)= 2.22966602E-03 sigma(2 1)= 2.05360067E-05
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 4.071E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 6, timimage: 3, image: 6, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -2.901E-12, res2: 7.065E-12, residm: 8.120E-14, diffor: 4.071E-07, }
etotal : -1.28038180E+00
entropy : 0.00000000E+00
fermie : -4.39322185E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.40241930E-04, 2.05360067E-05, 3.71344335E-06, ]
- [ 2.05360067E-05, 2.22950485E-03, -3.51409125E-08, ]
- [ 3.71344335E-06, -3.51409125E-08, 2.22966602E-03, ]
pressure_GPa: -5.2952E+01
xred :
- [ -1.2718E-03, -1.3749E-03, 1.8975E-03, H]
- [ 2.7992E-01, -4.6153E-03, 1.3071E-03, H]
cartesian_forces: # hartree/bohr
- [ -1.31104633E-01, 1.49323662E-03, 2.71015633E-04, ]
- [ 1.31104633E-01, -1.49323662E-03, -2.71015633E-04, ]
force_length_stats: {min: 1.31113416E-01, max: 1.31113416E-01, mean: 1.31113416E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.31442677
2 0.89924 0.32922680
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010978712451177
Compensation charge over fine fft grid = 0.010965925436732
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03760
Atom # 2
-0.03760
Augmentation waves occupancies Rhoij:
Atom # 1
1.08434
Atom # 2
1.08432
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 78.379E-15; max= 81.198E-15
reduced coordinates (array xred) for 2 atoms
-0.001271796887 -0.001374949888 0.001897486268
0.279920563059 -0.004615285475 0.001307116492
rms dE/dt= 3.7849E-01; max dE/dt= 6.5542E-01; dE/dt below (all hartree)
1 0.655416035818 -0.007410918179 -0.001382286040
2 -0.655630292713 0.007521448033 0.001327870285
cartesian coordinates (angstrom) at end:
1 -0.00336502963351 -0.00363796071877 0.00502053243292
2 0.74063791093191 -0.01221151942154 0.00345848128249
cartesian forces (hartree/bohr) at end:
1 -0.13110463285310 0.00149323662125 0.00027101563253
2 0.13110463285310 -0.00149323662125 -0.00027101563253
frms,max,avg= 7.5698366E-02 1.3110463E-01 2.143E-05 -1.105E-05 5.442E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.74167071536553 0.07678530789883 0.01393618298191
2 6.74167071536553 -0.07678530789883 -0.01393618298191
frms,max,avg= 3.8925662E+00 6.7416707E+00 1.102E-03 -5.684E-04 2.798E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43932 Average Vxc (hartree)= -0.26249
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43932 0.22929
--- !EnergyTerms
iteration_state : {dtset: 6, timimage: 3, image: 6, }
comment : Components of total free energy in Hartree
kinetic : 5.61321398424383E-01
hartree : 1.98078795427031E-01
xc : -5.75093854458293E-01
Ewald energy : -3.86618245848456E-01
psp_core : 6.17233244879084E-03
local_psp : -1.02000044241464E+00
spherical_terms : -6.42431219027751E-02
total_energy : -1.28038313832396E+00
total_energy_eV : -3.48409970648046E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 6, timimage: 3, image: 6, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.78644370813009E-01
Ewald energy : -3.86618245848456E-01
psp_core : 6.17233244879084E-03
xc_dc : -2.28570439182089E-02
spherical_terms : 1.56552379428629E-03
total_energy_dc : -1.28038180433660E+00
total_energy_dc_eV : -3.48409607651626E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.40241930E-04 sigma(3 2)= -3.51409125E-08
sigma(2 2)= 2.22950485E-03 sigma(3 1)= 3.71344335E-06
sigma(3 3)= 2.22966602E-03 sigma(2 1)= 2.05360067E-05
-Cartesian components of stress tensor (GPa) [Pressure= -5.2952E+01 GPa]
- sigma(1 1)= 2.76628680E+01 sigma(3 2)= -1.03388117E-03
- sigma(2 2)= 6.55942862E+01 sigma(3 1)= 1.09253257E-01
- sigma(3 3)= 6.55990282E+01 sigma(2 1)= 6.04190076E-01
------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS):
Moving images of the cell...
At PIMD time step 3, the temperature is 574.09343 K
Energy:
Internal energy (PRIMITIVE estimator) = -1.264780270 Ha
Internal energy (VIRIAL estimator) = -1.279017428 Ha
Stress tensor from PRIMITIVE estimator (Ha/Bohr^3):
0.000906957 0.000006097 -0.000015985
0.000006097 0.002137680 0.000000042
-0.000015985 0.000000042 0.002137575
Pressure (primitive estimator) = -50.821971097 GPa
Center of mass, in cartes. coordinates :
0.7017218338 -0.0050939039 0.0083707584
Center of mass, in reduced coordinates :
0.1403443668 -0.0010187808 0.0016741517
Atomic positions:
xred
-0.0002537666 0.0006775996 0.0000724061
0.2820187077 -0.0017392682 0.0029121240
xred_2img
-0.0004413293 -0.0012808154 0.0004122230
0.2839003784 0.0015949222 0.0003905386
xred_3img
-0.0011911307 -0.0013671191 -0.0012110013
0.2846017603 -0.0001039165 0.0041755522
xred_4img
-0.0024356549 0.0004068401 -0.0004910267
0.2812394689 -0.0018967895 0.0068553202
xred_5img
-0.0028377075 -0.0003171577 0.0013982561
0.2808829084 -0.0022094295 0.0023708251
xred_6img
-0.0012717969 -0.0013749499 0.0018974863
0.2799205631 -0.0046152855 0.0013071165
Velocities:
vel
-0.0004754462 0.0003406497 0.0000339424
-0.0003725013 -0.0008691363 0.0014426071
vel_2img
0.0001122911 -0.0004684140 0.0004907952
0.0003244005 0.0012357252 -0.0015293636
vel_3img
0.0002026020 -0.0009272076 -0.0004549837
0.0015744872 0.0008666183 -0.0006811932
vel_4img
-0.0002083211 0.0002383950 -0.0007784402
0.0001223966 0.0000978095 0.0020917171
vel_5img
-0.0009963768 0.0003247204 -0.0000684304
0.0003871544 0.0009115739 0.0003732655
vel_6img
-0.0006551315 -0.0010202111 0.0009085387
-0.0008981991 -0.0014192522 -0.0008001236
================================================================================
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS) - TIME STEP 4
================================================================================
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS) - CELL # 1/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 6, timimage: 4, image: 1, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2813766660570 -1.281E+00 1.562E-04 4.304E-05 1.202E-03 1.292E-01
ETOT 2 -1.2813944841285 -1.782E-05 6.614E-10 2.165E-05 1.724E-03 1.275E-01
ETOT 3 -1.2813944903884 -6.260E-09 5.411E-09 7.545E-06 3.929E-05 1.276E-01
ETOT 4 -1.2813945176266 -2.724E-08 9.450E-09 4.296E-08 7.040E-05 1.276E-01
ETOT 5 -1.2813945215662 -3.940E-09 5.489E-12 7.949E-09 2.079E-05 1.277E-01
ETOT 6 -1.2813945216416 -7.541E-11 1.518E-11 2.725E-10 2.679E-06 1.277E-01
ETOT 7 -1.2813945216494 -7.755E-12 1.769E-13 4.156E-11 5.489E-07 1.277E-01
ETOT 8 -1.2813945216507 -1.320E-12 3.000E-14 6.223E-13 1.858E-07 1.277E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.79742832E-04 sigma(3 2)= 3.78196596E-07
sigma(2 2)= 2.22889651E-03 sigma(3 1)= -2.61615350E-05
sigma(3 3)= 2.22882235E-03 sigma(2 1)= 2.23580926E-05
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 1.858E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 6, timimage: 4, image: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -1.320E-12, res2: 6.223E-13, residm: 3.000E-14, diffor: 1.858E-07, }
etotal : -1.28139452E+00
entropy : 0.00000000E+00
fermie : -4.38727795E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.79742832E-04, 2.23580926E-05, -2.61615350E-05, ]
- [ 2.23580926E-05, 2.22889651E-03, 3.78196596E-07, ]
- [ -2.61615350E-05, 3.78196596E-07, 2.22882235E-03, ]
pressure_GPa: -5.3325E+01
xred :
- [ -9.0310E-04, 1.0195E-03, 1.0485E-04, H]
- [ 2.8182E-01, -2.6081E-03, 4.3458E-03, H]
cartesian_forces: # hartree/bohr
- [ -1.27650785E-01, 1.61781086E-03, -1.89179125E-03, ]
- [ 1.27650785E-01, -1.61781086E-03, 1.89179125E-03, ]
force_length_stats: {min: 1.27675053E-01, max: 1.27675053E-01, mean: 1.27675053E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.31216117
2 0.89924 0.32891193
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010906134442484
Compensation charge over fine fft grid = 0.010893859890481
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03759
Atom # 2
-0.03759
Augmentation waves occupancies Rhoij:
Atom # 1
1.07717
Atom # 2
1.07715
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 29.936E-15; max= 30.000E-15
reduced coordinates (array xred) for 2 atoms
-0.000903095860 0.001019487104 0.000104854322
0.281819052022 -0.002608075574 0.004345799948
rms dE/dt= 3.6857E-01; max dE/dt= 6.3811E-01; dE/dt below (all hartree)
1 0.638113387872 -0.008068152870 0.009413340666
2 -0.638394461602 0.008109955697 -0.009504571859
cartesian coordinates (angstrom) at end:
1 -0.00238948873161 0.00269744669951 0.00027743258806
2 0.74566109638222 -0.00690067075979 0.01149849142683
cartesian forces (hartree/bohr) at end:
1 -0.12765078494744 0.00161781085666 -0.00189179125251
2 0.12765078494744 -0.00161781085666 0.00189179125251
frms,max,avg= 7.3713226E-02 1.2765078E-01 2.811E-05 -4.180E-06 9.123E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.56406673010436 0.08319117210415 -0.09727980933332
2 6.56406673010436 -0.08319117210415 0.09727980933332
frms,max,avg= 3.7904862E+00 6.5640667E+00 1.445E-03 -2.150E-04 4.691E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43873 Average Vxc (hartree)= -0.26267
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43873 0.23031
--- !EnergyTerms
iteration_state : {dtset: 6, timimage: 4, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 5.57656280992470E-01
hartree : 1.96517381938551E-01
xc : -5.74244854608081E-01
Ewald energy : -3.90100875502429E-01
psp_core : 6.17233244879084E-03
local_psp : -1.01358654157707E+00
spherical_terms : -6.38081126372672E-02
total_energy : -1.28139438894504E+00
total_energy_eV : -3.48685145936336E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 6, timimage: 4, image: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.77455590259177E-01
Ewald energy : -3.90100875502429E-01
psp_core : 6.17233244879084E-03
xc_dc : -2.15643957330310E-02
spherical_terms : 1.55400739517547E-03
total_energy_dc : -1.28139452165067E+00
total_energy_dc_eV : -3.48685182047375E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.79742832E-04 sigma(3 2)= 3.78196596E-07
sigma(2 2)= 2.22889651E-03 sigma(3 1)= -2.61615350E-05
sigma(3 3)= 2.22882235E-03 sigma(2 1)= 2.23580926E-05
-Cartesian components of stress tensor (GPa) [Pressure= -5.3325E+01 GPa]
- sigma(1 1)= 2.88250244E+01 sigma(3 2)= 1.11269261E-02
- sigma(2 2)= 6.55763882E+01 sigma(3 1)= -7.69698803E-01
- sigma(3 3)= 6.55742063E+01 sigma(2 1)= 6.57797683E-01
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS) - CELL # 2/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 6, timimage: 4, image: 2, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2835344109908 -1.284E+00 2.353E-04 1.208E-04 4.218E-03 1.221E-01
ETOT 2 -1.2835539015585 -1.949E-05 1.233E-09 1.722E-05 1.832E-03 1.203E-01
ETOT 3 -1.2835540133116 -1.118E-07 2.844E-09 4.346E-06 4.091E-05 1.203E-01
ETOT 4 -1.2835540783368 -6.503E-08 1.872E-09 6.746E-08 4.594E-05 1.203E-01
ETOT 5 -1.2835540819801 -3.643E-09 3.639E-11 1.541E-09 5.169E-06 1.203E-01
ETOT 6 -1.2835540820948 -1.147E-10 1.045E-12 1.397E-10 1.370E-06 1.203E-01
ETOT 7 -1.2835540821088 -1.403E-11 1.206E-14 1.116E-11 2.365E-07 1.203E-01
ETOT 8 -1.2835540821093 -5.103E-13 9.198E-15 2.337E-13 5.001E-08 1.203E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.06454511E-03 sigma(3 2)= 6.50558648E-10
sigma(2 2)= 2.22781096E-03 sigma(3 1)= 6.75321076E-08
sigma(3 3)= 2.22807070E-03 sigma(2 1)= -2.48191865E-05
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 5.001E-08 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 6, timimage: 4, image: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -5.103E-13, res2: 2.337E-13, residm: 9.198E-15, diffor: 5.001E-08, }
etotal : -1.28355408E+00
entropy : 0.00000000E+00
fermie : -4.37426822E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.06454511E-03, -2.48191865E-05, 6.75321076E-08, ]
- [ -2.48191865E-05, 2.22781096E-03, 6.50558648E-10, ]
- [ 6.75321076E-08, 6.50558648E-10, 2.22807070E-03, ]
pressure_GPa: -5.4139E+01
xred :
- [ -1.3969E-03, -1.9118E-03, 6.1211E-04, H]
- [ 2.8483E-01, 2.3577E-03, 5.9889E-04, H]
cartesian_forces: # hartree/bohr
- [ -1.20342553E-01, -1.77194956E-03, 4.99922391E-06, ]
- [ 1.20342553E-01, 1.77194956E-03, -4.99922391E-06, ]
force_length_stats: {min: 1.20355598E-01, max: 1.20355598E-01, mean: 1.20355598E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.30832475
2 0.89924 0.33071550
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010748061609331
Compensation charge over fine fft grid = 0.010736423965077
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03758
Atom # 2
-0.03757
Augmentation waves occupancies Rhoij:
Atom # 1
1.06156
Atom # 2
1.06154
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 89.350E-16; max= 91.981E-16
reduced coordinates (array xred) for 2 atoms
-0.001396921655 -0.001911818960 0.000612113817
0.284831506691 0.002357653944 0.000598889340
rms dE/dt= 3.4744E-01; max dE/dt= 6.0152E-01; dE/dt below (all hartree)
1 0.601522824844 0.008846979770 -0.000036094842
2 -0.601902704253 -0.008872515833 0.000013897397
cartesian coordinates (angstrom) at end:
1 -0.00369609551050 -0.00505845510170 0.00161958340547
2 0.75363170814585 0.00623808366514 0.00158459294678
cartesian forces (hartree/bohr) at end:
1 -0.12034255290979 -0.00177194956038 0.00000499922391
2 0.12034255290979 0.00177194956038 -0.00000499922391
frms,max,avg= 6.9487337E-02 1.2034255E-01 3.799E-05 2.554E-06 2.220E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.18826236044063 -0.09111730226719 0.00025707040794
2 6.18826236044063 0.09111730226719 -0.00025707040794
frms,max,avg= 3.5731822E+00 6.1882624E+00 1.953E-03 1.313E-04 1.141E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43743 Average Vxc (hartree)= -0.26307
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43743 0.23258
--- !EnergyTerms
iteration_state : {dtset: 6, timimage: 4, image: 2, }
comment : Components of total free energy in Hartree
kinetic : 5.49625167702666E-01
hartree : 1.93099092019911E-01
xc : -5.72383169575330E-01
Ewald energy : -3.97666247741205E-01
psp_core : 6.17233244879084E-03
local_psp : -9.99540345811382E-01
spherical_terms : -6.28609408683158E-02
total_energy : -1.28355411182486E+00
total_energy_eV : -3.49272836419478E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 6, timimage: 4, image: 2, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.74853643323404E-01
Ewald energy : -3.97666247741205E-01
psp_core : 6.17233244879084E-03
xc_dc : -1.87354360396791E-02
spherical_terms : 1.52891254619344E-03
total_energy_dc : -1.28355408210930E+00
total_energy_dc_eV : -3.49272828333462E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.06454511E-03 sigma(3 2)= 6.50558648E-10
sigma(2 2)= 2.22781096E-03 sigma(3 1)= 6.75321076E-08
sigma(3 3)= 2.22807070E-03 sigma(2 1)= -2.48191865E-05
-Cartesian components of stress tensor (GPa) [Pressure= -5.4139E+01 GPa]
- sigma(1 1)= 3.13199932E+01 sigma(3 2)= 1.91400930E-05
- sigma(2 2)= 6.55444503E+01 sigma(3 1)= 1.98686287E-03
- sigma(3 3)= 6.55520920E+01 sigma(2 1)= -7.30205553E-01
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS) - CELL # 3/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 6, timimage: 4, image: 3, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2850003601034 -1.285E+00 2.319E-04 1.908E-04 7.860E-03 1.170E-01
ETOT 2 -1.2850209819960 -2.062E-05 1.445E-09 1.948E-05 1.791E-03 1.153E-01
ETOT 3 -1.2850214128103 -4.308E-07 1.973E-09 3.838E-06 4.636E-05 1.153E-01
ETOT 4 -1.2850215400986 -1.273E-07 6.723E-10 7.654E-08 3.892E-05 1.153E-01
ETOT 5 -1.2850215453760 -5.277E-09 3.932E-11 2.026E-09 9.339E-07 1.153E-01
ETOT 6 -1.2850215455957 -2.198E-10 6.755E-13 1.734E-10 1.020E-06 1.153E-01
ETOT 7 -1.2850215456158 -2.008E-11 2.096E-14 7.345E-12 1.566E-07 1.153E-01
ETOT 8 -1.2850215456165 -6.530E-13 2.181E-15 4.438E-13 3.983E-08 1.153E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.12447960E-03 sigma(3 2)= -3.20497538E-07
sigma(2 2)= 2.22737893E-03 sigma(3 1)= -4.44827678E-05
sigma(3 3)= 2.22657898E-03 sigma(2 1)= -1.04751561E-05
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 3.983E-08 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 6, timimage: 4, image: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -6.530E-13, res2: 4.438E-13, residm: 2.181E-15, diffor: 3.983E-08, }
etotal : -1.28502155E+00
entropy : 0.00000000E+00
fermie : -4.36504354E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.12447960E-03, -1.04751561E-05, -4.44827678E-05, ]
- [ -1.04751561E-05, 2.22737893E-03, -3.20497538E-07, ]
- [ -4.44827678E-05, -3.20497538E-07, 2.22657898E-03, ]
pressure_GPa: -5.4708E+01
xred :
- [ -2.6496E-03, -2.0337E-03, -1.8253E-03, H]
- [ 2.8599E-01, -1.5135E-04, 6.1553E-03, H]
cartesian_forces: # hartree/bohr
- [ -1.15337324E-01, -7.41218126E-04, -3.14468612E-03, ]
- [ 1.15337324E-01, 7.41218126E-04, 3.14468612E-03, ]
force_length_stats: {min: 1.15382567E-01, max: 1.15382567E-01, mean: 1.15382567E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.30645106
2 0.89924 0.31592418
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010637655200525
Compensation charge over fine fft grid = 0.010626979203926
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03756
Atom # 2
-0.03756
Augmentation waves occupancies Rhoij:
Atom # 1
1.05065
Atom # 2
1.05064
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 19.794E-16; max= 21.811E-16
reduced coordinates (array xred) for 2 atoms
-0.002649615555 -0.002033673256 -0.001825304754
0.285985525168 -0.000151354257 0.006155330441
rms dE/dt= 3.3308E-01; max dE/dt= 5.7651E-01; dE/dt below (all hartree)
1 0.576510211540 0.003721900211 0.015684705967
2 -0.576863024521 -0.003690281049 -0.015762155232
cartesian coordinates (angstrom) at end:
1 -0.00701058081693 -0.00538086768386 -0.00482954837205
2 0.75668510952773 -0.00040046611603 0.01628630290489
cartesian forces (hartree/bohr) at end:
1 -0.11533732360615 -0.00074121812599 -0.00314468611988
2 0.11533732360615 0.00074121812599 0.00314468611988
frms,max,avg= 6.6616156E-02 1.1533732E-01 3.528E-05 -3.162E-06 7.745E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -5.93088314289737 -0.03811496531392 -0.16170624837636
2 5.93088314289737 0.03811496531392 0.16170624837636
frms,max,avg= 3.4255402E+00 5.9308831E+00 1.814E-03 -1.626E-04 3.983E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43650 Average Vxc (hartree)= -0.26336
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43650 0.23421
--- !EnergyTerms
iteration_state : {dtset: 6, timimage: 4, image: 3, }
comment : Components of total free energy in Hartree
kinetic : 5.43971695196271E-01
hartree : 1.90689078143308E-01
xc : -5.71068324277567E-01
Ewald energy : -4.02954941006675E-01
psp_core : 6.17233244879084E-03
local_psp : -9.89631835523600E-01
spherical_terms : -6.21996047708839E-02
total_energy : -1.28502159979036E+00
total_energy_eV : -3.49672160202867E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 6, timimage: 4, image: 3, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.73008707245961E-01
Ewald energy : -4.02954941006675E-01
psp_core : 6.17233244879084E-03
xc_dc : -1.67416054255373E-02
spherical_terms : 1.51137561290682E-03
total_energy_dc : -1.28502154561648E+00
total_energy_dc_eV : -3.49672145461404E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.12447960E-03 sigma(3 2)= -3.20497538E-07
sigma(2 2)= 2.22737893E-03 sigma(3 1)= -4.44827678E-05
sigma(3 3)= 2.22657898E-03 sigma(2 1)= -1.04751561E-05
-Cartesian components of stress tensor (GPa) [Pressure= -5.4708E+01 GPa]
- sigma(1 1)= 3.30833265E+01 sigma(3 2)= -9.42936153E-03
- sigma(2 2)= 6.55317395E+01 sigma(3 1)= -1.30872799E+00
- sigma(3 3)= 6.55082043E+01 sigma(2 1)= -3.08189679E-01
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS) - CELL # 4/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 6, timimage: 4, image: 4, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2832717017164 -1.283E+00 1.641E-04 1.451E-04 4.479E-03 1.227E-01
ETOT 2 -1.2832937922445 -2.209E-05 8.177E-10 2.614E-05 1.730E-03 1.210E-01
ETOT 3 -1.2832943871944 -5.949E-07 6.393E-09 4.791E-06 5.726E-05 1.211E-01
ETOT 4 -1.2832945480061 -1.608E-07 2.454E-09 7.273E-08 5.364E-05 1.211E-01
ETOT 5 -1.2832945527939 -4.788E-09 3.812E-11 4.418E-09 6.846E-06 1.211E-01
ETOT 6 -1.2832945531009 -3.070E-10 4.861E-12 2.485E-10 2.267E-06 1.211E-01
ETOT 7 -1.2832945531196 -1.866E-11 6.567E-14 4.417E-11 3.762E-07 1.211E-01
ETOT 8 -1.2832945531224 -2.795E-12 4.248E-14 2.211E-12 1.756E-07 1.211E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.05632134E-03 sigma(3 2)= 8.72781898E-07
sigma(2 2)= 2.22790287E-03 sigma(3 1)= -6.36727894E-05
sigma(3 3)= 2.22636602E-03 sigma(2 1)= 2.02060062E-05
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 1.756E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 6, timimage: 4, image: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -2.795E-12, res2: 2.211E-12, residm: 4.248E-14, diffor: 1.756E-07, }
etotal : -1.28329455E+00
entropy : 0.00000000E+00
fermie : -4.37574060E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.05632134E-03, 2.02060062E-05, -6.36727894E-05, ]
- [ 2.02060062E-05, 2.22790287E-03, 8.72781898E-07, ]
- [ -6.36727894E-05, 8.72781898E-07, 2.22636602E-03, ]
pressure_GPa: -5.4042E+01
xred :
- [ -4.5613E-03, 6.2199E-04, -7.4515E-04, H]
- [ 2.8105E-01, -2.8299E-03, 1.0128E-02, H]
cartesian_forces: # hartree/bohr
- [ -1.21126787E-01, 1.44336366E-03, -4.54918125E-03, ]
- [ 1.21126787E-01, -1.44336366E-03, 4.54918125E-03, ]
force_length_stats: {min: 1.21220777E-01, max: 1.21220777E-01, mean: 1.21220777E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.31175161
2 0.89924 0.31875540
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010767031587510
Compensation charge over fine fft grid = 0.010755790134982
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03758
Atom # 2
-0.03758
Augmentation waves occupancies Rhoij:
Atom # 1
1.06343
Atom # 2
1.06342
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 40.132E-15; max= 42.479E-15
reduced coordinates (array xred) for 2 atoms
-0.004561254103 0.000621989766 -0.000745146620
0.281045044204 -0.002829910712 0.010128457055
rms dE/dt= 3.4993E-01; max dE/dt= 6.0552E-01; dE/dt below (all hartree)
1 0.605519592217 -0.007199844494 0.022665508815
2 -0.605748273706 0.007233792062 -0.022826303652
cartesian coordinates (angstrom) at end:
1 -0.01206855856820 0.00164571404141 -0.00197157304245
2 0.74361315989970 -0.00748762125687 0.02679874315717
cartesian forces (hartree/bohr) at end:
1 -0.12112678659238 0.00144336365564 -0.00454918124674
2 0.12112678659238 -0.00144336365564 0.00454918124674
frms,max,avg= 6.9986848E-02 1.2112679E-01 2.287E-05 -3.395E-06 1.608E-05 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.22858927442428 0.07422073710980 -0.23392828554271
2 6.22858927442428 -0.07422073710980 0.23392828554271
frms,max,avg= 3.5988681E+00 6.2285893E+00 1.176E-03 -1.746E-04 8.268E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43757 Average Vxc (hartree)= -0.26303
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43757 0.23230
--- !EnergyTerms
iteration_state : {dtset: 6, timimage: 4, image: 4, }
comment : Components of total free energy in Hartree
kinetic : 5.50584900515891E-01
hartree : 1.93501703496530E-01
xc : -5.72603217318039E-01
Ewald energy : -3.96782326593942E-01
psp_core : 6.17233244879084E-03
local_psp : -1.00119388782605E+00
spherical_terms : -6.29745895162776E-02
total_energy : -1.28329508479310E+00
total_energy_eV : -3.49202351579563E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 6, timimage: 4, image: 4, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.75148119438458E-01
Ewald energy : -3.96782326593942E-01
psp_core : 6.17233244879084E-03
xc_dc : -1.90683645232042E-02
spherical_terms : 1.53192498446350E-03
total_energy_dc : -1.28329455312235E+00
total_energy_dc_eV : -3.49202206904595E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.05632134E-03 sigma(3 2)= 8.72781898E-07
sigma(2 2)= 2.22790287E-03 sigma(3 1)= -6.36727894E-05
sigma(3 3)= 2.22636602E-03 sigma(2 1)= 2.02060062E-05
-Cartesian components of stress tensor (GPa) [Pressure= -5.4042E+01 GPa]
- sigma(1 1)= 3.10780416E+01 sigma(3 2)= 2.56781256E-02
- sigma(2 2)= 6.55471543E+01 sigma(3 1)= -1.87331783E+00
- sigma(3 3)= 6.55019388E+01 sigma(2 1)= 5.94481127E-01
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS) - CELL # 5/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 6, timimage: 4, image: 5, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2831396185937 -1.283E+00 1.566E-04 1.048E-04 3.881E-03 1.233E-01
ETOT 2 -1.2831583357862 -1.872E-05 7.379E-10 1.927E-05 1.722E-03 1.216E-01
ETOT 3 -1.2831586156196 -2.798E-07 4.489E-09 4.293E-06 4.900E-05 1.216E-01
ETOT 4 -1.2831587163928 -1.008E-07 2.504E-09 6.208E-08 5.211E-05 1.217E-01
ETOT 5 -1.2831587205195 -4.127E-09 2.271E-11 3.581E-09 7.276E-06 1.217E-01
ETOT 6 -1.2831587207463 -2.268E-10 4.042E-12 1.638E-10 1.976E-06 1.217E-01
ETOT 7 -1.2831587207603 -1.402E-11 2.658E-14 2.888E-11 3.526E-07 1.217E-01
ETOT 8 -1.2831587207618 -1.520E-12 3.059E-14 9.410E-13 1.171E-07 1.217E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.04893757E-03 sigma(3 2)= 1.08706075E-07
sigma(2 2)= 2.22817070E-03 sigma(3 1)= -8.56841529E-06
sigma(3 3)= 2.22825007E-03 sigma(2 1)= 1.66597435E-05
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 1.171E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 6, timimage: 4, image: 5, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -1.520E-12, res2: 9.410E-13, residm: 3.059E-14, diffor: 1.171E-07, }
etotal : -1.28315872E+00
entropy : 0.00000000E+00
fermie : -4.37669628E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.04893757E-03, 1.66597435E-05, -8.56841529E-06, ]
- [ 1.66597435E-05, 2.22817070E-03, 1.08706075E-07, ]
- [ -8.56841529E-06, 1.08706075E-07, 2.22825007E-03, ]
pressure_GPa: -5.3991E+01
xred :
- [ -5.1204E-03, -4.6277E-04, 2.0861E-03, H]
- [ 2.8047E-01, -3.2946E-03, 3.5402E-03, H]
cartesian_forces: # hartree/bohr
- [ -1.21676652E-01, 1.19137819E-03, -6.12497402E-04, ]
- [ 1.21676652E-01, -1.19137819E-03, 6.12497402E-04, ]
force_length_stats: {min: 1.21684026E-01, max: 1.21684026E-01, mean: 1.21684026E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.31247746
2 0.89924 0.32391803
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010777330250218
Compensation charge over fine fft grid = 0.010765045978674
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03758
Atom # 2
-0.03758
Augmentation waves occupancies Rhoij:
Atom # 1
1.06445
Atom # 2
1.06444
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 30.564E-15; max= 30.589E-15
reduced coordinates (array xred) for 2 atoms
-0.005120412300 -0.000462774066 0.002086104329
0.280470037531 -0.003294632101 0.003540198732
rms dE/dt= 3.5127E-01; max dE/dt= 6.0829E-01; dE/dt below (all hartree)
1 0.608287563908 -0.005921627364 0.003012634074
2 -0.608478954267 0.005992154528 -0.003112339943
cartesian coordinates (angstrom) at end:
1 -0.01354802743765 -0.00122444744206 0.00551959432863
2 0.74209175776951 -0.00871722109390 0.00936696241329
cartesian forces (hartree/bohr) at end:
1 -0.12167665181751 0.00119137818925 -0.00061249740172
2 0.12167665181751 -0.00119137818925 0.00061249740172
frms,max,avg= 7.0254305E-02 1.2167665E-01 1.914E-05 -7.053E-06 9.971E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.25686447877807 0.06126312453371 -0.03149588009607
2 6.25686447877807 -0.06126312453371 0.03149588009607
frms,max,avg= 3.6126213E+00 6.2568645E+00 9.842E-04 -3.627E-04 5.127E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43767 Average Vxc (hartree)= -0.26300
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43767 0.23216
--- !EnergyTerms
iteration_state : {dtset: 6, timimage: 4, image: 5, }
comment : Components of total free energy in Hartree
kinetic : 5.51117913898961E-01
hartree : 1.93734329279013E-01
xc : -5.72729886004157E-01
Ewald energy : -3.96264433517365E-01
psp_core : 6.17233244879084E-03
local_psp : -1.00215295295104E+00
spherical_terms : -6.30362907612500E-02
total_energy : -1.28315898760704E+00
total_energy_eV : -3.49165317651842E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 6, timimage: 4, image: 5, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.75339256608926E-01
Ewald energy : -3.96264433517365E-01
psp_core : 6.17233244879084E-03
xc_dc : -1.92609234042600E-02
spherical_terms : 1.53356031993757E-03
total_energy_dc : -1.28315872076182E+00
total_energy_dc_eV : -3.49165245039565E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.04893757E-03 sigma(3 2)= 1.08706075E-07
sigma(2 2)= 2.22817070E-03 sigma(3 1)= -8.56841529E-06
sigma(3 3)= 2.22825007E-03 sigma(2 1)= 1.66597435E-05
-Cartesian components of stress tensor (GPa) [Pressure= -5.3991E+01 GPa]
- sigma(1 1)= 3.08608035E+01 sigma(3 2)= 3.19824261E-03
- sigma(2 2)= 6.55550341E+01 sigma(3 1)= -2.52091439E-01
- sigma(3 3)= 6.55573693E+01 sigma(2 1)= 4.90146493E-01
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS) - CELL # 6/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 6, timimage: 4, image: 6, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2806121215525 -1.281E+00 1.244E-04 4.780E-05 1.892E-03 1.316E-01
ETOT 2 -1.2806290925304 -1.697E-05 4.928E-10 2.831E-05 1.534E-03 1.301E-01
ETOT 3 -1.2806291956519 -1.031E-07 8.135E-09 9.083E-06 4.797E-05 1.301E-01
ETOT 4 -1.2806292490448 -5.339E-08 1.310E-08 5.155E-08 8.391E-05 1.302E-01
ETOT 5 -1.2806292542570 -5.212E-09 6.981E-12 1.723E-08 2.620E-05 1.303E-01
ETOT 6 -1.2806292544679 -2.109E-10 3.633E-11 1.196E-09 3.535E-06 1.303E-01
ETOT 7 -1.2806292544658 2.046E-12 1.277E-12 1.248E-10 5.457E-07 1.303E-01
ETOT 8 -1.2806292544679 -2.102E-12 1.254E-13 1.313E-12 3.049E-07 1.303E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.50090774E-04 sigma(3 2)= -7.95797063E-08
sigma(2 2)= 2.22913253E-03 sigma(3 1)= 5.58805199E-06
sigma(3 3)= 2.22950218E-03 sigma(2 1)= 3.04777453E-05
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 3.049E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 6, timimage: 4, image: 6, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -2.102E-12, res2: 1.313E-12, residm: 1.254E-13, diffor: 3.049E-07, }
etotal : -1.28062925E+00
entropy : 0.00000000E+00
fermie : -4.39177203E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.50090774E-04, 3.04777453E-05, 5.58805199E-06, ]
- [ 3.04777453E-05, 2.22913253E-03, -7.95797063E-08, ]
- [ 5.58805199E-06, -7.95797063E-08, 2.22950218E-03, ]
pressure_GPa: -5.3043E+01
xred :
- [ -2.6492E-03, -2.0492E-03, 2.8358E-03, H]
- [ 2.7890E-01, -6.8909E-03, 1.9422E-03, H]
cartesian_forces: # hartree/bohr
- [ -1.30250334E-01, 2.21285958E-03, 4.07730491E-04, ]
- [ 1.30250334E-01, -2.21285958E-03, -4.07730491E-04, ]
force_length_stats: {min: 1.30269768E-01, max: 1.30269768E-01, mean: 1.30269768E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.31519527
2 0.89924 0.32770560
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010961031949918
Compensation charge over fine fft grid = 0.010948479252956
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03760
Atom # 2
-0.03760
Augmentation waves occupancies Rhoij:
Atom # 1
1.08259
Atom # 2
1.08258
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 12.355E-14; max= 12.544E-14
reduced coordinates (array xred) for 2 atoms
-0.002649152018 -0.002049242566 0.002835817495
0.278898398071 -0.006890934642 0.001942247091
rms dE/dt= 3.7606E-01; max dE/dt= 6.5116E-01; dE/dt below (all hartree)
1 0.651160828919 -0.010985674386 -0.002075794622
2 -0.651342510706 0.011142921379 0.002001510288
cartesian coordinates (angstrom) at end:
1 -0.00700935434936 -0.00542206230340 0.00750324993030
2 0.73793337885782 -0.01823262779196 0.00513896447015
cartesian forces (hartree/bohr) at end:
1 -0.13025033396244 0.00221285957646 0.00040773049104
2 0.13025033396244 -0.00221285957646 -0.00040773049104
frms,max,avg= 7.5211286E-02 1.3025033E-01 1.817E-05 -1.572E-05 7.428E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.69774090382519 0.11378980497644 0.02096634307567
2 6.69774090382519 -0.11378980497644 -0.02096634307567
frms,max,avg= 3.8675195E+00 6.6977409E+00 9.342E-04 -8.086E-04 3.820E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43918 Average Vxc (hartree)= -0.26253
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43918 0.22954
--- !EnergyTerms
iteration_state : {dtset: 6, timimage: 4, image: 6, }
comment : Components of total free energy in Hartree
kinetic : 5.60430583251268E-01
hartree : 1.97698483049628E-01
xc : -5.74887218864870E-01
Ewald energy : -3.87467755015574E-01
psp_core : 6.17233244879084E-03
local_psp : -1.01843857111583E+00
spherical_terms : -6.41371436254879E-02
total_energy : -1.28062928987208E+00
total_energy_eV : -3.48476951890683E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 6, timimage: 4, image: 6, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.78354406066149E-01
Ewald energy : -3.87467755015574E-01
psp_core : 6.17233244879084E-03
xc_dc : -2.25421445025308E-02
spherical_terms : 1.56271866752186E-03
total_energy_dc : -1.28062925446794E+00
total_energy_dc_eV : -3.48476942256728E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.50090774E-04 sigma(3 2)= -7.95797063E-08
sigma(2 2)= 2.22913253E-03 sigma(3 1)= 5.58805199E-06
sigma(3 3)= 2.22950218E-03 sigma(2 1)= 3.04777453E-05
-Cartesian components of stress tensor (GPa) [Pressure= -5.3043E+01 GPa]
- sigma(1 1)= 2.79526309E+01 sigma(3 2)= -2.34131540E-03
- sigma(2 2)= 6.55833322E+01 sigma(3 1)= 1.64406138E-01
- sigma(3 3)= 6.55942076E+01 sigma(2 1)= 8.96686073E-01
------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS):
Moving images of the cell...
At PIMD time step 4, the temperature is 561.06950 K
Energy:
Internal energy (PRIMITIVE estimator) = -1.265777750 Ha
Internal energy (VIRIAL estimator) = -1.279994039 Ha
Stress tensor from PRIMITIVE estimator (Ha/Bohr^3):
0.000946269 0.000009151 -0.000022901
0.000009151 0.002137205 0.000000091
-0.000022901 0.000000091 0.002136996
Pressure (primitive estimator) = -51.197170042 GPa
Center of mass, in cartes. coordinates :
0.6982371301 -0.0075972022 0.0124080672
Center of mass, in reduced coordinates :
0.1396474260 -0.0015194404 0.0024816134
Atomic positions:
xred
-0.0009030959 0.0010194871 0.0001048543
0.2818190520 -0.0026080756 0.0043457999
xred_2img
-0.0013969217 -0.0019118190 0.0006121138
0.2848315067 0.0023576539 0.0005988893
xred_3img
-0.0026496156 -0.0020336733 -0.0018253048
0.2859855252 -0.0001513543 0.0061553304
xred_4img
-0.0045612541 0.0006219898 -0.0007451466
0.2810450442 -0.0028299107 0.0101284571
xred_5img
-0.0051204123 -0.0004627741 0.0020861043
0.2804700375 -0.0032946321 0.0035401987
xred_6img
-0.0026491520 -0.0020492426 0.0028358175
0.2788983981 -0.0068909346 0.0019422471
Velocities:
vel
-0.0008195036 0.0003437509 0.0000303201
-0.0000313729 -0.0008683085 0.0014205450
vel_2img
0.0000848211 -0.0004690444 0.0004908526
0.0003535563 0.0011996193 -0.0014555911
vel_3img
0.0001486846 -0.0009191202 -0.0004567568
0.0015725331 0.0008607129 -0.0006787661
vel_4img
-0.0002929865 0.0002396385 -0.0007775618
0.0002066677 0.0000982453 0.0019648112
vel_5img
-0.0011010210 0.0003265177 -0.0000705663
0.0005008983 0.0009053832 0.0003763824
vel_6img
-0.0007989186 -0.0010102347 0.0009019917
-0.0007486132 -0.0013888877 -0.0007962454
================================================================================
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS) - TIME STEP 5
================================================================================
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS) - CELL # 1/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 6, timimage: 5, image: 1, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2821147520449 -1.282E+00 1.518E-04 6.829E-05 1.942E-03 1.268E-01
ETOT 2 -1.2821325236184 -1.777E-05 6.392E-10 1.785E-05 1.752E-03 1.250E-01
ETOT 3 -1.2821326295869 -1.060E-07 4.745E-09 5.066E-06 4.170E-05 1.251E-01
ETOT 4 -1.2821326985296 -6.894E-08 4.736E-09 4.772E-08 5.878E-05 1.251E-01
ETOT 5 -1.2821327017371 -3.208E-09 2.190E-11 3.434E-09 1.267E-05 1.251E-01
ETOT 6 -1.2821327018498 -1.127E-10 4.467E-12 1.297E-10 2.164E-06 1.251E-01
ETOT 7 -1.2821327018616 -1.183E-11 1.769E-14 1.992E-11 4.556E-07 1.251E-01
ETOT 8 -1.2821327018628 -1.140E-12 1.114E-14 4.353E-13 4.482E-08 1.251E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.00904972E-03 sigma(3 2)= 6.54731416E-07
sigma(2 2)= 2.22834864E-03 sigma(3 1)= -3.39953320E-05
sigma(3 3)= 2.22822381E-03 sigma(2 1)= 2.92591278E-05
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 4.482E-08 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 6, timimage: 5, image: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -1.140E-12, res2: 4.353E-13, residm: 1.114E-14, diffor: 4.482E-08, }
etotal : -1.28213270E+00
entropy : 0.00000000E+00
fermie : -4.38286166E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.00904972E-03, 2.92591278E-05, -3.39953320E-05, ]
- [ 2.92591278E-05, 2.22834864E-03, 6.54731416E-07, ]
- [ -3.39953320E-05, 6.54731416E-07, 2.22822381E-03, ]
pressure_GPa: -5.3601E+01
xred :
- [ -1.8928E-03, 1.3651E-03, 1.3305E-04, H]
- [ 2.8196E-01, -3.4759E-03, 5.7532E-03, H]
cartesian_forces: # hartree/bohr
- [ -1.25126090E-01, 2.10682624E-03, -2.44653494E-03, ]
- [ 1.25126090E-01, -2.10682624E-03, 2.44653494E-03, ]
force_length_stats: {min: 1.25167738E-01, max: 1.25167738E-01, mean: 1.25167738E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.31163416
2 0.89924 0.32746593
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010852570563132
Compensation charge over fine fft grid = 0.010840677932598
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03759
Atom # 2
-0.03759
Augmentation waves occupancies Rhoij:
Atom # 1
1.07188
Atom # 2
1.07187
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 10.278E-15; max= 11.138E-15
reduced coordinates (array xred) for 2 atoms
-0.001892773852 0.001365101413 0.000133046260
0.281955961889 -0.003475885178 0.005753214001
rms dE/dt= 3.6133E-01; max dE/dt= 6.2549E-01; dE/dt below (all hartree)
1 0.625488008401 -0.010509227076 0.012175405856
2 -0.625772887001 0.010559035307 -0.012289943502
cartesian coordinates (angstrom) at end:
1 -0.00500806391871 0.00361190277558 0.00035202524223
2 0.74602334428746 -0.00919679608025 0.01522234862633
cartesian forces (hartree/bohr) at end:
1 -0.12512608954024 0.00210682623832 -0.00244653493584
2 0.12512608954024 -0.00210682623832 0.00244653493584
frms,max,avg= 7.2265627E-02 1.2512609E-01 2.849E-05 -4.981E-06 1.145E-05 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.43424168333435 0.10833735196212 -0.12580587407251
2 6.43424168333435 -0.10833735196212 0.12580587407251
frms,max,avg= 3.7160476E+00 6.4342417E+00 1.465E-03 -2.561E-04 5.890E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43829 Average Vxc (hartree)= -0.26281
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43829 0.23107
--- !EnergyTerms
iteration_state : {dtset: 6, timimage: 5, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 5.54940701275834E-01
hartree : 1.95360098512032E-01
xc : -5.73615170919995E-01
Ewald energy : -3.92671766596689E-01
psp_core : 6.17233244879084E-03
local_psp : -1.00883163170775E+00
spherical_terms : -6.34871170843561E-02
total_energy : -1.28213255407214E+00
total_energy_eV : -3.48886010882591E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 6, timimage: 5, image: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.76572332151873E-01
Ewald energy : -3.92671766596689E-01
psp_core : 6.17233244879084E-03
xc_dc : -2.06064412859235E-02
spherical_terms : 1.54550572293438E-03
total_energy_dc : -1.28213270186276E+00
total_energy_dc_eV : -3.48886051098465E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.00904972E-03 sigma(3 2)= 6.54731416E-07
sigma(2 2)= 2.22834864E-03 sigma(3 1)= -3.39953320E-05
sigma(3 3)= 2.22822381E-03 sigma(2 1)= 2.92591278E-05
-Cartesian components of stress tensor (GPa) [Pressure= -5.3601E+01 GPa]
- sigma(1 1)= 2.96872626E+01 sigma(3 2)= 1.92628601E-02
- sigma(2 2)= 6.55602694E+01 sigma(3 1)= -1.00017703E+00
- sigma(3 3)= 6.55565968E+01 sigma(2 1)= 8.60833116E-01
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS) - CELL # 2/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 6, timimage: 5, image: 2, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2851948426515 -1.285E+00 2.658E-04 1.975E-04 7.803E-03 1.165E-01
ETOT 2 -1.2852151538641 -2.031E-05 1.669E-09 1.817E-05 1.857E-03 1.146E-01
ETOT 3 -1.2852153720807 -2.182E-07 1.170E-09 3.907E-06 4.143E-05 1.147E-01
ETOT 4 -1.2852154547866 -8.271E-08 4.422E-10 8.932E-08 3.317E-05 1.147E-01
ETOT 5 -1.2852154601028 -5.316E-09 3.236E-11 1.693E-09 5.920E-07 1.147E-01
ETOT 6 -1.2852154602842 -1.813E-10 3.774E-13 1.440E-10 8.180E-07 1.147E-01
ETOT 7 -1.2852154603000 -1.584E-11 1.583E-14 5.180E-12 1.301E-07 1.147E-01
ETOT 8 -1.2852154603004 -3.983E-13 2.370E-15 3.313E-13 4.986E-08 1.147E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.13178188E-03 sigma(3 2)= -1.03507680E-09
sigma(2 2)= 2.22698224E-03 sigma(3 1)= -9.77623674E-08
sigma(3 3)= 2.22739675E-03 sigma(2 1)= -3.11002192E-05
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 4.986E-08 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 6, timimage: 5, image: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -3.983E-13, res2: 3.313E-13, residm: 2.370E-15, diffor: 4.986E-08, }
etotal : -1.28521546E+00
entropy : 0.00000000E+00
fermie : -4.36384861E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.13178188E-03, -3.11002192E-05, -9.77623674E-08, ]
- [ -3.11002192E-05, 2.22698224E-03, -1.03507680E-09, ]
- [ -9.77623674E-08, -1.03507680E-09, 2.22739675E-03, ]
pressure_GPa: -5.4783E+01
xred :
- [ -2.8274E-03, -2.5316E-03, 8.0495E-04, H]
- [ 2.8621E-01, 3.0809E-03, 8.2125E-04, H]
cartesian_forces: # hartree/bohr
- [ -1.14710334E-01, -2.19651738E-03, -6.60215686E-06, ]
- [ 1.14710334E-01, 2.19651738E-03, 6.60215686E-06, ]
force_length_stats: {min: 1.14731362E-01, max: 1.14731362E-01, mean: 1.14731362E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.30619499
2 0.89924 0.31749966
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010622977365967
Compensation charge over fine fft grid = 0.010612010007931
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03756
Atom # 2
-0.03756
Augmentation waves occupancies Rhoij:
Atom # 1
1.04920
Atom # 2
1.04919
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 23.148E-16; max= 23.698E-16
reduced coordinates (array xred) for 2 atoms
-0.002827411955 -0.002531598604 0.000804950599
0.286206060684 0.003080889940 0.000821247474
rms dE/dt= 3.3120E-01; max dE/dt= 5.7336E-01; dE/dt below (all hartree)
1 0.573358819557 0.010973178019 0.000020272503
2 -0.573744524018 -0.010991995790 -0.000045749066
cartesian coordinates (angstrom) at end:
1 -0.00748100982875 -0.00669832141225 0.00212980755603
2 0.75726862137058 0.00815168369091 0.00217292722823
cartesian forces (hartree/bohr) at end:
1 -0.11471033435753 -0.00219651738083 -0.00000660215686
2 0.11471033435753 0.00219651738083 0.00000660215686
frms,max,avg= 6.6240183E-02 1.1471033E-01 3.857E-05 1.882E-06 2.548E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -5.89864206213424 -0.11294945555963 -0.00033949652729
2 5.89864206213424 0.11294945555963 0.00033949652729
frms,max,avg= 3.4062069E+00 5.8986421E+00 1.983E-03 9.676E-05 1.310E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43638 Average Vxc (hartree)= -0.26340
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43638 0.23443
--- !EnergyTerms
iteration_state : {dtset: 6, timimage: 5, image: 2, }
comment : Components of total free energy in Hartree
kinetic : 5.43220365954073E-01
hartree : 1.90370824698952E-01
xc : -5.70894482396181E-01
Ewald energy : -4.03648728704607E-01
psp_core : 6.17233244879084E-03
local_psp : -9.88324108321880E-01
spherical_terms : -6.21116979822053E-02
total_energy : -1.28521549430306E+00
total_energy_eV : -3.49724921583001E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 6, timimage: 5, image: 2, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.72769721272928E-01
Ewald energy : -4.03648728704607E-01
psp_core : 6.17233244879084E-03
xc_dc : -1.64783864197513E-02
spherical_terms : 1.50904364809462E-03
total_energy_dc : -1.28521546030040E+00
total_energy_dc_eV : -3.49724912330408E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.13178188E-03 sigma(3 2)= -1.03507680E-09
sigma(2 2)= 2.22698224E-03 sigma(3 1)= -9.77623674E-08
sigma(3 3)= 2.22739675E-03 sigma(2 1)= -3.11002192E-05
-Cartesian components of stress tensor (GPa) [Pressure= -5.4783E+01 GPa]
- sigma(1 1)= 3.32981671E+01 sigma(3 2)= -3.04530058E-05
- sigma(2 2)= 6.55200686E+01 sigma(3 1)= -2.87626767E-03
- sigma(3 3)= 6.55322637E+01 sigma(2 1)= -9.14999886E-01
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS) - CELL # 3/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 6, timimage: 5, image: 3, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2872148703044 -1.287E+00 2.631E-04 2.924E-04 1.162E-02 1.096E-01
ETOT 2 -1.2872362066613 -2.134E-05 2.178E-09 2.216E-05 1.802E-03 1.078E-01
ETOT 3 -1.2872367800334 -5.734E-07 3.707E-10 3.775E-06 4.498E-05 1.078E-01
ETOT 4 -1.2872369138715 -1.338E-07 9.089E-11 1.110E-07 2.432E-05 1.078E-01
ETOT 5 -1.2872369217469 -7.875E-09 3.096E-11 2.081E-09 1.944E-06 1.078E-01
ETOT 6 -1.2872369219918 -2.449E-10 2.891E-13 1.907E-10 1.145E-06 1.078E-01
ETOT 7 -1.2872369220141 -2.229E-11 1.967E-14 7.103E-12 9.278E-08 1.078E-01
ETOT 8 -1.2872369220148 -6.957E-13 5.778E-16 6.202E-13 4.190E-08 1.078E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.21646399E-03 sigma(3 2)= -5.16334624E-07
sigma(2 2)= 2.22660102E-03 sigma(3 1)= -5.45421821E-05
sigma(3 3)= 2.22537598E-03 sigma(2 1)= -1.29389914E-05
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 4.190E-08 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 6, timimage: 5, image: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -6.957E-13, res2: 6.202E-13, residm: 5.778E-16, diffor: 4.190E-08, }
etotal : -1.28723692E+00
entropy : 0.00000000E+00
fermie : -4.35060424E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.21646399E-03, -1.29389914E-05, -5.45421821E-05, ]
- [ -1.29389914E-05, 2.22660102E-03, -5.16334624E-07, ]
- [ -5.45421821E-05, -5.16334624E-07, 2.22537598E-03, ]
pressure_GPa: -5.5590E+01
xred :
- [ -4.6636E-03, -2.6800E-03, -2.4496E-03, H]
- [ 2.8786E-01, -1.9384E-04, 8.0182E-03, H]
cartesian_forces: # hartree/bohr
- [ -1.07828613E-01, -9.02386335E-04, -3.79936377E-03, ]
- [ 1.07828613E-01, 9.02386335E-04, 3.79936377E-03, ]
force_length_stats: {min: 1.07899302E-01, max: 1.07899302E-01, mean: 1.07899302E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.30348905
2 0.89924 0.31430435
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010466355116228
Compensation charge over fine fft grid = 0.010456660986696
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03755
Atom # 2
-0.03755
Augmentation waves occupancies Rhoij:
Atom # 1
1.03373
Atom # 2
1.03372
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 51.433E-17; max= 57.782E-17
reduced coordinates (array xred) for 2 atoms
-0.004663573340 -0.002680009862 -0.002449596869
0.287861645415 -0.000193840933 0.008018244301
rms dE/dt= 3.1148E-01; max dE/dt= 5.3898E-01; dE/dt below (all hartree)
1 0.538975351642 0.004532144430 0.018962554914
2 -0.539310782635 -0.004491718915 -0.019031082789
cartesian coordinates (angstrom) at end:
1 -0.01233928361017 -0.00709100068874 -0.00648135416666
2 0.76164910990451 -0.00051288101999 0.02121536068484
cartesian forces (hartree/bohr) at end:
1 -0.10782861342778 -0.00090238633454 -0.00379936377027
2 0.10782861342778 0.00090238633454 0.00379936377027
frms,max,avg= 6.2295691E-02 1.0782861E-01 3.354E-05 -4.043E-06 6.853E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -5.54476977361342 -0.04640256711859 -0.19537112388513
2 5.54476977361342 0.04640256711859 0.19537112388513
frms,max,avg= 3.2033730E+00 5.5447698E+00 1.725E-03 -2.079E-04 3.524E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43506 Average Vxc (hartree)= -0.26381
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43506 0.23680
--- !EnergyTerms
iteration_state : {dtset: 6, timimage: 5, image: 3, }
comment : Components of total free energy in Hartree
kinetic : 5.35133374407101E-01
hartree : 1.86921278169173E-01
xc : -5.69008623220813E-01
Ewald energy : -4.11146840988736E-01
psp_core : 6.17233244879084E-03
local_psp : -9.74134609369604E-01
spherical_terms : -6.11738756915242E-02
total_energy : -1.28723696424561E+00
total_energy_eV : -3.50274991528685E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 6, timimage: 5, image: 3, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.70120848739385E-01
Ewald energy : -4.11146840988736E-01
psp_core : 6.17233244879084E-03
xc_dc : -1.36257174622955E-02
spherical_terms : 1.48415272680713E-03
total_energy_dc : -1.28723692201482E+00
total_energy_dc_eV : -3.50274980037101E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.21646399E-03 sigma(3 2)= -5.16334624E-07
sigma(2 2)= 2.22660102E-03 sigma(3 1)= -5.45421821E-05
sigma(3 3)= 2.22537598E-03 sigma(2 1)= -1.29389914E-05
-Cartesian components of stress tensor (GPa) [Pressure= -5.5590E+01 GPa]
- sigma(1 1)= 3.57896001E+01 sigma(3 2)= -1.51910866E-02
- sigma(2 2)= 6.55088527E+01 sigma(3 1)= -1.60468613E+00
- sigma(3 3)= 6.54728107E+01 sigma(2 1)= -3.80678206E-01
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS) - CELL # 4/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 6, timimage: 5, image: 4, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2851968430675 -1.285E+00 1.652E-04 2.324E-04 9.249E-03 1.162E-01
ETOT 2 -1.2852189724875 -2.213E-05 9.450E-10 2.423E-05 1.765E-03 1.145E-01
ETOT 3 -1.2852197801150 -8.076E-07 2.247E-09 3.796E-06 5.272E-05 1.145E-01
ETOT 4 -1.2852199470122 -1.669E-07 4.679E-10 9.305E-08 3.708E-05 1.145E-01
ETOT 5 -1.2852199538697 -6.858E-09 4.377E-11 2.599E-09 1.126E-06 1.145E-01
ETOT 6 -1.2852199541579 -2.881E-10 5.950E-13 2.148E-10 9.852E-07 1.145E-01
ETOT 7 -1.2852199541820 -2.414E-11 3.933E-14 1.203E-11 1.108E-07 1.145E-01
ETOT 8 -1.2852199541831 -1.158E-12 3.221E-15 8.219E-13 5.421E-08 1.145E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.13523521E-03 sigma(3 2)= 1.40535853E-06
sigma(2 2)= 2.22692456E-03 sigma(3 1)= -7.88914468E-05
sigma(3 3)= 2.22452380E-03 sigma(2 1)= 2.54440541E-05
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 5.421E-08 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 6, timimage: 5, image: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -1.158E-12, res2: 8.219E-13, residm: 3.221E-15, diffor: 5.421E-08, }
etotal : -1.28521995E+00
entropy : 0.00000000E+00
fermie : -4.36360836E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.13523521E-03, 2.54440541E-05, -7.88914468E-05, ]
- [ 2.54440541E-05, 2.22692456E-03, 1.40535853E-06, ]
- [ -7.88914468E-05, 1.40535853E-06, 2.22452380E-03, ]
pressure_GPa: -5.4789E+01
xred :
- [ -7.2709E-03, 8.5111E-04, -1.0090E-03, H]
- [ 2.8144E-01, -3.7455E-03, 1.3235E-02, H]
cartesian_forces: # hartree/bohr
- [ -1.14547995E-01, 1.79522071E-03, -5.56744991E-03, ]
- [ 1.14547995E-01, -1.79522071E-03, 5.56744991E-03, ]
force_length_stats: {min: 1.14697265E-01, max: 1.14697265E-01, mean: 1.14697265E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.31014158
2 0.89924 0.31391010
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010622130746610
Compensation charge over fine fft grid = 0.010612027959927
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03756
Atom # 2
-0.03756
Augmentation waves occupancies Rhoij:
Atom # 1
1.04912
Atom # 2
1.04911
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 27.979E-16; max= 32.213E-16
reduced coordinates (array xred) for 2 atoms
-0.007270868982 0.000851113811 -0.001008969641
0.281443070224 -0.003745506261 0.013235111597
rms dE/dt= 3.3110E-01; max dE/dt= 5.7265E-01; dE/dt below (all hartree)
1 0.572654332173 -0.008960156609 0.027751766024
2 -0.572825620590 0.008992050442 -0.027922733028
cartesian coordinates (angstrom) at end:
1 -0.01923789075900 0.00225195015296 -0.00266961869134
2 0.74466629139023 -0.00991018273974 0.03501859705048
cartesian forces (hartree/bohr) at end:
1 -0.11454799527626 0.00179522070509 -0.00556744990519
2 0.11454799527626 -0.00179522070509 0.00556744990519
frms,max,avg= 6.6220497E-02 1.1454800E-01 1.713E-05 -3.189E-06 1.710E-05 h/b
cartesian forces (eV/Angstrom) at end:
1 -5.89029425163856 0.09231395254112 -0.28628976084412
2 5.89029425163856 -0.09231395254112 0.28628976084412
frms,max,avg= 3.4051946E+00 5.8902943E+00 8.808E-04 -1.640E-04 8.791E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43636 Average Vxc (hartree)= -0.26340
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43636 0.23444
--- !EnergyTerms
iteration_state : {dtset: 6, timimage: 5, image: 4, }
comment : Components of total free energy in Hartree
kinetic : 5.43163763470653E-01
hartree : 1.90336118300301E-01
xc : -5.70876395713181E-01
Ewald energy : -4.03730167317612E-01
psp_core : 6.17233244879084E-03
local_psp : -9.88179100325214E-01
spherical_terms : -6.21066276056955E-02
total_energy : -1.28522007674196E+00
total_energy_eV : -3.49726168528041E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 6, timimage: 5, image: 4, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.72721671943608E-01
Ewald energy : -4.03730167317612E-01
psp_core : 6.17233244879084E-03
xc_dc : -1.64493565070509E-02
spherical_terms : 1.50890913633081E-03
total_energy_dc : -1.28521995418315E+00
total_energy_dc_eV : -3.49726135178093E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.13523521E-03 sigma(3 2)= 1.40535853E-06
sigma(2 2)= 2.22692456E-03 sigma(3 1)= -7.88914468E-05
sigma(3 3)= 2.22452380E-03 sigma(2 1)= 2.54440541E-05
-Cartesian components of stress tensor (GPa) [Pressure= -5.4789E+01 GPa]
- sigma(1 1)= 3.33997674E+01 sigma(3 2)= 4.13470685E-02
- sigma(2 2)= 6.55183715E+01 sigma(3 1)= -2.32106611E+00
- sigma(3 3)= 6.54477386E+01 sigma(2 1)= 7.48589791E-01
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS) - CELL # 5/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 6, timimage: 5, image: 5, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2849212906215 -1.285E+00 1.552E-04 2.014E-04 8.308E-03 1.173E-01
ETOT 2 -1.2849399279863 -1.864E-05 8.227E-10 1.903E-05 1.754E-03 1.156E-01
ETOT 3 -1.2849404156361 -4.876E-07 1.531E-09 3.210E-06 4.656E-05 1.156E-01
ETOT 4 -1.2849405299175 -1.143E-07 3.532E-10 8.322E-08 3.301E-05 1.156E-01
ETOT 5 -1.2849405358168 -5.899E-09 3.580E-11 1.897E-09 3.380E-07 1.156E-01
ETOT 6 -1.2849405360289 -2.121E-10 3.759E-13 1.499E-10 8.302E-07 1.156E-01
ETOT 7 -1.2849405360457 -1.684E-11 2.683E-14 8.428E-12 9.491E-08 1.156E-01
ETOT 8 -1.2849405360465 -7.652E-13 3.054E-15 6.005E-13 5.448E-08 1.156E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.12067061E-03 sigma(3 2)= 1.82339264E-07
sigma(2 2)= 2.22733999E-03 sigma(3 1)= -1.07998055E-05
sigma(3 3)= 2.22746819E-03 sigma(2 1)= 2.10514943E-05
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 5.448E-08 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 6, timimage: 5, image: 5, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -7.652E-13, res2: 6.005E-13, residm: 3.054E-15, diffor: 5.448E-08, }
etotal : -1.28494054E+00
entropy : 0.00000000E+00
fermie : -4.36560182E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.12067061E-03, 2.10514943E-05, -1.07998055E-05, ]
- [ 2.10514943E-05, 2.22733999E-03, 1.82339264E-07, ]
- [ -1.07998055E-05, 1.82339264E-07, 2.22746819E-03, ]
pressure_GPa: -5.4679E+01
xred :
- [ -7.9570E-03, -5.9300E-04, 2.7610E-03, H]
- [ 2.8062E-01, -4.3575E-03, 4.6907E-03, H]
cartesian_forces: # hartree/bohr
- [ -1.15639334E-01, 1.48853038E-03, -7.63916972E-04, ]
- [ 1.15639334E-01, -1.48853038E-03, 7.63916972E-04, ]
force_length_stats: {min: 1.15651437E-01, max: 1.15651437E-01, mean: 1.15651437E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.31124232
2 0.89924 0.32013502
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010643832838329
Compensation charge over fine fft grid = 0.010632139951808
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03756
Atom # 2
-0.03756
Augmentation waves occupancies Rhoij:
Atom # 1
1.05126
Atom # 2
1.05125
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 28.760E-16; max= 30.538E-16
reduced coordinates (array xred) for 2 atoms
-0.007957026575 -0.000592996141 0.002760950322
0.280624178153 -0.004357500323 0.004690687253
rms dE/dt= 3.3386E-01; max dE/dt= 5.7812E-01; dE/dt below (all hartree)
1 0.578117848023 -0.007398731317 0.003756852044
2 -0.578275487882 0.007486572522 -0.003882317680
cartesian coordinates (angstrom) at end:
1 -0.02105338555808 -0.00156900021427 0.00730515992281
2 0.74249959628975 -0.01152944928612 0.01241102393531
cartesian forces (hartree/bohr) at end:
1 -0.11563933359051 0.00148853038392 -0.00076391697239
2 0.11563933359051 -0.00148853038392 0.00076391697239
frms,max,avg= 6.6771388E-02 1.1563933E-01 1.576E-05 -8.784E-06 1.255E-05 h/b
cartesian forces (eV/Angstrom) at end:
1 -5.94641311939815 0.07654330346556 -0.03928218682777
2 5.94641311939815 -0.07654330346556 0.03928218682777
frms,max,avg= 3.4335225E+00 5.9464131E+00 8.106E-04 -4.517E-04 6.452E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43656 Average Vxc (hartree)= -0.26334
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43656 0.23412
--- !EnergyTerms
iteration_state : {dtset: 6, timimage: 5, image: 5, }
comment : Components of total free energy in Hartree
kinetic : 5.44292145906537E-01
hartree : 1.90827048262760E-01
xc : -5.71144146087502E-01
Ewald energy : -4.02649273748016E-01
psp_core : 6.17233244879084E-03
local_psp : -9.90202135810153E-01
spherical_terms : -6.22366041268581E-02
total_energy : -1.28494063315444E+00
total_energy_eV : -3.49650128060770E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 6, timimage: 5, image: 5, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.73120363665256E-01
Ewald energy : -4.02649273748016E-01
psp_core : 6.17233244879084E-03
xc_dc : -1.68555881402846E-02
spherical_terms : 1.51235705827327E-03
total_energy_dc : -1.28494053604649E+00
total_energy_dc_eV : -3.49650101636353E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.12067061E-03 sigma(3 2)= 1.82339264E-07
sigma(2 2)= 2.22733999E-03 sigma(3 1)= -1.07998055E-05
sigma(3 3)= 2.22746819E-03 sigma(2 1)= 2.10514943E-05
-Cartesian components of stress tensor (GPa) [Pressure= -5.4679E+01 GPa]
- sigma(1 1)= 3.29712622E+01 sigma(3 2)= 5.36460546E-03
- sigma(2 2)= 6.55305938E+01 sigma(3 1)= -3.17741196E-01
- sigma(3 3)= 6.55343656E+01 sigma(2 1)= 6.19356240E-01
--------------------------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS) - CELL # 6/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.106115 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19911
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 6, timimage: 5, image: 6, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -1.2814839352652 -1.281E+00 1.134E-04 6.920E-05 2.403E-03 1.287E-01
ETOT 2 -1.2815006254017 -1.669E-05 4.263E-10 2.111E-05 1.553E-03 1.271E-01
ETOT 3 -1.2815009204011 -2.950E-07 6.417E-09 5.058E-06 5.015E-05 1.272E-01
ETOT 4 -1.2815010305855 -1.102E-07 4.908E-09 5.724E-08 6.427E-05 1.273E-01
ETOT 5 -1.2815010343858 -3.800E-09 1.564E-11 7.882E-09 1.310E-05 1.273E-01
ETOT 6 -1.2815010346824 -2.966E-10 1.060E-11 3.124E-10 2.732E-06 1.273E-01
ETOT 7 -1.2815010346960 -1.354E-11 1.768E-13 3.010E-11 4.837E-07 1.273E-01
ETOT 8 -1.2815010346977 -1.748E-12 6.586E-15 1.225E-12 1.274E-07 1.273E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.84264012E-04 sigma(3 2)= -1.39187512E-07
sigma(2 2)= 2.22834971E-03 sigma(3 1)= 7.38491033E-06
sigma(3 3)= 2.22898639E-03 sigma(2 1)= 3.94986267E-05
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 1.274E-07 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 6, timimage: 5, image: 6, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -1.748E-12, res2: 1.225E-12, residm: 6.586E-15, diffor: 1.274E-07, }
etotal : -1.28150103E+00
entropy : 0.00000000E+00
fermie : -4.38663605E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.84264012E-04, 3.94986267E-05, 7.38491033E-06, ]
- [ 3.94986267E-05, 2.22834971E-03, -1.39187512E-07, ]
- [ 7.38491033E-06, -1.39187512E-07, 2.22898639E-03, ]
pressure_GPa: -5.3366E+01
xred :
- [ -4.5086E-03, -2.7079E-03, 3.7621E-03, H]
- [ 2.7836E-01, -9.1297E-03, 2.5557E-03, H]
cartesian_forces: # hartree/bohr
- [ -1.27273286E-01, 2.85299918E-03, 5.35695762E-04, ]
- [ 1.27273286E-01, -2.85299918E-03, -5.35695762E-04, ]
force_length_stats: {min: 1.27306386E-01, max: 1.27306386E-01, mean: 1.27306386E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89924 0.31514135
2 0.89924 0.32531312
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.010898417495168
Compensation charge over fine fft grid = 0.010886319903771
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.03759
Atom # 2
-0.03759
Augmentation waves occupancies Rhoij:
Atom # 1
1.07641
Atom # 2
1.07640
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 56.791E-16; max= 65.857E-16
reduced coordinates (array xred) for 2 atoms
-0.004508641360 -0.002707917574 0.003762109759
0.278360590869 -0.009129677821 0.002555715603
rms dE/dt= 3.6750E-01; max dE/dt= 6.3629E-01; dE/dt below (all hartree)
1 0.636288905959 -0.014165816048 -0.002724695154
2 -0.636443956339 0.014364175781 0.002632262465
cartesian coordinates (angstrom) at end:
1 -0.01192935124649 -0.00716484131523 0.00995411370368
2 0.73651040228756 -0.02415608712347 0.00676213224296
cartesian forces (hartree/bohr) at end:
1 -0.12727328622974 0.00285299918295 0.00053569576189
2 0.12727328622974 -0.00285299918295 -0.00053569576189
frms,max,avg= 7.3500376E-02 1.2727329E-01 1.551E-05 -1.984E-05 9.243E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -6.54465496718782 0.14670710427281 0.02754658131952
2 6.54465496718782 -0.14670710427281 -0.02754658131952
frms,max,avg= 3.7795410E+00 6.5446550E+00 7.973E-04 -1.020E-03 4.753E-04 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.43866 Average Vxc (hartree)= -0.26269
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43866 0.23042
--- !EnergyTerms
iteration_state : {dtset: 6, timimage: 5, image: 6, }
comment : Components of total free energy in Hartree
kinetic : 5.57265187146329E-01
hartree : 1.96350085578678E-01
xc : -5.74153999603014E-01
Ewald energy : -3.90473080986229E-01
psp_core : 6.17233244879084E-03
local_psp : -1.01289948270714E+00
spherical_terms : -6.37618642333754E-02
total_energy : -1.28150082235596E+00
total_energy_eV : -3.48714107940336E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 6, timimage: 5, image: 6, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.77327210507526E-01
Ewald energy : -3.90473080986229E-01
psp_core : 6.17233244879084E-03
xc_dc : -2.14258583337062E-02
spherical_terms : 1.55278268094730E-03
total_energy_dc : -1.28150103469772E+00
total_energy_dc_eV : -3.48714165721469E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.84264012E-04 sigma(3 2)= -1.39187512E-07
sigma(2 2)= 2.22834971E-03 sigma(3 1)= 7.38491033E-06
sigma(3 3)= 2.22898639E-03 sigma(2 1)= 3.94986267E-05
-Cartesian components of stress tensor (GPa) [Pressure= -5.3366E+01 GPa]
- sigma(1 1)= 2.89580421E+01 sigma(3 2)= -4.09503730E-03
- sigma(2 2)= 6.55603008E+01 sigma(3 1)= 2.17271526E-01
- sigma(3 3)= 6.55790328E+01 sigma(2 1)= 1.16208952E+00
------------------------------------------------------------
PATH-INTEGRAL MOLECULAR DYNAMICS (CHAIN OF THERMOSTATS):
Moving images of the cell...
At PIMD time step 5, the temperature is 550.57171 K
Energy:
Internal energy (PRIMITIVE estimator) = -1.267337289 Ha
Internal energy (VIRIAL estimator) = -1.281519313 Ha
Stress tensor from PRIMITIVE estimator (Ha/Bohr^3):
0.001008592 0.000012019 -0.000028542
0.000012019 0.002136560 0.000000145
-0.000028542 0.000000145 0.002136251
Pressure (primitive estimator) = -51.794742268 GPa
Center of mass, in cartes. coordinates :
0.6947213380 -0.0100490948 0.0162819628
Center of mass, in reduced coordinates :
0.1389442676 -0.0020098190 0.0032563926
Atomic positions:
xred
-0.0018927739 0.0013651014 0.0001330463
0.2819559619 -0.0034758852 0.0057532140
xred_2img
-0.0028274120 -0.0025315986 0.0008049506
0.2862060607 0.0030808899 0.0008212475
xred_3img
-0.0046635733 -0.0026800099 -0.0024495969
0.2878616454 -0.0001938409 0.0080182443
xred_4img
-0.0072708690 0.0008511138 -0.0010089696
0.2814430702 -0.0037455063 0.0132351116
xred_5img
-0.0079570266 -0.0005929961 0.0027609503
0.2806241782 -0.0043575003 0.0046906873
xred_6img
-0.0045086414 -0.0027079176 0.0037621098
0.2783605909 -0.0091296778 0.0025557156
Velocities:
vel
-0.0011522204 0.0003480905 0.0000255608
0.0002987577 -0.0008671133 0.0013903848
vel_2img
0.0000584540 -0.0004698986 0.0004909318
0.0003821430 0.0011519219 -0.0013618444
vel_3img
0.0000975282 -0.0009079570 -0.0004591540
0.0015454326 0.0008525199 -0.0006754812
vel_4img
-0.0003747478 0.0002413939 -0.0007761328
0.0002879731 0.0000988666 0.0018077701
vel_5img
-0.0011946018 0.0003290243 -0.0000734077
0.0006105961 0.0008968534 0.0003805974
vel_6img
-0.0009368675 -0.0009965569 0.0008930765
-0.0006043361 -0.0013481491 -0.0007909991
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 5.0000000000E+00 5.0000000000E+00 5.0000000000E+00 Bohr
amu 1.00000000E+00
dtion 5.00000000E+00
ecut 5.00000000E+00 Hartree
etotal1 -1.2838434922E+00
etotal_2img1 -1.2788903199E+00
etotal_3img1 -1.2810286778E+00
etotal_4img1 -1.2825679846E+00
etotal_5img1 -1.2827150456E+00
etotal_6img1 -1.2866459111E+00
etotal2 -1.2844122260E+00
etotal_2img2 -1.2841817944E+00
etotal_3img2 -1.2846268373E+00
etotal_4img2 -1.2822542331E+00
etotal_5img2 -1.2899761382E+00
etotal_6img2 -1.2898898536E+00
etotal3 -1.2856606218E+00
etotal_2img3 -1.2889236049E+00
etotal_3img3 -1.2920801620E+00
etotal_4img3 -1.2920528315E+00
etotal_5img3 -1.2942627306E+00
etotal_6img3 -1.2868885553E+00
etotal4 -1.2838802578E+00
etotal_2img4 -1.2785152421E+00
etotal_3img4 -1.2806731090E+00
etotal_4img4 -1.2824781470E+00
etotal_5img4 -1.2825193305E+00
etotal_6img4 -1.2866605738E+00
etotal5 -1.2897522333E+00
etotal_2img5 -1.2874571129E+00
etotal_3img5 -1.2877374314E+00
etotal_4img5 -1.2873178696E+00
etotal_5img5 -1.2883571500E+00
etotal_6img5 -1.2865825515E+00
etotal6 -1.2821327019E+00
etotal_2img6 -1.2852154603E+00
etotal_3img6 -1.2872369220E+00
etotal_4img6 -1.2852199542E+00
etotal_5img6 -1.2849405360E+00
etotal_6img6 -1.2815010347E+00
fcart1 -1.1937117630E-01 -4.7532885302E-04 -1.1087157686E-03
1.1937117630E-01 4.7532885302E-04 1.1087157686E-03
fcart_2img1 -1.3619734026E-01 -1.3819557756E-03 6.8229801609E-04
1.3619734026E-01 1.3819557756E-03 -6.8229801609E-04
fcart_3img1 -1.2891630005E-01 -4.8084792570E-04 1.5754148822E-03
1.2891630005E-01 4.8084792570E-04 -1.5754148822E-03
fcart_4img1 -1.2360035311E-01 4.7625770980E-03 -4.5590854550E-04
1.2360035311E-01 -4.7625770980E-03 4.5590854550E-04
fcart_5img1 -1.2316980704E-01 4.1002464594E-04 2.1813911536E-03
1.2316980704E-01 -4.1002464594E-04 -2.1813911536E-03
fcart_6img1 -1.0984986905E-01 2.3943139974E-03 1.9364678851E-03
1.0984986905E-01 -2.3943139974E-03 -1.9364678851E-03
fcart2 -1.1733440888E-01 -3.9940513363E-03 -2.8095884918E-03
1.1733440888E-01 3.9940513363E-03 2.8095884918E-03
fcart_2img2 -1.1819655026E-01 -6.0271764780E-04 -2.2393929898E-03
1.1819655026E-01 6.0271764780E-04 2.2393929898E-03
fcart_3img2 -1.1670984079E-01 -7.3091953813E-04 -1.6243987537E-03
1.1670984079E-01 7.3091953813E-04 1.6243987537E-03
fcart_4img2 -1.2467902280E-01 -1.1439362085E-03 -4.4260953423E-03
1.2467902280E-01 1.1439362085E-03 4.4260953423E-03
fcart_5img2 -9.8675313456E-02 -4.7933410443E-04 -1.8148129846E-03
9.8675313456E-02 4.7933410443E-04 1.8148129846E-03
fcart_6img2 -9.8939040963E-02 -2.6936656273E-03 -1.2100267012E-03
9.8939040963E-02 2.6936656273E-03 1.2100267012E-03
fcart3 -1.1311530582E-01 1.7727241971E-03 4.4085348094E-03
1.1311530582E-01 -1.7727241971E-03 -4.4085348094E-03
fcart_2img3 -1.0220691299E-01 -1.4114810411E-03 1.5062305813E-03
1.0220691299E-01 1.4114810411E-03 -1.5062305813E-03
fcart_3img3 -9.1631376248E-02 -4.4512141776E-04 1.7413438053E-03
9.1631376248E-02 4.4512141776E-04 -1.7413438053E-03
fcart_4img3 -9.1673046658E-02 2.3516363631E-03 2.5162773317E-03
9.1673046658E-02 -2.3516363631E-03 -2.5162773317E-03
fcart_5img3 -8.4191556854E-02 4.4209608301E-03 3.5233780043E-03
8.4191556854E-02 -4.4209608301E-03 -3.5233780043E-03
fcart_6img3 -1.0887867743E-01 2.9663353106E-03 5.5317889622E-03
1.0887867743E-01 -2.9663353106E-03 -5.5317889622E-03
fcart4 -1.1924665790E-01 -6.6971768961E-04 -9.9938732212E-04
1.1924665790E-01 6.6971768961E-04 9.9938732212E-04
fcart_2img4 -1.3747606842E-01 -1.3823202089E-03 2.2858218026E-04
1.3747606842E-01 1.3823202089E-03 -2.2858218026E-04
fcart_3img4 -1.3012533017E-01 -2.4475843330E-04 1.5755630396E-03
1.3012533017E-01 2.4475843330E-04 -1.5755630396E-03
fcart_4img4 -1.2391240032E-01 4.6135482562E-03 -1.9550067866E-04
1.2391240032E-01 -4.6135482562E-03 1.9550067866E-04
fcart_5img4 -1.2382828888E-01 4.2359258539E-04 2.4624438143E-03
1.2382828888E-01 -4.2359258539E-04 -2.4624438143E-03
fcart_6img4 -1.0979612867E-01 2.5783199977E-03 1.9240916640E-03
1.0979612867E-01 -2.5783199977E-03 -1.9240916640E-03
fcart5 -9.9355049426E-02 2.3746911788E-03 -3.3527354554E-03
9.9355049426E-02 -2.3746911788E-03 3.3527354554E-03
fcart_2img5 -1.0715372777E-01 -5.7624136007E-04 -1.4206423367E-03
1.0715372777E-01 5.7624136007E-04 1.4206423367E-03
fcart_3img5 -1.0600697579E-01 -4.1772210179E-04 -6.5039989506E-03
1.0600697579E-01 4.1772210179E-04 6.5039989506E-03
fcart_4img5 -1.0752532969E-01 6.3226169351E-04 -4.6155888169E-03
1.0752532969E-01 -6.3226169351E-04 4.6155888169E-03
fcart_5img5 -1.0410004575E-01 1.3050514926E-04 -2.5250359097E-03
1.0410004575E-01 -1.3050514926E-04 2.5250359097E-03
fcart_6img5 -1.1000262940E-01 4.4853870627E-03 -1.8633246730E-03
1.1000262940E-01 -4.4853870627E-03 1.8633246730E-03
fcart6 -1.2512608954E-01 2.1068262383E-03 -2.4465349358E-03
1.2512608954E-01 -2.1068262383E-03 2.4465349358E-03
fcart_2img6 -1.1471033436E-01 -2.1965173808E-03 -6.6021568606E-06
1.1471033436E-01 2.1965173808E-03 6.6021568606E-06
fcart_3img6 -1.0782861343E-01 -9.0238633454E-04 -3.7993637703E-03
1.0782861343E-01 9.0238633454E-04 3.7993637703E-03
fcart_4img6 -1.1454799528E-01 1.7952207051E-03 -5.5674499052E-03
1.1454799528E-01 -1.7952207051E-03 5.5674499052E-03
fcart_5img6 -1.1563933359E-01 1.4885303839E-03 -7.6391697239E-04
1.1563933359E-01 -1.4885303839E-03 7.6391697239E-04
fcart_6img6 -1.2727328623E-01 2.8529991829E-03 5.3569576189E-04
1.2727328623E-01 -2.8529991829E-03 -5.3569576189E-04
- fftalg 512
imgmov1 9
imgmov2 9
imgmov3 9
imgmov4 13
imgmov5 13
imgmov6 13
irandom1 1
irandom2 1
irandom3 1
irandom4 3
irandom5 3
irandom6 3
istwfk 2
ixc 7
jdtset 1 2 3 4 5 6
kptrlatt 1 0 0 0 1 0 0 0 1
kptrlen 5.00000000E+00
mdtemp 6.00000000E+02 3.00000000E+02
P mkmem 1
natom 2
nband 2
ndtset 6
ndynimage 6
ngfft 12 12 12
ngfftdg 15 15 15
nimage 6
nkpt 1
nnos1 0
nnos2 0
nnos3 0
nnos4 5
nnos5 5
nnos6 5
nstep 8
nsym 1
ntimimage 5
ntypat 1
occ 2.000000 0.000000
optforces 1
pawecutdg 8.00000000E+00 Hartree
pawovlp 1.0000000000E+01
pitransform1 0
pitransform2 2
pitransform3 2
pitransform4 0
pitransform5 1
pitransform6 2
prtden 0
prtebands 0
prteig 0
prtgsr 0
prtwf 0
spgroup 1
strten1 1.0758856516E-03 2.2279211499E-03 2.2278318338E-03
-6.9467217401E-08 -1.5576328236E-05 -6.6716118265E-06
strten_2img1 8.8286796813E-04 2.2303128336E-03 2.2304317476E-03
1.0376055692E-07 9.2815585273E-06 -1.8843505495E-05
strten_3img1 9.6498922996E-04 2.2290926226E-03 2.2290134670E-03
6.4696197576E-08 2.1735990436E-05 -6.5531985794E-06
strten_4img1 1.0271935242E-03 2.2264566642E-03 2.2283372050E-03
2.3884027591E-07 -6.3471221473E-06 6.6285725579E-05
strten_5img1 1.0315612338E-03 2.2284281484E-03 2.2280756215E-03
-1.1024942173E-07 3.0402968040E-05 5.7092991604E-06
strten_6img1 1.1911620772E-03 2.2263466078E-03 2.2265217355E-03
-7.1758606701E-07 2.7723273285E-05 3.4278592686E-05
strten2 1.1012282448E-03 2.2262231817E-03 2.2269152052E-03
-1.5441965464E-06 -3.9577115206E-05 -5.6258102589E-05
strten_2img2 1.0901486112E-03 2.2277506873E-03 2.2273685194E-03
-2.0452466566E-07 -3.1510439946E-05 -8.4935070004E-06
strten_3img2 1.1076927059E-03 2.2275785958E-03 2.2274007790E-03
-1.5890062353E-07 -2.2908027594E-05 -1.0315346608E-05
strten_4img2 1.0144044934E-03 2.2284062229E-03 2.2269358992E-03
-6.4103871912E-07 -6.1539203462E-05 -1.5906672806E-05
strten_5img2 1.3319106655E-03 2.2262638414E-03 2.2259662557E-03
-1.5010989915E-07 -2.6542775502E-05 -7.0049114234E-06
strten_6img2 1.3287996050E-03 2.2255558372E-03 2.2260992390E-03
-5.6502465090E-07 -1.7671856497E-05 -3.9338245536E-05
strten3 1.1518755518E-03 2.2268235305E-03 2.2254175997E-03
-1.1190944657E-06 6.2679093999E-05 2.5185460731E-05
strten_2img3 1.2866311090E-03 2.2262273129E-03 2.2261993449E-03
3.4925891992E-07 2.1873498814E-05 -2.0481046806E-05
strten_3img3 1.4244965227E-03 2.2262063841E-03 2.2259448015E-03
1.3918375938E-07 2.5844942553E-05 -6.5899495637E-06
strten_4img3 1.4244087138E-03 2.2256217723E-03 2.2255633507E-03
-1.1018625377E-06 3.7297738495E-05 3.4824859063E-05
strten_5img3 1.5277511553E-03 2.2242609943E-03 2.2250002156E-03
-3.2816041567E-06 5.2930694277E-05 6.6367285513E-05
strten_6img3 1.2046240467E-03 2.2258271390E-03 2.2239081303E-03
-2.4456919510E-06 7.9265148895E-05 4.2456490102E-05
strten4 1.0773633645E-03 2.2278877591E-03 2.2278358934E-03
-8.7924312401E-08 -1.4045044670E-05 -9.4015471856E-06
strten_2img4 8.6865838406E-04 2.2305467941E-03 2.2306938325E-03
3.1097114717E-08 3.0996797202E-06 -1.8806656929E-05
strten_3img4 9.5121969327E-04 2.2292991805E-03 2.2292082591E-03
1.2365893069E-08 2.1698467789E-05 -3.2843588329E-06
strten_4img4 1.0234898022E-03 2.2266303482E-03 2.2284017868E-03
7.6175909811E-08 -2.7224264927E-06 6.4172982873E-05
strten_5img4 1.0239491273E-03 2.2285086024E-03 2.2280562555E-03
-1.2762560399E-07 3.4280762188E-05 5.8875321003E-06
strten_6img4 1.1918630450E-03 2.2262584188E-03 2.2265168095E-03
-7.6442586985E-07 2.7549412660E-05 3.6912544650E-05
strten5 1.3235370864E-03 2.2255381006E-03 2.2250507445E-03
1.3697512976E-06 -4.8903463420E-05 3.4568021279E-05
strten_2img5 1.2240639796E-03 2.2266083690E-03 2.2264715937E-03
-9.5905821482E-08 -2.0378575592E-05 -8.3603503873E-06
strten_3img5 1.2404953761E-03 2.2263163386E-03 2.2224687248E-03
-4.2216941429E-07 -9.3563077098E-05 -6.0167416642E-06
strten_4img5 1.2205346135E-03 2.2265770024E-03 2.2246876310E-03
4.4814534075E-07 -6.6256148656E-05 9.0813352594E-06
strten_5img5 1.2625963539E-03 2.2264456039E-03 2.2258804114E-03
3.5977223621E-08 -3.6544928176E-05 1.8374950129E-06
strten_6img5 1.1898315730E-03 2.2249425851E-03 2.2264534238E-03
1.2475957272E-06 -2.6633436242E-05 6.4045080435E-05
strten6 1.0090497151E-03 2.2283486404E-03 2.2282238120E-03
6.5473141628E-07 -3.3995331979E-05 2.9259127833E-05
strten_2img6 1.1317818849E-03 2.2269822418E-03 2.2273967462E-03
-1.0350768023E-09 -9.7762367407E-08 -3.1100219227E-05
strten_3img6 1.2164639878E-03 2.2266010228E-03 2.2253759788E-03
-5.1633462429E-07 -5.4542182141E-05 -1.2938991423E-05
strten_4img6 1.1352352099E-03 2.2269245574E-03 2.2245237956E-03
1.4053585312E-06 -7.8891446821E-05 2.5444054105E-05
strten_5img6 1.1206706123E-03 2.2273399858E-03 2.2274681888E-03
1.8233926405E-07 -1.0799805545E-05 2.1051494268E-05
strten_6img6 9.8426401183E-04 2.2283497053E-03 2.2289863935E-03
-1.3918751216E-07 7.3849103261E-06 3.9498626707E-05
toldff 1.00000000E-08
typat 1 1
useylm 1
vel1 -2.4826445252E-04 -6.6981671760E-05 3.1752261330E-04
8.0574943268E-04 2.4816090130E-04 8.9518398315E-04
vel_2img1 9.4107687707E-04 4.8610787052E-04 3.2612808679E-04
1.1863564955E-04 1.1907840361E-03 -2.4645122457E-04
vel_3img1 3.7731649352E-06 -2.2674214583E-03 1.2970828122E-04
2.7261441159E-05 -1.7837265720E-03 -6.6968590199E-04
vel_4img1 -3.6732080981E-04 2.5965565978E-03 5.8541281611E-04
5.3253157589E-05 4.9658357696E-05 7.8667408185E-04
vel_5img1 -1.1188777790E-03 9.3486503675E-04 5.4294926929E-04
-3.1983890673E-04 7.5364069495E-04 -7.5498831978E-04
vel_6img1 -1.1355287549E-03 -3.7662493026E-04 -2.2450102554E-04
1.2400809800E-03 -1.7650188629E-03 -1.6879526598E-03
vel2 -1.8019908710E-03 -2.0010125346E-03 -1.4285778811E-03
5.0069413220E-04 4.5514884425E-04 2.9738482930E-04
vel_2img2 -5.2207385948E-04 -1.8292621500E-04 -1.4020446150E-04
-5.4732648715E-04 -1.3552102986E-03 -1.8829978103E-04
vel_3img2 -6.9606038278E-04 7.6746707610E-04 1.1349355319E-04
1.7354326031E-04 4.2897054132E-05 -1.1054591944E-03
vel_4img2 2.1823914290E-03 5.6513018987E-04 -1.0269487491E-04
-3.3561711195E-04 3.0836514184E-04 8.0171692173E-04
vel_5img2 -7.6321097320E-05 1.0583048771E-03 9.0452316440E-04
7.6822315297E-04 -6.2653341806E-04 1.4379895587E-03
vel_6img2 -1.2538053513E-03 7.7551661945E-04 4.1084308963E-04
1.8502680024E-03 3.7961245693E-04 -4.3052597808E-04
vel3 -1.3991558487E-03 4.6914200849E-04 2.7486666770E-04
1.3048132173E-03 -6.5003093009E-04 -2.5174513289E-03
vel_2img3 -3.4676640230E-04 -7.4734447686E-04 2.6754083476E-04
-2.8758671851E-04 6.6171690846E-04 1.4148444677E-03
vel_3img3 -4.5631408558E-04 -1.0497510669E-03 -1.0681946306E-03
7.9047302356E-04 9.5324964247E-04 -2.5399711356E-04
vel_4img3 2.5756060368E-04 -8.0594421117E-04 -1.0033819999E-03
4.7320639397E-04 5.9636232178E-04 1.6599228718E-04
vel_5img3 -1.7190091310E-03 1.4944520897E-03 9.8525357618E-04
2.6007324076E-03 -6.3226865733E-04 1.1071874777E-03
vel_6img3 -7.1064560548E-04 3.8105742201E-04 2.8151020708E-04
2.6410468483E-04 -6.0470396848E-04 -7.1347280576E-04
vel4 -2.9290491139E-04 -2.0366968962E-04 2.4366189765E-04
7.6700403363E-04 2.0859132136E-04 8.4503214248E-04
vel_2img4 9.3425346324E-04 4.9687060416E-04 1.6415375607E-04
-6.4988752554E-05 1.1756105964E-03 4.5223768143E-05
vel_3img4 1.2225190351E-04 -1.9561618644E-03 2.0305286466E-05
-1.0206469361E-04 -1.8623221497E-03 -8.4011151813E-04
vel_4img4 -3.0838852384E-04 2.2724094711E-03 7.2354458519E-04
1.3319928677E-04 2.6615645279E-05 8.3052354764E-04
vel_5img4 -9.4326220204E-04 1.0773589439E-03 6.1350165675E-04
-4.5557891451E-04 8.3953641820E-04 -8.2034337583E-04
vel_6img4 -1.0211208301E-03 -2.0761132398E-04 -2.4478831074E-04
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2.8062417815E-01 -4.3575003228E-03 4.6906872533E-03
xred_6img6 -4.5086413598E-03 -2.7079175743E-03 3.7621097591E-03
2.7836059087E-01 -9.1296778211E-03 2.5557156027E-03
znucl 1.00000
================================================================================
The spacegroup number, the magnetic point group, and/or the number of symmetries
have changed between the initial recognition based on the input file
and a postprocessing based on the final acell, rprim, and xred.
More details in the log file.
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] Implementation of the Projector Augmented-Wave Method in the ABINIT code.
- M. Torrent, F. Jollet, F. Bottin, G. Zerah, and X. Gonze Comput. Mat. Science 42, 337, (2008).
- Comment: PAW calculations. Strong suggestion to cite this paper.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#torrent2008
-
- [2] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [3] ABINIT: Overview, and focus on selected capabilities
- J. Chem. Phys. 152, 124102 (2020).
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
- G.Brunin, D.Caliste, M.Cote,
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
- A.Martin,
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
- Comment: a global overview of ABINIT, with focus on selected capabilities .
- Note that a version of this paper, that is not formatted for J. Chem. Phys
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
-
- [4] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- And optionally:
-
- [5] ABINIT: First-principles approach of materials and nanosystem properties.
- Computer Phys. Comm. 180, 2582-2615 (2009).
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
- Comment: the third generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
-
- Proc. 0 individual time (sec): cpu= 19.1 wall= 19.9
================================================================================
Calculation completed.
.Delivered 540 WARNINGs and 331 COMMENTs to log file.
+Overall time at end (sec) : cpu= 19.1 wall= 19.9
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