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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 19h11 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v6_t24/t24.abi
- output file -> t24.abo
- root for input files -> t24i
- root for output files -> t24o
Symmetries : space group Cm (# 8); Bravais mC (1-face-center monocl.)
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 12 mpssoang = 1 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 2 n1xccc = 0 ntypat = 2
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 20
mpw = 78 nfft = 1728 nkpt = 20
nimage = 6
================================================================================
P This job should need less than 1.052 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.026 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 3.0000000000E+00 3.0000000000E+00 3.0000000000E+00 Bohr
amu 1.00794000E+00 1.00794000E+00
chksymbreak 0
densfor_pred 1
dynimage 0 1 1 1 1 0
ecut 1.50000000E+01 Hartree
ecutsm 5.00000000E-01 Hartree
- fftalg 512
fxcartfactor 5.00000000E+00
iatfix 1
imgmov 2
istatimg 0
kpt 1.25000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 1.25000000E-01 1.25000000E-01
-3.75000000E-01 1.25000000E-01 1.25000000E-01
-1.25000000E-01 1.25000000E-01 1.25000000E-01
1.25000000E-01 3.75000000E-01 1.25000000E-01
3.75000000E-01 3.75000000E-01 1.25000000E-01
-3.75000000E-01 3.75000000E-01 1.25000000E-01
-1.25000000E-01 3.75000000E-01 1.25000000E-01
1.25000000E-01 -3.75000000E-01 1.25000000E-01
3.75000000E-01 -3.75000000E-01 1.25000000E-01
-3.75000000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
1.25000000E-01 -1.25000000E-01 1.25000000E-01
3.75000000E-01 -1.25000000E-01 1.25000000E-01
1.25000000E-01 3.75000000E-01 3.75000000E-01
3.75000000E-01 3.75000000E-01 3.75000000E-01
-3.75000000E-01 3.75000000E-01 3.75000000E-01
-1.25000000E-01 3.75000000E-01 3.75000000E-01
1.25000000E-01 -3.75000000E-01 3.75000000E-01
3.75000000E-01 -3.75000000E-01 3.75000000E-01
kptrlatt 4 0 0 0 4 0 0 0 4
kptrlen 1.20000000E+01
P mkmem 20
natfix 1
natom 2
nband 1
ndynimage 4
ngfft 12 12 12
nimage 6
nkpt 20
nstep 20
nsym 2
ntimimage 15
ntypat 2
occ 2.000000
optforces 1
prtden 0
prtebands 0
prteig 0
prtgsr 0
prtwf 0
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 8
symrel 1 0 0 0 1 0 0 0 1 1 0 0 0 0 1 0 1 0
toldff 2.00000000E-06
tolimg 1.00000000E-05 Hartree
typat 1 2
wtk 0.03125 0.03125 0.03125 0.03125 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.03125 0.03125 0.03125 0.03125
0.06250 0.06250
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
4.0583182222E-01 4.0583182222E-01 4.0583182222E-01
xangst_2img 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.6100541848E-01 4.0583182222E-01 4.0583182222E-01
xangst_3img 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
7.1617901475E-01 4.0583182222E-01 4.0583182222E-01
xangst_4img 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
8.7135261102E-01 4.0583182222E-01 4.0583182222E-01
xangst_5img 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.0265262073E+00 4.0583182222E-01 4.0583182222E-01
xangst_6img 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.1816998036E+00 4.0583182222E-01 4.0583182222E-01
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
7.6691100000E-01 7.6691100000E-01 7.6691100000E-01
xcart_2img 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.0601466000E+00 7.6691100000E-01 7.6691100000E-01
xcart_3img 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.3533822000E+00 7.6691100000E-01 7.6691100000E-01
xcart_4img 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.6466178000E+00 7.6691100000E-01 7.6691100000E-01
xcart_5img 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.9398534000E+00 7.6691100000E-01 7.6691100000E-01
xcart_6img 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.2330890000E+00 7.6691100000E-01 7.6691100000E-01
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5563700000E-01 2.5563700000E-01 2.5563700000E-01
xred_2img 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.5338220000E-01 2.5563700000E-01 2.5563700000E-01
xred_3img 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
4.5112740000E-01 2.5563700000E-01 2.5563700000E-01
xred_4img 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.4887260000E-01 2.5563700000E-01 2.5563700000E-01
xred_5img 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
6.4661780000E-01 2.5563700000E-01 2.5563700000E-01
xred_6img 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
7.4436300000E-01 2.5563700000E-01 2.5563700000E-01
znucl 1.00000 1.00000
================================================================================
chkinp: Checking input parameters for consistency.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 20, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 78, }
cutoff_energies: {ecut: 15.0, pawecutdg: -1.0, }
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: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
================================================================================
STRING METHOD (SIMPLIFIED + EQUAL ARC + STEEPEST-DESCENT) - TIME STEP 1
================================================================================
--------------------------------------------------------------------------------
STRING METHOD - CELL # 2/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/1h.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/1h.pspnc
- Troullier-Martins psp for element H Thu Oct 27 17:28:54 EDT 1994
- 1.00000 1.00000 940714 znucl, zion, pspdat
1 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 7.740 11.990 0 1.5855604 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
Note: local psp for atom with Z= 1.0
pspatm : epsatm= 0.04198703
--- l ekb(1:nproj) -->
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/1h.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/1h.pspnc
- Troullier-Martins psp for element H Thu Oct 27 17:28:54 EDT 1994
- 1.00000 1.00000 940714 znucl, zion, pspdat
1 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 7.740 11.990 0 1.5855604 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
Note: local psp for atom with Z= 1.0
pspatm : epsatm= 0.04198703
--- l ekb(1:nproj) -->
pspatm: atomic psp has been read and splines computed
1.67948119E-01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 1, image: 2, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0567669633207 -1.057E+00 1.469E-06 1.044E+00 2.489E-02 2.489E-02
ETOT 2 -1.0576516456946 -8.847E-04 7.880E-10 5.032E-03 3.204E-03 2.168E-02
ETOT 3 -1.0576533420073 -1.696E-06 8.307E-09 3.994E-05 1.573E-04 2.153E-02
ETOT 4 -1.0576533531458 -1.114E-08 7.527E-11 1.022E-08 1.945E-05 2.151E-02
ETOT 5 -1.0576533531484 -2.541E-12 9.012E-15 2.669E-12 6.029E-07 2.151E-02
ETOT 6 -1.0576533531484 -4.441E-15 1.159E-17 1.602E-15 6.185E-09 2.151E-02
At SCF step 6, forces are converged :
for the second time, max diff in force= 6.185E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.52252090E-03 sigma(3 2)= 3.37475723E-04
sigma(2 2)= -5.33044383E-03 sigma(3 1)= 4.04072157E-04
sigma(3 3)= -5.33044383E-03 sigma(2 1)= 4.04072157E-04
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 1, image: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -4.441E-15, res2: 1.602E-15, residm: 1.159E-17, diffor: 6.185E-09, }
etotal : -1.05765335E+00
entropy : 0.00000000E+00
fermie : 2.97445024E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.52252090E-03, 4.04072157E-04, 4.04072157E-04, ]
- [ 4.04072157E-04, -5.33044383E-03, 3.37475723E-04, ]
- [ 4.04072157E-04, 3.37475723E-04, -5.33044383E-03, ]
pressure_GPa: 1.4890E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 3.5338E-01, 2.5564E-01, 2.5564E-01, H]
cartesian_forces: # hartree/bohr
- [ 2.15075654E-02, 1.73840832E-02, 1.73840832E-02, ]
- [ -2.15075654E-02, -1.73840832E-02, -1.73840832E-02, ]
force_length_stats: {min: 3.26647832E-02, max: 3.26647832E-02, mean: 3.26647832E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.39851075
2 2.00000 2.42359944
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 18.267E-19; max= 11.589E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.353382200000 0.255637000000 0.255637000000
rms dE/dt= 5.6577E-02; max dE/dt= 6.4523E-02; dE/dt below (all hartree)
1 -0.064522696091 -0.052152249460 -0.052152249460
2 0.064522696209 0.052152249465 0.052152249465
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.56100541848418 0.40583182221697 0.40583182221697
cartesian forces (hartree/bohr) at end:
1 0.02150756538336 0.01738408315409 0.01738408315409
2 -0.02150756538336 -0.01738408315409 -0.01738408315409
frms,max,avg= 1.8859021E-02 2.1507565E-02 -1.977E-11 -8.768E-13 -8.768E-13 h/b
cartesian forces (eV/Angstrom) at end:
1 1.10596338625382 0.89392542248830 0.89392542248830
2 -1.10596338625382 -0.89392542248830 -0.89392542248830
frms,max,avg= 9.6976979E-01 1.1059634E+00 -1.017E-09 -4.509E-11 -4.509E-11 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.29745 Average Vxc (hartree)= -0.45435
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.43536
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 1, image: 2, }
comment : Components of total free energy in Hartree
kinetic : 1.32668004160786E+00
hartree : 7.70496124912696E-02
xc : -7.76373752375019E-01
Ewald energy : -1.08797538150788E+00
psp_core : 6.22030071870939E-03
local_psp : -6.03254174083316E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05765335314837E+00
total_energy_eV : -2.87802113833365E+01
band_energy : -1.37188143612537E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.52252090E-03 sigma(3 2)= 3.37475723E-04
sigma(2 2)= -5.33044383E-03 sigma(3 1)= 4.04072157E-04
sigma(3 3)= -5.33044383E-03 sigma(2 1)= 4.04072157E-04
-Cartesian components of stress tensor (GPa) [Pressure= 1.4890E+02 GPa]
- sigma(1 1)= -1.33057136E+02 sigma(3 2)= 9.92887689E+00
- sigma(2 2)= -1.56827046E+02 sigma(3 1)= 1.18882113E+01
- sigma(3 3)= -1.56827046E+02 sigma(2 1)= 1.18882113E+01
--------------------------------------------------------------------------------
STRING METHOD - CELL # 3/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 1, image: 3, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0516064804959 -1.052E+00 3.135E-06 5.455E-01 1.803E-02 1.803E-02
ETOT 2 -1.0519901513502 -3.837E-04 1.466E-10 4.365E-03 1.440E-03 1.856E-02
ETOT 3 -1.0519922273186 -2.076E-06 1.145E-08 1.012E-05 8.822E-05 1.861E-02
ETOT 4 -1.0519922299229 -2.604E-09 2.222E-11 6.312E-09 3.944E-06 1.861E-02
ETOT 5 -1.0519922299248 -1.839E-12 1.162E-14 2.316E-12 4.999E-07 1.860E-02
ETOT 6 -1.0519922299248 -4.441E-16 5.974E-18 3.005E-15 7.721E-09 1.860E-02
At SCF step 6, forces are converged :
for the second time, max diff in force= 7.721E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.58269192E-03 sigma(3 2)= 3.50237965E-04
sigma(2 2)= -5.41809824E-03 sigma(3 1)= 2.29985972E-04
sigma(3 3)= -5.41809824E-03 sigma(2 1)= 2.29985972E-04
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 1, image: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -4.441E-16, res2: 3.005E-15, residm: 5.974E-18, diffor: 7.721E-09, }
etotal : -1.05199223E+00
entropy : 0.00000000E+00
fermie : 3.16287680E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.58269192E-03, 2.29985972E-04, 2.29985972E-04, ]
- [ 2.29985972E-04, -5.41809824E-03, 3.50237965E-04, ]
- [ 2.29985972E-04, 3.50237965E-04, -5.41809824E-03, ]
pressure_GPa: 1.4141E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 4.5113E-01, 2.5564E-01, 2.5564E-01, H]
cartesian_forces: # hartree/bohr
- [ 1.23400721E-02, 1.86046848E-02, 1.86046848E-02, ]
- [ -1.23400721E-02, -1.86046848E-02, -1.86046848E-02, ]
force_length_stats: {min: 2.90610731E-02, max: 2.90610731E-02, mean: 2.90610731E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.39968513
2 2.00000 2.43087627
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 18.927E-19; max= 59.743E-19
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.451127400000 0.255637000000 0.255637000000
rms dE/dt= 5.0335E-02; max dE/dt= 5.5814E-02; dE/dt below (all hartree)
1 -0.037020216219 -0.055814054434 -0.055814054434
2 0.037020216215 0.055814054435 0.055814054435
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.71617901475139 0.40583182221697 0.40583182221697
cartesian forces (hartree/bohr) at end:
1 0.01234007207231 0.01860468481145 0.01860468481145
2 -0.01234007207231 -0.01860468481145 -0.01860468481145
frms,max,avg= 1.6778418E-02 1.8604685E-02 5.796E-13 -1.300E-13 -1.300E-13 h/b
cartesian forces (eV/Angstrom) at end:
1 0.63455196589909 0.95669127804603 0.95669127804603
2 -0.63455196589909 -0.95669127804603 -0.95669127804603
frms,max,avg= 8.6278089E-01 9.5669128E-01 2.980E-11 -6.685E-12 -6.685E-12 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.31629 Average Vxc (hartree)= -0.45753
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.43095
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 1, image: 3, }
comment : Components of total free energy in Hartree
kinetic : 1.28169939424061E+00
hartree : 5.85257311898076E-02
xc : -7.64948732287524E-01
Ewald energy : -1.12223048054044E+00
psp_core : 6.22030071870939E-03
local_psp : -5.11258443245938E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05199222992477E+00
total_energy_eV : -2.86261643862204E+01
band_energy : -1.12125686571618E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.58269192E-03 sigma(3 2)= 3.50237965E-04
sigma(2 2)= -5.41809824E-03 sigma(3 1)= 2.29985972E-04
sigma(3 3)= -5.41809824E-03 sigma(2 1)= 2.29985972E-04
-Cartesian components of stress tensor (GPa) [Pressure= 1.4141E+02 GPa]
- sigma(1 1)= -1.05406418E+02 sigma(3 2)= 1.03043550E+01
- sigma(2 2)= -1.59405927E+02 sigma(3 1)= 6.76641976E+00
- sigma(3 3)= -1.59405927E+02 sigma(2 1)= 6.76641976E+00
--------------------------------------------------------------------------------
STRING METHOD - CELL # 4/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 1, image: 4, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0516066118295 -1.052E+00 2.419E-06 5.455E-01 1.803E-02 1.803E-02
ETOT 2 -1.0519901507641 -3.835E-04 1.468E-10 4.366E-03 1.429E-03 1.856E-02
ETOT 3 -1.0519922273203 -2.077E-06 1.145E-08 1.012E-05 8.830E-05 1.861E-02
ETOT 4 -1.0519922299229 -2.603E-09 2.224E-11 6.291E-09 3.941E-06 1.861E-02
ETOT 5 -1.0519922299248 -1.837E-12 1.161E-14 2.310E-12 4.997E-07 1.860E-02
ETOT 6 -1.0519922299248 -1.332E-15 6.027E-18 3.041E-15 7.661E-09 1.860E-02
At SCF step 6, forces are converged :
for the second time, max diff in force= 7.661E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.58269192E-03 sigma(3 2)= 3.50237965E-04
sigma(2 2)= -5.41809824E-03 sigma(3 1)= -2.29985972E-04
sigma(3 3)= -5.41809824E-03 sigma(2 1)= -2.29985972E-04
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 1, image: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -1.332E-15, res2: 3.041E-15, residm: 6.027E-18, diffor: 7.661E-09, }
etotal : -1.05199223E+00
entropy : 0.00000000E+00
fermie : 3.16287680E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.58269192E-03, -2.29985972E-04, -2.29985972E-04, ]
- [ -2.29985972E-04, -5.41809824E-03, 3.50237965E-04, ]
- [ -2.29985972E-04, 3.50237965E-04, -5.41809824E-03, ]
pressure_GPa: 1.4141E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 5.4887E-01, 2.5564E-01, 2.5564E-01, H]
cartesian_forces: # hartree/bohr
- [ -1.23400721E-02, 1.86046848E-02, 1.86046848E-02, ]
- [ 1.23400721E-02, -1.86046848E-02, -1.86046848E-02, ]
force_length_stats: {min: 2.90610732E-02, max: 2.90610732E-02, mean: 2.90610732E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.39968513
2 2.00000 2.43087627
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 19.621E-19; max= 60.267E-19
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.548872600000 0.255637000000 0.255637000000
rms dE/dt= 5.0335E-02; max dE/dt= 5.5814E-02; dE/dt below (all hartree)
1 0.037020216238 -0.055814054461 -0.055814054461
2 -0.037020216214 0.055814054433 0.055814054433
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.87135261101861 0.40583182221697 0.40583182221697
cartesian forces (hartree/bohr) at end:
1 -0.01234007207543 0.01860468481556 0.01860468481556
2 0.01234007207543 -0.01860468481556 -0.01860468481556
frms,max,avg= 1.6778418E-02 1.8604685E-02 -4.040E-12 4.687E-12 4.687E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.63455196605913 0.95669127825694 0.95669127825694
2 0.63455196605913 -0.95669127825694 -0.95669127825694
frms,max,avg= 8.6278089E-01 9.5669128E-01 -2.077E-10 2.410E-10 2.410E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.31629 Average Vxc (hartree)= -0.45753
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.43128
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 1, image: 4, }
comment : Components of total free energy in Hartree
kinetic : 1.28169939424912E+00
hartree : 5.85257311919909E-02
xc : -7.64948732289045E-01
Ewald energy : -1.12223048054044E+00
psp_core : 6.22030071870939E-03
local_psp : -5.11258443255105E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05199222992477E+00
total_energy_eV : -2.86261643862204E+01
band_energy : -1.12125686592313E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.58269192E-03 sigma(3 2)= 3.50237965E-04
sigma(2 2)= -5.41809824E-03 sigma(3 1)= -2.29985972E-04
sigma(3 3)= -5.41809824E-03 sigma(2 1)= -2.29985972E-04
-Cartesian components of stress tensor (GPa) [Pressure= 1.4141E+02 GPa]
- sigma(1 1)= -1.05406418E+02 sigma(3 2)= 1.03043550E+01
- sigma(2 2)= -1.59405927E+02 sigma(3 1)= -6.76641976E+00
- sigma(3 3)= -1.59405927E+02 sigma(2 1)= -6.76641976E+00
--------------------------------------------------------------------------------
STRING METHOD - CELL # 5/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 1, image: 5, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0567674730061 -1.057E+00 1.007E-06 1.044E+00 2.488E-02 2.488E-02
ETOT 2 -1.0576516439262 -8.842E-04 7.854E-10 5.035E-03 3.194E-03 2.168E-02
ETOT 3 -1.0576533420181 -1.698E-06 8.315E-09 3.991E-05 1.574E-04 2.153E-02
ETOT 4 -1.0576533531458 -1.113E-08 7.530E-11 1.021E-08 1.943E-05 2.151E-02
ETOT 5 -1.0576533531484 -2.534E-12 8.950E-15 2.659E-12 6.031E-07 2.151E-02
ETOT 6 -1.0576533531484 -3.775E-15 1.154E-17 1.552E-15 6.162E-09 2.151E-02
At SCF step 6, forces are converged :
for the second time, max diff in force= 6.162E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.52252090E-03 sigma(3 2)= 3.37475723E-04
sigma(2 2)= -5.33044383E-03 sigma(3 1)= -4.04072157E-04
sigma(3 3)= -5.33044383E-03 sigma(2 1)= -4.04072157E-04
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 1, image: 5, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -3.775E-15, res2: 1.552E-15, residm: 1.154E-17, diffor: 6.162E-09, }
etotal : -1.05765335E+00
entropy : 0.00000000E+00
fermie : 2.97445024E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.52252090E-03, -4.04072157E-04, -4.04072157E-04, ]
- [ -4.04072157E-04, -5.33044383E-03, 3.37475723E-04, ]
- [ -4.04072157E-04, 3.37475723E-04, -5.33044383E-03, ]
pressure_GPa: 1.4890E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 6.4662E-01, 2.5564E-01, 2.5564E-01, H]
cartesian_forces: # hartree/bohr
- [ -2.15075654E-02, 1.73840832E-02, 1.73840832E-02, ]
- [ 2.15075654E-02, -1.73840832E-02, -1.73840832E-02, ]
force_length_stats: {min: 3.26647832E-02, max: 3.26647832E-02, mean: 3.26647832E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.39851075
2 2.00000 2.42359944
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 17.175E-19; max= 11.543E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.646617800000 0.255637000000 0.255637000000
rms dE/dt= 5.6577E-02; max dE/dt= 6.4523E-02; dE/dt below (all hartree)
1 0.064522696134 -0.052152249473 -0.052152249473
2 -0.064522696223 0.052152249450 0.052152249450
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.02652620728582 0.40583182221697 0.40583182221697
cartesian forces (hartree/bohr) at end:
1 -0.02150756539294 0.01738408315374 0.01738408315374
2 0.02150756539294 -0.01738408315374 -0.01738408315374
frms,max,avg= 1.8859021E-02 2.1507565E-02 1.480E-11 3.829E-12 3.829E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 -1.10596338674641 0.89392542247047 0.89392542247047
2 1.10596338674641 -0.89392542247047 -0.89392542247047
frms,max,avg= 9.6976979E-01 1.1059634E+00 7.608E-10 1.969E-10 1.969E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.29745 Average Vxc (hartree)= -0.45435
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.43621
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 1, image: 5, }
comment : Components of total free energy in Hartree
kinetic : 1.32668004161617E+00
hartree : 7.70496124941920E-02
xc : -7.76373752376889E-01
Ewald energy : -1.08797538150788E+00
psp_core : 6.22030071870939E-03
local_psp : -6.03254174092675E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05765335314837E+00
total_energy_eV : -2.87802113833364E+01
band_energy : -1.37188143632668E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.52252090E-03 sigma(3 2)= 3.37475723E-04
sigma(2 2)= -5.33044383E-03 sigma(3 1)= -4.04072157E-04
sigma(3 3)= -5.33044383E-03 sigma(2 1)= -4.04072157E-04
-Cartesian components of stress tensor (GPa) [Pressure= 1.4890E+02 GPa]
- sigma(1 1)= -1.33057136E+02 sigma(3 2)= 9.92887689E+00
- sigma(2 2)= -1.56827046E+02 sigma(3 1)= -1.18882113E+01
- sigma(3 3)= -1.56827046E+02 sigma(2 1)= -1.18882113E+01
------------------------------------------------------------
STRING METHOD:
Moving images of the cell...
================================================================================
STRING METHOD (SIMPLIFIED + EQUAL ARC + STEEPEST-DESCENT) - TIME STEP 2
================================================================================
--------------------------------------------------------------------------------
STRING METHOD - CELL # 2/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 2, image: 2, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0593932679071 -1.059E+00 1.099E-06 1.485E+00 1.762E-02 1.762E-02
ETOT 2 -1.0606978578241 -1.305E-03 1.018E-09 6.665E-03 5.346E-03 1.227E-02
ETOT 3 -1.0606996926052 -1.835E-06 7.230E-09 7.489E-05 2.072E-04 1.206E-02
ETOT 4 -1.0606997140422 -2.144E-08 9.467E-11 1.702E-08 3.435E-05 1.203E-02
ETOT 5 -1.0606997140463 -4.085E-12 2.165E-14 4.741E-12 6.671E-07 1.203E-02
ETOT 6 -1.0606997140463 -1.776E-15 1.832E-17 3.653E-15 9.855E-09 1.203E-02
At SCF step 6, forces are converged :
for the second time, max diff in force= 9.855E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.06587342E-03 sigma(3 2)= 9.47611406E-05
sigma(2 2)= -5.61601938E-03 sigma(3 1)= 1.49504477E-04
sigma(3 3)= -5.61601938E-03 sigma(2 1)= 1.49504477E-04
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 2, image: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -1.776E-15, res2: 3.653E-15, residm: 1.832E-17, diffor: 9.855E-09, }
etotal : -1.06069971E+00
entropy : 0.00000000E+00
fermie : 2.72938181E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.06587342E-03, 1.49504477E-04, 1.49504477E-04, ]
- [ 1.49504477E-04, -5.61601938E-03, 9.47611406E-05, ]
- [ 1.49504477E-04, 9.47611406E-05, -5.61601938E-03, ]
pressure_GPa: 1.5983E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 3.4439E-01, 2.2224E-01, 2.2224E-01, H]
cartesian_forces: # hartree/bohr
- [ 1.20287865E-02, 7.19777037E-03, 7.19777037E-03, ]
- [ -1.20287865E-02, -7.19777037E-03, -7.19777037E-03, ]
force_length_stats: {min: 1.57577759E-02, max: 1.57577759E-02, mean: 1.57577759E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.41246316
2 2.00000 2.45539822
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 36.352E-19; max= 18.317E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.344386368941 0.222237845192 0.222237845192
rms dE/dt= 2.7293E-02; max dE/dt= 3.6086E-02; dE/dt below (all hartree)
1 -0.036086359450 -0.021593311065 -0.021593311065
2 0.036086359575 0.021593311181 0.021593311181
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.54672425217773 0.35280960768600 0.35280960768600
cartesian forces (hartree/bohr) at end:
1 0.01202878650408 0.00719777037435 0.00719777037435
2 -0.01202878650408 -0.00719777037435 -0.00719777037435
frms,max,avg= 9.0977562E-03 1.2028787E-02 -2.084E-11 -1.941E-11 -1.941E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 0.61854501973852 0.37012420303295 0.37012420303295
2 -0.61854501973852 -0.37012420303295 -0.37012420303295
frms,max,avg= 4.6782539E-01 6.1854502E-01 -1.071E-09 -9.980E-10 -9.980E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.27294 Average Vxc (hartree)= -0.45119
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44215
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 2, image: 2, }
comment : Components of total free energy in Hartree
kinetic : 1.37060342811237E+00
hartree : 9.50969874870537E-02
xc : -7.87353141417893E-01
Ewald energy : -1.04707767155201E+00
psp_core : 6.22030071870939E-03
local_psp : -6.98189617394521E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06069971404629E+00
total_energy_eV : -2.88631070791058E+01
band_energy : -1.66611113894464E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.06587342E-03 sigma(3 2)= 9.47611406E-05
sigma(2 2)= -5.61601938E-03 sigma(3 1)= 1.49504477E-04
sigma(3 3)= -5.61601938E-03 sigma(2 1)= 1.49504477E-04
-Cartesian components of stress tensor (GPa) [Pressure= 1.5983E+02 GPa]
- sigma(1 1)= -1.49043117E+02 sigma(3 2)= 2.78796854E+00
- sigma(2 2)= -1.65228967E+02 sigma(3 1)= 4.39857283E+00
- sigma(3 3)= -1.65228967E+02 sigma(2 1)= 4.39857283E+00
--------------------------------------------------------------------------------
STRING METHOD - CELL # 3/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 2, image: 3, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0546396566773 -1.055E+00 2.938E-06 6.942E-01 1.539E-02 1.539E-02
ETOT 2 -1.0551336255755 -4.940E-04 2.588E-10 5.561E-03 2.252E-03 1.514E-02
ETOT 3 -1.0551361055312 -2.480E-06 1.126E-08 1.612E-05 1.232E-04 1.518E-02
ETOT 4 -1.0551361095544 -4.023E-09 4.223E-11 1.109E-08 6.059E-06 1.518E-02
ETOT 5 -1.0551361095574 -3.038E-12 2.216E-14 3.667E-12 5.823E-07 1.518E-02
ETOT 6 -1.0551361095574 -5.551E-15 5.458E-18 2.085E-15 1.130E-08 1.518E-02
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.130E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.70668940E-03 sigma(3 2)= 2.65887508E-04
sigma(2 2)= -5.60496767E-03 sigma(3 1)= 2.23800000E-04
sigma(3 3)= -5.60496767E-03 sigma(2 1)= 2.23800000E-04
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 2, image: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -5.551E-15, res2: 2.085E-15, residm: 5.458E-18, diffor: 1.130E-08, }
etotal : -1.05513611E+00
entropy : 0.00000000E+00
fermie : 3.02344738E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.70668940E-03, 2.23800000E-04, 2.23800000E-04, ]
- [ 2.23800000E-04, -5.60496767E-03, 2.65887508E-04, ]
- [ 2.23800000E-04, 2.65887508E-04, -5.60496767E-03, ]
pressure_GPa: 1.4629E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 4.4890E-01, 2.2565E-01, 2.2565E-01, H]
cartesian_forces: # hartree/bohr
- [ 1.30040788E-02, 1.51818889E-02, 1.51818889E-02, ]
- [ -1.30040788E-02, -1.51818889E-02, -1.51818889E-02, ]
force_length_stats: {min: 2.51015053E-02, max: 2.51015053E-02, mean: 2.51015053E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.42422303
2 2.00000 2.46856968
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 13.472E-19; max= 54.583E-19
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.448896308086 0.225645856576 0.225645856576
rms dE/dt= 4.3477E-02; max dE/dt= 4.5546E-02; dE/dt below (all hartree)
1 -0.039012236340 -0.045545666678 -0.045545666678
2 0.039012236383 0.045545666815 0.045545666815
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.71263708577840 0.35821993353857 0.35821993353857
cartesian forces (hartree/bohr) at end:
1 0.01300407878711 0.01518188891549 0.01518188891549
2 -0.01300407878711 -0.01518188891549 -0.01518188891549
frms,max,avg= 1.4492361E-02 1.5181889E-02 -7.133E-12 -2.291E-11 -2.291E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 0.66869656114761 0.78068405118978 0.78068405118978
2 -0.66869656114761 -0.78068405118978 -0.78068405118978
frms,max,avg= 7.4522709E-01 7.8068405E-01 -3.668E-10 -1.178E-09 -1.178E-09 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.30234 Average Vxc (hartree)= -0.45558
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.43536
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 2, image: 3, }
comment : Components of total free energy in Hartree
kinetic : 1.30411456053222E+00
hartree : 6.87705394557718E-02
xc : -7.71146225561125E-01
Ewald energy : -1.09888795116352E+00
psp_core : 6.22030071870939E-03
local_psp : -5.64207333539493E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05513610955744E+00
total_energy_eV : -2.87117137017145E+01
band_energy : -1.30355531067067E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.70668940E-03 sigma(3 2)= 2.65887508E-04
sigma(2 2)= -5.60496767E-03 sigma(3 1)= 2.23800000E-04
sigma(3 3)= -5.60496767E-03 sigma(2 1)= 2.23800000E-04
-Cartesian components of stress tensor (GPa) [Pressure= 1.4629E+02 GPa]
- sigma(1 1)= -1.09054549E+02 sigma(3 2)= 7.82267923E+00
- sigma(2 2)= -1.64903815E+02 sigma(3 1)= 6.58442221E+00
- sigma(3 3)= -1.64903815E+02 sigma(2 1)= 6.58442221E+00
--------------------------------------------------------------------------------
STRING METHOD - CELL # 4/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 2, image: 4, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0546398457032 -1.055E+00 2.405E-06 6.942E-01 1.537E-02 1.537E-02
ETOT 2 -1.0551336249273 -4.938E-04 2.574E-10 5.562E-03 2.239E-03 1.514E-02
ETOT 3 -1.0551361055360 -2.481E-06 1.127E-08 1.611E-05 1.233E-04 1.518E-02
ETOT 4 -1.0551361095550 -4.019E-09 4.232E-11 1.105E-08 6.057E-06 1.518E-02
ETOT 5 -1.0551361095580 -3.029E-12 2.211E-14 3.648E-12 5.822E-07 1.518E-02
ETOT 6 -1.0551361095580 -1.554E-15 5.470E-18 2.107E-15 1.124E-08 1.518E-02
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.124E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.70668940E-03 sigma(3 2)= 2.65887508E-04
sigma(2 2)= -5.60496767E-03 sigma(3 1)= -2.23800000E-04
sigma(3 3)= -5.60496767E-03 sigma(2 1)= -2.23800000E-04
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 2, image: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -1.554E-15, res2: 2.107E-15, residm: 5.470E-18, diffor: 1.124E-08, }
etotal : -1.05513611E+00
entropy : 0.00000000E+00
fermie : 3.02344738E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.70668940E-03, -2.23800000E-04, -2.23800000E-04, ]
- [ -2.23800000E-04, -5.60496767E-03, 2.65887508E-04, ]
- [ -2.23800000E-04, 2.65887508E-04, -5.60496767E-03, ]
pressure_GPa: 1.4629E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 5.5110E-01, 2.2565E-01, 2.2565E-01, H]
cartesian_forces: # hartree/bohr
- [ -1.30040788E-02, 1.51818889E-02, 1.51818889E-02, ]
- [ 1.30040788E-02, -1.51818889E-02, -1.51818889E-02, ]
force_length_stats: {min: 2.51015053E-02, max: 2.51015053E-02, mean: 2.51015053E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.42422303
2 2.00000 2.46856968
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 13.483E-19; max= 54.695E-19
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.551103691916 0.225645856570 0.225645856570
rms dE/dt= 4.3477E-02; max dE/dt= 4.5546E-02; dE/dt below (all hartree)
1 0.039012236338 -0.045545666690 -0.045545666690
2 -0.039012236345 0.045545666793 0.045545666793
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.87489453999517 0.35821993352957 0.35821993352957
cartesian forces (hartree/bohr) at end:
1 -0.01300407878050 0.01518188891385 0.01518188891385
2 0.01300407878050 -0.01518188891385 -0.01518188891385
frms,max,avg= 1.4492361E-02 1.5181889E-02 1.052E-12 -1.731E-11 -1.731E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.66869656080736 0.78068405110558 0.78068405110558
2 0.66869656080736 -0.78068405110558 -0.78068405110558
frms,max,avg= 7.4522709E-01 7.8068405E-01 5.410E-11 -8.899E-10 -8.899E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.30234 Average Vxc (hartree)= -0.45558
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.43572
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 2, image: 4, }
comment : Components of total free energy in Hartree
kinetic : 1.30411456054362E+00
hartree : 6.87705394601490E-02
xc : -7.71146225563881E-01
Ewald energy : -1.09888795115850E+00
psp_core : 6.22030071870939E-03
local_psp : -5.64207333558126E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05513610955803E+00
total_energy_eV : -2.87117137017305E+01
band_energy : -1.30355531101428E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.70668940E-03 sigma(3 2)= 2.65887508E-04
sigma(2 2)= -5.60496767E-03 sigma(3 1)= -2.23800000E-04
sigma(3 3)= -5.60496767E-03 sigma(2 1)= -2.23800000E-04
-Cartesian components of stress tensor (GPa) [Pressure= 1.4629E+02 GPa]
- sigma(1 1)= -1.09054549E+02 sigma(3 2)= 7.82267923E+00
- sigma(2 2)= -1.64903815E+02 sigma(3 1)= -6.58442222E+00
- sigma(3 3)= -1.64903815E+02 sigma(2 1)= -6.58442222E+00
--------------------------------------------------------------------------------
STRING METHOD - CELL # 5/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 2, image: 5, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0593936769326 -1.059E+00 9.025E-07 1.485E+00 1.761E-02 1.761E-02
ETOT 2 -1.0606978571446 -1.304E-03 1.017E-09 6.666E-03 5.338E-03 1.227E-02
ETOT 3 -1.0606996926187 -1.835E-06 7.221E-09 7.486E-05 2.073E-04 1.206E-02
ETOT 4 -1.0606997140425 -2.142E-08 9.459E-11 1.701E-08 3.434E-05 1.203E-02
ETOT 5 -1.0606997140466 -4.084E-12 2.169E-14 4.739E-12 6.670E-07 1.203E-02
ETOT 6 -1.0606997140466 -1.776E-15 1.835E-17 3.645E-15 9.855E-09 1.203E-02
At SCF step 6, forces are converged :
for the second time, max diff in force= 9.855E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.06587342E-03 sigma(3 2)= 9.47611405E-05
sigma(2 2)= -5.61601938E-03 sigma(3 1)= -1.49504477E-04
sigma(3 3)= -5.61601938E-03 sigma(2 1)= -1.49504477E-04
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 2, image: 5, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -1.776E-15, res2: 3.645E-15, residm: 1.835E-17, diffor: 9.855E-09, }
etotal : -1.06069971E+00
entropy : 0.00000000E+00
fermie : 2.72938181E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.06587342E-03, -1.49504477E-04, -1.49504477E-04, ]
- [ -1.49504477E-04, -5.61601938E-03, 9.47611405E-05, ]
- [ -1.49504477E-04, 9.47611405E-05, -5.61601938E-03, ]
pressure_GPa: 1.5983E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 6.5561E-01, 2.2224E-01, 2.2224E-01, H]
cartesian_forces: # hartree/bohr
- [ -1.20287865E-02, 7.19777037E-03, 7.19777037E-03, ]
- [ 1.20287865E-02, -7.19777037E-03, -7.19777037E-03, ]
force_length_stats: {min: 1.57577759E-02, max: 1.57577759E-02, mean: 1.57577759E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.41246316
2 2.00000 2.45539822
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 36.357E-19; max= 18.349E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.655613631063 0.222237845189 0.222237845189
rms dE/dt= 2.7293E-02; max dE/dt= 3.6086E-02; dE/dt below (all hartree)
1 0.036086359458 -0.021593311069 -0.021593311069
2 -0.036086359556 0.021593311163 0.021593311163
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.04080737359781 0.35280960767987 0.35280960767987
cartesian forces (hartree/bohr) at end:
1 -0.01202878650235 0.00719777037198 0.00719777037198
2 0.01202878650235 -0.00719777037198 -0.00719777037198
frms,max,avg= 9.0977562E-03 1.2028787E-02 1.629E-11 -1.573E-11 -1.573E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.61854501964986 0.37012420291120 0.37012420291120
2 0.61854501964986 -0.37012420291120 -0.37012420291120
frms,max,avg= 4.6782539E-01 6.1854502E-01 8.374E-10 -8.088E-10 -8.088E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.27294 Average Vxc (hartree)= -0.45119
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44306
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 2, image: 5, }
comment : Components of total free energy in Hartree
kinetic : 1.37060342811597E+00
hartree : 9.50969874887447E-02
xc : -7.87353141418888E-01
Ewald energy : -1.04707767154512E+00
psp_core : 6.22030071870939E-03
local_psp : -6.98189617406003E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06069971404659E+00
total_energy_eV : -2.88631070791139E+01
band_energy : -1.66611113888269E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.06587342E-03 sigma(3 2)= 9.47611405E-05
sigma(2 2)= -5.61601938E-03 sigma(3 1)= -1.49504477E-04
sigma(3 3)= -5.61601938E-03 sigma(2 1)= -1.49504477E-04
-Cartesian components of stress tensor (GPa) [Pressure= 1.5983E+02 GPa]
- sigma(1 1)= -1.49043117E+02 sigma(3 2)= 2.78796854E+00
- sigma(2 2)= -1.65228967E+02 sigma(3 1)= -4.39857282E+00
- sigma(3 3)= -1.65228967E+02 sigma(2 1)= -4.39857282E+00
------------------------------------------------------------
STRING METHOD:
Average[Abs(Etotal(t)-Etotal(t-dt))]= 3.095E-03 Hartree
Moving images of the cell...
================================================================================
STRING METHOD (SIMPLIFIED + EQUAL ARC + STEEPEST-DESCENT) - TIME STEP 3
================================================================================
--------------------------------------------------------------------------------
STRING METHOD - CELL # 2/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 3, image: 2, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0595902766161 -1.060E+00 9.275E-07 1.769E+00 8.433E-03 8.433E-03
ETOT 2 -1.0611727443808 -1.582E-03 1.045E-09 7.662E-03 6.556E-03 1.877E-03
ETOT 3 -1.0611746627735 -1.918E-06 7.088E-09 1.010E-04 2.201E-04 1.657E-03
ETOT 4 -1.0611746920168 -2.924E-08 1.365E-10 2.153E-08 4.289E-05 1.614E-03
ETOT 5 -1.0611746920217 -4.974E-12 2.624E-14 5.825E-12 7.192E-07 1.613E-03
ETOT 6 -1.0611746920217 2.442E-15 1.383E-17 4.657E-15 1.019E-08 1.613E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.019E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.55684512E-03 sigma(3 2)= -7.70013170E-05
sigma(2 2)= -5.75876476E-03 sigma(3 1)= -8.47649567E-05
sigma(3 3)= -5.75876476E-03 sigma(2 1)= -8.47649567E-05
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 3, image: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: 2.442E-15, res2: 4.657E-15, residm: 1.383E-17, diffor: 1.019E-08, }
etotal : -1.06117469E+00
entropy : 0.00000000E+00
fermie : 2.58797814E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.55684512E-03, -8.47649567E-05, -8.47649567E-05, ]
- [ -8.47649567E-05, -5.75876476E-03, -7.70013170E-05, ]
- [ -8.47649567E-05, -7.70013170E-05, -5.75876476E-03, ]
pressure_GPa: 1.6745E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 3.3702E-01, 2.0657E-01, 2.0657E-01, H]
cartesian_forces: # hartree/bohr
- [ 1.61338897E-03, -8.71337800E-04, -8.71337800E-04, ]
- [ -1.61338897E-03, 8.71337800E-04, 8.71337800E-04, ]
force_length_stats: {min: 2.03014361E-03, max: 2.03014361E-03, mean: 2.03014361E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.41570546
2 2.00000 2.46959846
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 37.304E-19; max= 13.826E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.337023401998 0.206568461762 0.206568461762
rms dE/dt= 3.5163E-03; max dE/dt= 4.8402E-03; dE/dt below (all hartree)
1 -0.004840166866 0.002614013441 0.002614013441
2 0.004840166930 -0.002614013360 -0.002614013360
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.53503530929606 0.32793396593366 0.32793396593366
cartesian forces (hartree/bohr) at end:
1 0.00161338896600 -0.00087133780027 -0.00087133780027
2 -0.00161338896600 0.00087133780027 0.00087133780027
frms,max,avg= 1.1721040E-03 1.6133890E-03 -1.068E-11 -1.352E-11 -1.352E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 0.08296378936317 -0.04480598742743 -0.04480598742743
2 -0.08296378936317 0.04480598742743 0.04480598742743
frms,max,avg= 6.0272004E-02 8.2963789E-02 -5.490E-10 -6.951E-10 -6.951E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25880 Average Vxc (hartree)= -0.44945
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44609
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 3, image: 2, }
comment : Components of total free energy in Hartree
kinetic : 1.39654273092676E+00
hartree : 1.05337159034390E-01
xc : -7.93579133138404E-01
Ewald energy : -1.02260451533087E+00
psp_core : 6.22030071870939E-03
local_psp : -7.53091234232316E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06117469202174E+00
total_energy_eV : -2.88760318871207E+01
band_energy : -1.83319449829210E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.55684512E-03 sigma(3 2)= -7.70013170E-05
sigma(2 2)= -5.75876476E-03 sigma(3 1)= -8.47649567E-05
sigma(3 3)= -5.75876476E-03 sigma(2 1)= -8.47649567E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6745E+02 GPa]
- sigma(1 1)= -1.63488000E+02 sigma(3 2)= -2.26545658E+00
- sigma(2 2)= -1.69428680E+02 sigma(3 1)= -2.49387071E+00
- sigma(3 3)= -1.69428680E+02 sigma(2 1)= -2.49387071E+00
--------------------------------------------------------------------------------
STRING METHOD - CELL # 3/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 3, image: 3, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0566597250957 -1.057E+00 2.782E-06 8.358E-01 1.612E-02 1.612E-02
ETOT 2 -1.0572620078558 -6.023E-04 3.908E-10 6.662E-03 3.106E-03 1.302E-02
ETOT 3 -1.0572648197673 -2.812E-06 1.087E-08 2.339E-05 1.542E-04 1.286E-02
ETOT 4 -1.0572648255867 -5.819E-09 5.455E-11 1.717E-08 8.726E-06 1.285E-02
ETOT 5 -1.0572648255913 -4.590E-12 3.242E-14 5.519E-12 6.283E-07 1.285E-02
ETOT 6 -1.0572648255913 -2.665E-15 8.560E-18 1.387E-15 1.460E-08 1.285E-02
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.460E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.91969060E-03 sigma(3 2)= 1.78681779E-04
sigma(2 2)= -5.72137290E-03 sigma(3 1)= 1.97039508E-04
sigma(3 3)= -5.72137290E-03 sigma(2 1)= 1.97039508E-04
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 3, image: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -2.665E-15, res2: 1.387E-15, residm: 8.560E-18, diffor: 1.460E-08, }
etotal : -1.05726483E+00
entropy : 0.00000000E+00
fermie : 2.89817800E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.91969060E-03, 1.97039508E-04, 1.97039508E-04, ]
- [ 1.97039508E-04, -5.72137290E-03, 1.78681779E-04, ]
- [ 1.97039508E-04, 1.78681779E-04, -5.72137290E-03, ]
pressure_GPa: 1.5066E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 4.4619E-01, 2.0042E-01, 2.0042E-01, H]
cartesian_forces: # hartree/bohr
- [ 1.28544150E-02, 1.14331813E-02, 1.14331813E-02, ]
- [ -1.28544150E-02, -1.14331813E-02, -1.14331813E-02, ]
force_length_stats: {min: 2.06560222E-02, max: 2.06560222E-02, mean: 2.06560222E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.44183895
2 2.00000 2.50946545
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 22.677E-19; max= 85.602E-19
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.446191758030 0.200415504104 0.200415504104
rms dE/dt= 3.5777E-02; max dE/dt= 3.8563E-02; dE/dt below (all hartree)
1 -0.038563245013 -0.034299543699 -0.034299543699
2 0.038563245042 0.034299543801 0.034299543801
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.70834352703062 0.31816595105899 0.31816595105899
cartesian forces (hartree/bohr) at end:
1 0.01285441500928 0.01143318125010 0.01143318125010
2 -0.01285441500928 -0.01143318125010 -0.01143318125010
frms,max,avg= 1.1925760E-02 1.2854415E-02 -4.878E-12 -1.704E-11 -1.704E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 0.66100054090616 0.58791776873085 0.58791776873085
2 -0.66100054090616 -0.58791776873085 -0.58791776873085
frms,max,avg= 6.1324718E-01 6.6100054E-01 -2.509E-10 -8.760E-10 -8.760E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.28982 Average Vxc (hartree)= -0.45391
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.43942
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 3, image: 3, }
comment : Components of total free energy in Hartree
kinetic : 1.32422117481822E+00
hartree : 7.76644713554721E-02
xc : -7.76528713419428E-01
Ewald energy : -1.07763411922870E+00
psp_core : 6.22030071870939E-03
local_psp : -6.11207939835573E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05726482559130E+00
total_energy_eV : -2.87696390108409E+01
band_energy : -1.46571309277874E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.91969060E-03 sigma(3 2)= 1.78681779E-04
sigma(2 2)= -5.72137290E-03 sigma(3 1)= 1.97039508E-04
sigma(3 3)= -5.72137290E-03 sigma(2 1)= 1.97039508E-04
-Cartesian components of stress tensor (GPa) [Pressure= 1.5066E+02 GPa]
- sigma(1 1)= -1.15321260E+02 sigma(3 2)= 5.25699854E+00
- sigma(2 2)= -1.68328574E+02 sigma(3 1)= 5.79710148E+00
- sigma(3 3)= -1.68328574E+02 sigma(2 1)= 5.79710148E+00
--------------------------------------------------------------------------------
STRING METHOD - CELL # 4/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 3, image: 4, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0566599518053 -1.057E+00 2.566E-06 8.357E-01 1.611E-02 1.611E-02
ETOT 2 -1.0572620072905 -6.021E-04 3.889E-10 6.663E-03 3.092E-03 1.302E-02
ETOT 3 -1.0572648197744 -2.812E-06 1.087E-08 2.338E-05 1.544E-04 1.286E-02
ETOT 4 -1.0572648255869 -5.813E-09 5.463E-11 1.711E-08 8.723E-06 1.285E-02
ETOT 5 -1.0572648255915 -4.582E-12 3.237E-14 5.493E-12 6.283E-07 1.285E-02
ETOT 6 -1.0572648255915 -3.109E-15 8.678E-18 1.391E-15 1.454E-08 1.285E-02
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.454E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.91969060E-03 sigma(3 2)= 1.78681779E-04
sigma(2 2)= -5.72137290E-03 sigma(3 1)= -1.97039508E-04
sigma(3 3)= -5.72137290E-03 sigma(2 1)= -1.97039508E-04
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 3, image: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -3.109E-15, res2: 1.391E-15, residm: 8.678E-18, diffor: 1.454E-08, }
etotal : -1.05726483E+00
entropy : 0.00000000E+00
fermie : 2.89817800E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.91969060E-03, -1.97039508E-04, -1.97039508E-04, ]
- [ -1.97039508E-04, -5.72137290E-03, 1.78681779E-04, ]
- [ -1.97039508E-04, 1.78681779E-04, -5.72137290E-03, ]
pressure_GPa: 1.5066E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 5.5381E-01, 2.0042E-01, 2.0042E-01, H]
cartesian_forces: # hartree/bohr
- [ -1.28544150E-02, 1.14331812E-02, 1.14331812E-02, ]
- [ 1.28544150E-02, -1.14331812E-02, -1.14331812E-02, ]
force_length_stats: {min: 2.06560222E-02, max: 2.06560222E-02, mean: 2.06560222E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.44183895
2 2.00000 2.50946545
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 22.466E-19; max= 86.779E-19
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.553808241971 0.200415504101 0.200415504101
rms dE/dt= 3.5777E-02; max dE/dt= 3.8563E-02; dE/dt below (all hartree)
1 0.038563245013 -0.034299543713 -0.034299543713
2 -0.038563245003 0.034299543785 0.034299543785
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.87918809874049 0.31816595105495 0.31816595105495
cartesian forces (hartree/bohr) at end:
1 -0.01285441500269 0.01143318124964 0.01143318124964
2 0.01285441500269 -0.01143318124964 -0.01143318124964
frms,max,avg= 1.1925760E-02 1.2854415E-02 -1.525E-12 -1.201E-11 -1.201E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.66100054056740 0.58791776870702 0.58791776870702
2 0.66100054056740 -0.58791776870702 -0.58791776870702
frms,max,avg= 6.1324718E-01 6.6100054E-01 -7.843E-11 -6.178E-10 -6.178E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.28982 Average Vxc (hartree)= -0.45391
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.43979
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 3, image: 4, }
comment : Components of total free energy in Hartree
kinetic : 1.32422117482683E+00
hartree : 7.76644713585237E-02
xc : -7.76528713421368E-01
Ewald energy : -1.07763411922639E+00
psp_core : 6.22030071870939E-03
local_psp : -6.11207939847811E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05726482559150E+00
total_energy_eV : -2.87696390108464E+01
band_energy : -1.46571309306556E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.91969060E-03 sigma(3 2)= 1.78681779E-04
sigma(2 2)= -5.72137290E-03 sigma(3 1)= -1.97039508E-04
sigma(3 3)= -5.72137290E-03 sigma(2 1)= -1.97039508E-04
-Cartesian components of stress tensor (GPa) [Pressure= 1.5066E+02 GPa]
- sigma(1 1)= -1.15321260E+02 sigma(3 2)= 5.25699854E+00
- sigma(2 2)= -1.68328574E+02 sigma(3 1)= -5.79710148E+00
- sigma(3 3)= -1.68328574E+02 sigma(2 1)= -5.79710148E+00
--------------------------------------------------------------------------------
STRING METHOD - CELL # 5/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 3, image: 5, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0595908547463 -1.060E+00 7.850E-07 1.769E+00 8.424E-03 8.424E-03
ETOT 2 -1.0611727436993 -1.582E-03 1.044E-09 7.663E-03 6.547E-03 1.877E-03
ETOT 3 -1.0611746627916 -1.919E-06 7.081E-09 1.009E-04 2.202E-04 1.657E-03
ETOT 4 -1.0611746920168 -2.923E-08 1.364E-10 2.153E-08 4.289E-05 1.614E-03
ETOT 5 -1.0611746920217 -4.972E-12 2.611E-14 5.828E-12 7.188E-07 1.613E-03
ETOT 6 -1.0611746920217 1.776E-15 1.393E-17 4.659E-15 1.020E-08 1.613E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.020E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.55684512E-03 sigma(3 2)= -7.70013171E-05
sigma(2 2)= -5.75876476E-03 sigma(3 1)= 8.47649569E-05
sigma(3 3)= -5.75876476E-03 sigma(2 1)= 8.47649569E-05
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 3, image: 5, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: 1.776E-15, res2: 4.659E-15, residm: 1.393E-17, diffor: 1.020E-08, }
etotal : -1.06117469E+00
entropy : 0.00000000E+00
fermie : 2.58797814E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.55684512E-03, 8.47649569E-05, 8.47649569E-05, ]
- [ 8.47649569E-05, -5.75876476E-03, -7.70013171E-05, ]
- [ 8.47649569E-05, -7.70013171E-05, -5.75876476E-03, ]
pressure_GPa: 1.6745E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 6.6298E-01, 2.0657E-01, 2.0657E-01, H]
cartesian_forces: # hartree/bohr
- [ -1.61338896E-03, -8.71337802E-04, -8.71337802E-04, ]
- [ 1.61338896E-03, 8.71337802E-04, 8.71337802E-04, ]
force_length_stats: {min: 2.03014361E-03, max: 2.03014361E-03, mean: 2.03014361E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.41570546
2 2.00000 2.46959846
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 37.633E-19; max= 13.933E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.662976598003 0.206568461761 0.206568461761
rms dE/dt= 3.5163E-03; max dE/dt= 4.8402E-03; dE/dt below (all hartree)
1 0.004840166856 0.002614013450 0.002614013450
2 -0.004840166924 -0.002614013361 -0.002614013361
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.05249631647439 0.32793396593283 0.32793396593283
cartesian forces (hartree/bohr) at end:
1 -0.00161338896349 -0.00087133780191 -0.00087133780191
2 0.00161338896349 0.00087133780191 0.00087133780191
frms,max,avg= 1.1721040E-03 1.6133890E-03 1.134E-11 -1.480E-11 -1.480E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.08296378923439 -0.04480598751150 -0.04480598751150
2 0.08296378923439 0.04480598751150 0.04480598751150
frms,max,avg= 6.0272004E-02 8.2963789E-02 5.829E-10 -7.609E-10 -7.609E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25880 Average Vxc (hartree)= -0.44945
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44702
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 3, image: 5, }
comment : Components of total free energy in Hartree
kinetic : 1.39654273091636E+00
hartree : 1.05337159031061E-01
xc : -7.93579133136275E-01
Ewald energy : -1.02260451532998E+00
psp_core : 6.22030071870939E-03
local_psp : -7.53091234221605E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06117469202173E+00
total_energy_eV : -2.88760318871206E+01
band_energy : -1.83319449791075E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.55684512E-03 sigma(3 2)= -7.70013171E-05
sigma(2 2)= -5.75876476E-03 sigma(3 1)= 8.47649569E-05
sigma(3 3)= -5.75876476E-03 sigma(2 1)= 8.47649569E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6745E+02 GPa]
- sigma(1 1)= -1.63488000E+02 sigma(3 2)= -2.26545658E+00
- sigma(2 2)= -1.69428680E+02 sigma(3 1)= 2.49387071E+00
- sigma(3 3)= -1.69428680E+02 sigma(2 1)= 2.49387071E+00
------------------------------------------------------------
STRING METHOD:
Average[Abs(Etotal(t)-Etotal(t-dt))]= 1.302E-03 Hartree
Moving images of the cell...
================================================================================
STRING METHOD (SIMPLIFIED + EQUAL ARC + STEEPEST-DESCENT) - TIME STEP 4
================================================================================
--------------------------------------------------------------------------------
STRING METHOD - CELL # 2/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 4, image: 2, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0595909240985 -1.060E+00 9.720E-07 1.745E+00 9.221E-03 9.221E-03
ETOT 2 -1.0611479444300 -1.557E-03 1.071E-09 7.633E-03 6.554E-03 2.667E-03
ETOT 3 -1.0611498778797 -1.933E-06 7.570E-09 9.911E-05 2.238E-04 2.443E-03
ETOT 4 -1.0611499065953 -2.872E-08 1.336E-10 2.147E-08 4.264E-05 2.400E-03
ETOT 5 -1.0611499066004 -5.025E-12 2.701E-14 5.700E-12 7.185E-07 2.400E-03
ETOT 6 -1.0611499066004 -3.331E-15 1.462E-17 4.474E-15 1.027E-08 2.400E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.027E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.51951948E-03 sigma(3 2)= -6.58422641E-05
sigma(2 2)= -5.75391855E-03 sigma(3 1)= -6.79378115E-05
sigma(3 3)= -5.75391855E-03 sigma(2 1)= -6.79378115E-05
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 4, image: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -3.331E-15, res2: 4.474E-15, residm: 1.462E-17, diffor: 1.027E-08, }
etotal : -1.06114991E+00
entropy : 0.00000000E+00
fermie : 2.59483041E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.51951948E-03, -6.79378115E-05, -6.79378115E-05, ]
- [ -6.79378115E-05, -5.75391855E-03, -6.58422641E-05, ]
- [ -6.79378115E-05, -6.58422641E-05, -5.75391855E-03, ]
pressure_GPa: 1.6699E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 3.4037E-01, 2.0535E-01, 2.0535E-01, H]
cartesian_forces: # hartree/bohr
- [ 2.39976414E-03, -3.98074379E-04, -3.98074379E-04, ]
- [ -2.39976414E-03, 3.98074379E-04, 3.98074379E-04, ]
force_length_stats: {min: 2.46491265E-03, max: 2.46491265E-03, mean: 2.46491265E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.41687021
2 2.00000 2.45720837
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 37.713E-19; max= 14.623E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.340372242753 0.205354112309 0.205354112309
rms dE/dt= 4.2694E-03; max dE/dt= 7.1993E-03; dE/dt below (all hartree)
1 -0.007199292378 0.001194223175 0.001194223175
2 0.007199292464 -0.001194223098 -0.001194223098
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.54035169990446 0.32600614777282 0.32600614777282
cartesian forces (hartree/bohr) at end:
1 0.00239976414034 -0.00039807437871 -0.00039807437871
2 -0.00239976414034 0.00039807437871 0.00039807437871
frms,max,avg= 1.4231180E-03 2.3997641E-03 -1.426E-11 -1.283E-11 -1.283E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 0.12340082327100 -0.02046980585723 -0.02046980585723
2 -0.12340082327100 0.02046980585723 0.02046980585723
frms,max,avg= 7.3179663E-02 1.2340082E-01 -7.332E-10 -6.597E-10 -6.597E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25948 Average Vxc (hartree)= -0.44954
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44597
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 4, image: 2, }
comment : Components of total free energy in Hartree
kinetic : 1.39485247251137E+00
hartree : 1.04720290785144E-01
xc : -7.93197803041389E-01
Ewald energy : -1.02381725707285E+00
psp_core : 6.22030071870939E-03
local_psp : -7.49927910501359E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06114990660037E+00
total_energy_eV : -2.88753574415059E+01
band_energy : -1.82576126619257E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.51951948E-03 sigma(3 2)= -6.58422641E-05
sigma(2 2)= -5.75391855E-03 sigma(3 1)= -6.79378115E-05
sigma(3 3)= -5.75391855E-03 sigma(2 1)= -6.79378115E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6699E+02 GPa]
- sigma(1 1)= -1.62389842E+02 sigma(3 2)= -1.93714596E+00
- sigma(2 2)= -1.69286100E+02 sigma(3 1)= -1.99879909E+00
- sigma(3 3)= -1.69286100E+02 sigma(2 1)= -1.99879909E+00
--------------------------------------------------------------------------------
STRING METHOD - CELL # 3/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 4, image: 3, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0578893295097 -1.058E+00 2.774E-06 9.635E-01 1.575E-02 1.575E-02
ETOT 2 -1.0585908734967 -7.015E-04 4.875E-10 7.661E-03 3.939E-03 1.181E-02
ETOT 3 -1.0585939688377 -3.095E-06 1.039E-08 3.125E-05 1.772E-04 1.163E-02
ETOT 4 -1.0585939766868 -7.849E-09 6.945E-11 2.350E-08 1.235E-05 1.162E-02
ETOT 5 -1.0585939766930 -6.145E-12 3.613E-14 8.259E-12 6.296E-07 1.162E-02
ETOT 6 -1.0585939766930 -1.776E-15 3.247E-17 3.113E-15 1.863E-08 1.162E-02
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.863E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.19036460E-03 sigma(3 2)= 1.02474381E-04
sigma(2 2)= -5.78844558E-03 sigma(3 1)= 1.52688688E-04
sigma(3 3)= -5.78844558E-03 sigma(2 1)= 1.52688688E-04
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 4, image: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -1.776E-15, res2: 3.113E-15, residm: 3.247E-17, diffor: 1.863E-08, }
etotal : -1.05859398E+00
entropy : 0.00000000E+00
fermie : 2.78792873E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.19036460E-03, 1.52688688E-04, 1.52688688E-04, ]
- [ 1.52688688E-04, -5.78844558E-03, 1.02474381E-04, ]
- [ 1.52688688E-04, 1.02474381E-04, -5.78844558E-03, ]
pressure_GPa: 1.5463E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 4.4442E-01, 1.7853E-01, 1.7853E-01, H]
cartesian_forces: # hartree/bohr
- [ 1.16188902E-02, 7.77357484E-03, 7.77357484E-03, ]
- [ -1.16188902E-02, -7.77357484E-03, -7.77357484E-03, ]
force_length_stats: {min: 1.59954850E-02, max: 1.59954850E-02, mean: 1.59954850E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.45485950
2 2.00000 2.49861392
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 74.310E-19; max= 32.472E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.444421696049 0.178531732266 0.178531732266
rms dE/dt= 2.7705E-02; max dE/dt= 3.4857E-02; dE/dt below (all hartree)
1 -0.034856670510 -0.023320724512 -0.023320724512
2 0.034856670530 0.023320724524 0.023320724524
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.70553349765641 0.28342477117521 0.28342477117521
cartesian forces (hartree/bohr) at end:
1 0.01161889017335 0.00777357483929 0.00777357483929
2 -0.01161889017335 -0.00777357483929 -0.00777357483929
frms,max,avg= 9.2349976E-03 1.1618890E-02 -3.207E-12 -1.971E-12 -1.971E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 0.59746730471771 0.39973325661548 0.39973325661548
2 -0.59746730471771 -0.39973325661548 -0.39973325661548
frms,max,avg= 4.7488263E-01 5.9746730E-01 -1.649E-10 -1.014E-10 -1.014E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.27879 Average Vxc (hartree)= -0.45249
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44307
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 4, image: 3, }
comment : Components of total free energy in Hartree
kinetic : 1.34180565607911E+00
hartree : 8.52409989908335E-02
xc : -7.81114362022478E-01
Ewald energy : -1.05869703935626E+00
psp_core : 6.22030071870939E-03
local_psp : -6.52049531102894E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05859397669297E+00
total_energy_eV : -2.88058070516764E+01
band_energy : -1.60732707306025E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.19036460E-03 sigma(3 2)= 1.02474381E-04
sigma(2 2)= -5.78844558E-03 sigma(3 1)= 1.52688688E-04
sigma(3 3)= -5.78844558E-03 sigma(2 1)= 1.52688688E-04
-Cartesian components of stress tensor (GPa) [Pressure= 1.5463E+02 GPa]
- sigma(1 1)= -1.23284762E+02 sigma(3 2)= 3.01489986E+00
- sigma(2 2)= -1.70301920E+02 sigma(3 1)= 4.49225554E+00
- sigma(3 3)= -1.70301920E+02 sigma(2 1)= 4.49225554E+00
--------------------------------------------------------------------------------
STRING METHOD - CELL # 4/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 4, image: 4, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0578895973929 -1.058E+00 2.718E-06 9.635E-01 1.573E-02 1.573E-02
ETOT 2 -1.0585908730105 -7.013E-04 4.851E-10 7.662E-03 3.924E-03 1.181E-02
ETOT 3 -1.0585939688476 -3.096E-06 1.039E-08 3.123E-05 1.774E-04 1.163E-02
ETOT 4 -1.0585939766868 -7.839E-09 6.951E-11 2.343E-08 1.234E-05 1.162E-02
ETOT 5 -1.0585939766929 -6.125E-12 3.618E-14 8.229E-12 6.294E-07 1.162E-02
ETOT 6 -1.0585939766930 -2.887E-15 3.237E-17 3.102E-15 1.860E-08 1.162E-02
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.860E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.19036460E-03 sigma(3 2)= 1.02474381E-04
sigma(2 2)= -5.78844558E-03 sigma(3 1)= -1.52688688E-04
sigma(3 3)= -5.78844558E-03 sigma(2 1)= -1.52688688E-04
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 4, image: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -2.887E-15, res2: 3.102E-15, residm: 3.237E-17, diffor: 1.860E-08, }
etotal : -1.05859398E+00
entropy : 0.00000000E+00
fermie : 2.78792873E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.19036460E-03, -1.52688688E-04, -1.52688688E-04, ]
- [ -1.52688688E-04, -5.78844558E-03, 1.02474381E-04, ]
- [ -1.52688688E-04, 1.02474381E-04, -5.78844558E-03, ]
pressure_GPa: 1.5463E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 5.5558E-01, 1.7853E-01, 1.7853E-01, H]
cartesian_forces: # hartree/bohr
- [ -1.16188902E-02, 7.77357484E-03, 7.77357484E-03, ]
- [ 1.16188902E-02, -7.77357484E-03, -7.77357484E-03, ]
force_length_stats: {min: 1.59954850E-02, max: 1.59954850E-02, mean: 1.59954850E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.45485950
2 2.00000 2.49861392
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 73.918E-19; max= 32.367E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.555578303950 0.178531732265 0.178531732265
rms dE/dt= 2.7705E-02; max dE/dt= 3.4857E-02; dE/dt below (all hartree)
1 0.034856670515 -0.023320724511 -0.023320724511
2 -0.034856670526 0.023320724523 0.023320724523
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.88199812811182 0.28342477117444 0.28342477117444
cartesian forces (hartree/bohr) at end:
1 -0.01161889017353 0.00777357483902 0.00777357483902
2 0.01161889017353 -0.00777357483902 -0.00777357483902
frms,max,avg= 9.2349976E-03 1.1618890E-02 1.845E-12 -2.067E-12 -2.067E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.59746730472698 0.39973325660153 0.39973325660153
2 0.59746730472698 -0.39973325660153 -0.39973325660153
frms,max,avg= 4.7488263E-01 5.9746730E-01 9.489E-11 -1.063E-10 -1.063E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.27879 Average Vxc (hartree)= -0.45249
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44345
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 4, image: 4, }
comment : Components of total free energy in Hartree
kinetic : 1.34180565608163E+00
hartree : 8.52409989917048E-02
xc : -7.81114362023045E-01
Ewald energy : -1.05869703935623E+00
psp_core : 6.22030071870939E-03
local_psp : -6.52049531105729E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05859397669295E+00
total_energy_eV : -2.88058070516758E+01
band_energy : -1.60732707315300E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.19036460E-03 sigma(3 2)= 1.02474381E-04
sigma(2 2)= -5.78844558E-03 sigma(3 1)= -1.52688688E-04
sigma(3 3)= -5.78844558E-03 sigma(2 1)= -1.52688688E-04
-Cartesian components of stress tensor (GPa) [Pressure= 1.5463E+02 GPa]
- sigma(1 1)= -1.23284762E+02 sigma(3 2)= 3.01489986E+00
- sigma(2 2)= -1.70301920E+02 sigma(3 1)= -4.49225554E+00
- sigma(3 3)= -1.70301920E+02 sigma(2 1)= -4.49225554E+00
--------------------------------------------------------------------------------
STRING METHOD - CELL # 5/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 4, image: 5, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0595914566119 -1.060E+00 8.368E-07 1.745E+00 9.212E-03 9.212E-03
ETOT 2 -1.0611479438073 -1.556E-03 1.071E-09 7.634E-03 6.545E-03 2.667E-03
ETOT 3 -1.0611498778965 -1.934E-06 7.563E-09 9.907E-05 2.239E-04 2.443E-03
ETOT 4 -1.0611499065953 -2.870E-08 1.336E-10 2.146E-08 4.263E-05 2.400E-03
ETOT 5 -1.0611499066003 -5.022E-12 2.688E-14 5.703E-12 7.181E-07 2.400E-03
ETOT 6 -1.0611499066003 2.220E-16 1.472E-17 4.476E-15 1.028E-08 2.400E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.028E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.51951948E-03 sigma(3 2)= -6.58422642E-05
sigma(2 2)= -5.75391855E-03 sigma(3 1)= 6.79378117E-05
sigma(3 3)= -5.75391855E-03 sigma(2 1)= 6.79378117E-05
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 4, image: 5, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: 2.220E-16, res2: 4.476E-15, residm: 1.472E-17, diffor: 1.028E-08, }
etotal : -1.06114991E+00
entropy : 0.00000000E+00
fermie : 2.59483041E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.51951948E-03, 6.79378117E-05, 6.79378117E-05, ]
- [ 6.79378117E-05, -5.75391855E-03, -6.58422642E-05, ]
- [ 6.79378117E-05, -6.58422642E-05, -5.75391855E-03, ]
pressure_GPa: 1.6699E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 6.5963E-01, 2.0535E-01, 2.0535E-01, H]
cartesian_forces: # hartree/bohr
- [ -2.39976414E-03, -3.98074378E-04, -3.98074378E-04, ]
- [ 2.39976414E-03, 3.98074378E-04, 3.98074378E-04, ]
force_length_stats: {min: 2.46491265E-03, max: 2.46491265E-03, mean: 2.46491265E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.41687021
2 2.00000 2.45720837
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 38.032E-19; max= 14.719E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.659627757244 0.205354112312 0.205354112312
rms dE/dt= 4.2694E-03; max dE/dt= 7.1993E-03; dE/dt below (all hartree)
1 0.007199292379 0.001194223176 0.001194223176
2 -0.007199292466 -0.001194223092 -0.001194223092
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.04717992586061 0.32600614777672 0.32600614777672
cartesian forces (hartree/bohr) at end:
1 -0.00239976414081 -0.00039807437813 -0.00039807437813
2 0.00239976414081 0.00039807437813 0.00039807437813
frms,max,avg= 1.4231180E-03 2.3997641E-03 1.463E-11 -1.404E-11 -1.404E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.12340082329494 -0.02046980582728 -0.02046980582728
2 0.12340082329494 0.02046980582728 0.02046980582728
frms,max,avg= 7.3179663E-02 1.2340082E-01 7.525E-10 -7.218E-10 -7.218E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25948 Average Vxc (hartree)= -0.44954
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44689
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 4, image: 5, }
comment : Components of total free energy in Hartree
kinetic : 1.39485247249490E+00
hartree : 1.04720290779386E-01
xc : -7.93197803037795E-01
Ewald energy : -1.02381725707842E+00
psp_core : 6.22030071870939E-03
local_psp : -7.49927910477132E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06114990660035E+00
total_energy_eV : -2.88753574415052E+01
band_energy : -1.82576126580377E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.51951948E-03 sigma(3 2)= -6.58422642E-05
sigma(2 2)= -5.75391855E-03 sigma(3 1)= 6.79378117E-05
sigma(3 3)= -5.75391855E-03 sigma(2 1)= 6.79378117E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6699E+02 GPa]
- sigma(1 1)= -1.62389842E+02 sigma(3 2)= -1.93714597E+00
- sigma(2 2)= -1.69286100E+02 sigma(3 1)= 1.99879909E+00
- sigma(3 3)= -1.69286100E+02 sigma(2 1)= 1.99879909E+00
------------------------------------------------------------
STRING METHOD:
Average[Abs(Etotal(t)-Etotal(t-dt))]= 6.770E-04 Hartree
Moving images of the cell...
================================================================================
STRING METHOD (SIMPLIFIED + EQUAL ARC + STEEPEST-DESCENT) - TIME STEP 5
================================================================================
--------------------------------------------------------------------------------
STRING METHOD - CELL # 2/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 5, image: 2, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0595546400960 -1.060E+00 9.960E-07 1.757E+00 8.624E-03 8.624E-03
ETOT 2 -1.0611218689815 -1.567E-03 1.092E-09 7.730E-03 6.700E-03 1.923E-03
ETOT 3 -1.0611238294004 -1.960E-06 7.939E-09 1.007E-04 2.282E-04 1.695E-03
ETOT 4 -1.0611238586099 -2.921E-08 1.356E-10 2.201E-08 4.332E-05 1.652E-03
ETOT 5 -1.0611238586151 -5.184E-12 2.927E-14 5.683E-12 7.262E-07 1.651E-03
ETOT 6 -1.0611238586151 -2.220E-15 1.412E-17 4.439E-15 1.029E-08 1.651E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.029E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.55173567E-03 sigma(3 2)= -7.65510798E-05
sigma(2 2)= -5.76536568E-03 sigma(3 1)= -8.35211645E-05
sigma(3 3)= -5.76536568E-03 sigma(2 1)= -8.35211645E-05
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 5, image: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -2.220E-15, res2: 4.439E-15, residm: 1.412E-17, diffor: 1.029E-08, }
etotal : -1.06112386E+00
entropy : 0.00000000E+00
fermie : 2.58428385E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.55173567E-03, -8.35211645E-05, -8.35211645E-05, ]
- [ -8.35211645E-05, -5.76536568E-03, -7.65510798E-05, ]
- [ -8.35211645E-05, -7.65510798E-05, -5.76536568E-03, ]
pressure_GPa: 1.6753E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 3.4261E-01, 2.0240E-01, 2.0240E-01, H]
cartesian_forces: # hartree/bohr
- [ 1.65148424E-03, -1.00498019E-03, -1.00498019E-03, ]
- [ -1.65148424E-03, 1.00498019E-03, 1.00498019E-03, ]
force_length_stats: {min: 2.17884615E-03, max: 2.17884615E-03, mean: 2.17884615E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.41825343
2 2.00000 2.45177932
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 34.834E-19; max= 14.115E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.342605546888 0.202396811748 0.202396811748
rms dE/dt= 3.7739E-03; max dE/dt= 4.9545E-03; dE/dt below (all hartree)
1 -0.004954452663 0.003014940595 0.003014940595
2 0.004954452761 -0.003014940527 -0.003014940527
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.54389714084843 0.32131133960499 0.32131133960499
cartesian forces (hartree/bohr) at end:
1 0.00165148423722 -0.00100498018694 -0.00100498018694
2 -0.00165148423722 0.00100498018694 0.00100498018694
frms,max,avg= 1.2579574E-03 1.6514842E-03 -1.630E-11 -1.140E-11 -1.140E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 0.08492272680730 -0.05167815468000 -0.05167815468000
2 -0.08492272680730 0.05167815468000 0.05167815468000
frms,max,avg= 6.4686765E-02 8.4922727E-02 -8.381E-10 -5.864E-10 -5.864E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25843 Average Vxc (hartree)= -0.44942
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44634
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 5, image: 2, }
comment : Components of total free energy in Hartree
kinetic : 1.39638403820590E+00
hartree : 1.05359364829097E-01
xc : -7.93579921837641E-01
Ewald energy : -1.02196893393582E+00
psp_core : 6.22030071870939E-03
local_psp : -7.53538706595350E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06112385861510E+00
total_energy_eV : -2.88746486397799E+01
band_energy : -1.83881984741492E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.55173567E-03 sigma(3 2)= -7.65510798E-05
sigma(2 2)= -5.76536568E-03 sigma(3 1)= -8.35211645E-05
sigma(3 3)= -5.76536568E-03 sigma(2 1)= -8.35211645E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6753E+02 GPa]
- sigma(1 1)= -1.63337675E+02 sigma(3 2)= -2.25221014E+00
- sigma(2 2)= -1.69622886E+02 sigma(3 1)= -2.45727708E+00
- sigma(3 3)= -1.69622886E+02 sigma(2 1)= -2.45727708E+00
--------------------------------------------------------------------------------
STRING METHOD - CELL # 3/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 5, image: 3, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0585213618464 -1.059E+00 2.861E-06 1.075E+00 1.492E-02 1.492E-02
ETOT 2 -1.0593140748454 -7.927E-04 5.493E-10 8.445E-03 4.778E-03 1.015E-02
ETOT 3 -1.0593173652040 -3.290E-06 9.842E-09 3.950E-05 1.957E-04 9.951E-03
ETOT 4 -1.0593173753206 -1.012E-08 7.904E-11 3.011E-08 1.512E-05 9.936E-03
ETOT 5 -1.0593173753285 -7.923E-12 4.545E-14 1.010E-11 6.472E-07 9.936E-03
ETOT 6 -1.0593173753285 1.998E-15 3.661E-17 3.768E-15 1.948E-08 9.936E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.948E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.47868145E-03 sigma(3 2)= 4.78949889E-05
sigma(2 2)= -5.81605018E-03 sigma(3 1)= 1.07812434E-04
sigma(3 3)= -5.81605018E-03 sigma(2 1)= 1.07812434E-04
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 5, image: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: 1.998E-15, res2: 3.768E-15, residm: 3.661E-17, diffor: 1.948E-08, }
etotal : -1.05931738E+00
entropy : 0.00000000E+00
fermie : 2.70045036E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.47868145E-03, 1.07812434E-04, 1.07812434E-04, ]
- [ 1.07812434E-04, -5.81605018E-03, 4.78949889E-05, ]
- [ 1.07812434E-04, 4.78949889E-05, -5.81605018E-03, ]
pressure_GPa: 1.5800E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 4.4178E-01, 1.6161E-01, 1.6161E-01, H]
cartesian_forces: # hartree/bohr
- [ 9.93569277E-03, 4.77080050E-03, 4.77080050E-03, ]
- [ -9.93569277E-03, -4.77080050E-03, -4.77080050E-03, ]
force_length_stats: {min: 1.20099569E-02, max: 1.20099569E-02, mean: 1.20099569E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.46317297
2 2.00000 2.49777273
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 71.120E-19; max= 36.608E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.441779258362 0.161606035749 0.161606035749
rms dE/dt= 2.0802E-02; max dE/dt= 2.9807E-02; dE/dt below (all hartree)
1 -0.029807078303 -0.014312401492 -0.014312401492
2 0.029807078307 0.014312401500 0.014312401500
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.70133854425938 0.25655469266711 0.25655469266711
cartesian forces (hartree/bohr) at end:
1 0.00993569276831 0.00477080049861 0.00477080049861
2 -0.00993569276831 -0.00477080049861 -0.00477080049861
frms,max,avg= 6.9339519E-03 9.9356928E-03 -7.061E-13 -1.316E-12 -1.316E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 0.51091382139049 0.24532440471681 0.24532440471681
2 -0.51091382139049 -0.24532440471681 -0.24532440471681
frms,max,avg= 3.5655811E-01 5.1091382E-01 -3.631E-11 -6.767E-11 -6.767E-11 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.27005 Average Vxc (hartree)= -0.45140
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44599
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 5, image: 3, }
comment : Components of total free energy in Hartree
kinetic : 1.35606080667339E+00
hartree : 9.12181114239871E-02
xc : -7.84736332898113E-01
Ewald energy : -1.04342020128581E+00
psp_core : 6.22030071870939E-03
local_psp : -6.84660059960637E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05931737532847E+00
total_energy_eV : -2.88254917296308E+01
band_energy : -1.71918500689800E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.47868145E-03 sigma(3 2)= 4.78949889E-05
sigma(2 2)= -5.81605018E-03 sigma(3 1)= 1.07812434E-04
sigma(3 3)= -5.81605018E-03 sigma(2 1)= 1.07812434E-04
-Cartesian components of stress tensor (GPa) [Pressure= 1.5800E+02 GPa]
- sigma(1 1)= -1.31767335E+02 sigma(3 2)= 1.40911899E+00
- sigma(2 2)= -1.71114075E+02 sigma(3 1)= 3.17195077E+00
- sigma(3 3)= -1.71114075E+02 sigma(2 1)= 3.17195077E+00
--------------------------------------------------------------------------------
STRING METHOD - CELL # 4/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 5, image: 4, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0585217029527 -1.059E+00 2.825E-06 1.075E+00 1.491E-02 1.491E-02
ETOT 2 -1.0593140741125 -7.924E-04 5.462E-10 8.446E-03 4.765E-03 1.015E-02
ETOT 3 -1.0593173652167 -3.291E-06 9.844E-09 3.947E-05 1.960E-04 9.951E-03
ETOT 4 -1.0593173753206 -1.010E-08 7.901E-11 3.004E-08 1.512E-05 9.936E-03
ETOT 5 -1.0593173753285 -7.905E-12 4.491E-14 1.008E-11 6.469E-07 9.936E-03
ETOT 6 -1.0593173753285 -2.220E-15 3.668E-17 3.772E-15 1.945E-08 9.936E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.945E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.47868145E-03 sigma(3 2)= 4.78949889E-05
sigma(2 2)= -5.81605018E-03 sigma(3 1)= -1.07812433E-04
sigma(3 3)= -5.81605018E-03 sigma(2 1)= -1.07812433E-04
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 5, image: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -2.220E-15, res2: 3.772E-15, residm: 3.668E-17, diffor: 1.945E-08, }
etotal : -1.05931738E+00
entropy : 0.00000000E+00
fermie : 2.70045036E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.47868145E-03, -1.07812433E-04, -1.07812433E-04, ]
- [ -1.07812433E-04, -5.81605018E-03, 4.78949889E-05, ]
- [ -1.07812433E-04, 4.78949889E-05, -5.81605018E-03, ]
pressure_GPa: 1.5800E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 5.5822E-01, 1.6161E-01, 1.6161E-01, H]
cartesian_forces: # hartree/bohr
- [ -9.93569277E-03, 4.77080050E-03, 4.77080050E-03, ]
- [ 9.93569277E-03, -4.77080050E-03, -4.77080050E-03, ]
force_length_stats: {min: 1.20099569E-02, max: 1.20099569E-02, mean: 1.20099569E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.46317297
2 2.00000 2.49777273
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 71.254E-19; max= 36.680E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.558220741637 0.161606035749 0.161606035749
rms dE/dt= 2.0802E-02; max dE/dt= 2.9807E-02; dE/dt below (all hartree)
1 0.029807078299 -0.014312401488 -0.014312401488
2 -0.029807078301 0.014312401499 0.014312401499
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.88619308151013 0.25655469266696 0.25655469266696
cartesian forces (hartree/bohr) at end:
1 -0.00993569276655 0.00477080049792 0.00477080049792
2 0.00993569276655 -0.00477080049792 -0.00477080049792
frms,max,avg= 6.9339519E-03 9.9356928E-03 3.466E-13 -1.795E-12 -1.795E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.51091382130026 0.24532440468168 0.24532440468168
2 0.51091382130026 -0.24532440468168 -0.24532440468168
frms,max,avg= 3.5655811E-01 5.1091382E-01 1.782E-11 -9.230E-11 -9.230E-11 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.27005 Average Vxc (hartree)= -0.45140
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44637
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 5, image: 4, }
comment : Components of total free energy in Hartree
kinetic : 1.35606080667148E+00
hartree : 9.12181114233256E-02
xc : -7.84736332897705E-01
Ewald energy : -1.04342020128586E+00
psp_core : 6.22030071870939E-03
local_psp : -6.84660059958429E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05931737532847E+00
total_energy_eV : -2.88254917296308E+01
band_energy : -1.71918500684217E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.47868145E-03 sigma(3 2)= 4.78949889E-05
sigma(2 2)= -5.81605018E-03 sigma(3 1)= -1.07812433E-04
sigma(3 3)= -5.81605018E-03 sigma(2 1)= -1.07812433E-04
-Cartesian components of stress tensor (GPa) [Pressure= 1.5800E+02 GPa]
- sigma(1 1)= -1.31767335E+02 sigma(3 2)= 1.40911899E+00
- sigma(2 2)= -1.71114075E+02 sigma(3 1)= -3.17195077E+00
- sigma(3 3)= -1.71114075E+02 sigma(2 1)= -3.17195077E+00
--------------------------------------------------------------------------------
STRING METHOD - CELL # 5/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 5, image: 5, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0595551742825 -1.060E+00 8.715E-07 1.757E+00 8.615E-03 8.615E-03
ETOT 2 -1.0611218683844 -1.567E-03 1.092E-09 7.731E-03 6.692E-03 1.924E-03
ETOT 3 -1.0611238294174 -1.961E-06 7.930E-09 1.007E-04 2.283E-04 1.695E-03
ETOT 4 -1.0611238586099 -2.919E-08 1.356E-10 2.200E-08 4.331E-05 1.652E-03
ETOT 5 -1.0611238586151 -5.179E-12 2.913E-14 5.687E-12 7.258E-07 1.651E-03
ETOT 6 -1.0611238586151 -5.995E-15 1.424E-17 4.423E-15 1.030E-08 1.651E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.030E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.55173567E-03 sigma(3 2)= -7.65510789E-05
sigma(2 2)= -5.76536568E-03 sigma(3 1)= 8.35211644E-05
sigma(3 3)= -5.76536568E-03 sigma(2 1)= 8.35211644E-05
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 5, image: 5, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -5.995E-15, res2: 4.423E-15, residm: 1.424E-17, diffor: 1.030E-08, }
etotal : -1.06112386E+00
entropy : 0.00000000E+00
fermie : 2.58428385E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.55173567E-03, 8.35211644E-05, 8.35211644E-05, ]
- [ 8.35211644E-05, -5.76536568E-03, -7.65510789E-05, ]
- [ 8.35211644E-05, -7.65510789E-05, -5.76536568E-03, ]
pressure_GPa: 1.6753E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 6.5739E-01, 2.0240E-01, 2.0240E-01, H]
cartesian_forces: # hartree/bohr
- [ -1.65148423E-03, -1.00498018E-03, -1.00498018E-03, ]
- [ 1.65148423E-03, 1.00498018E-03, 1.00498018E-03, ]
force_length_stats: {min: 2.17884614E-03, max: 2.17884614E-03, mean: 2.17884614E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.41825343
2 2.00000 2.45177932
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 35.943E-19; max= 14.236E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.657394453110 0.202396811750 0.202396811750
rms dE/dt= 3.7739E-03; max dE/dt= 4.9545E-03; dE/dt below (all hartree)
1 0.004954452654 0.003014940583 0.003014940583
2 -0.004954452755 -0.003014940506 -0.003014940506
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.04363448491835 0.32131133960755 0.32131133960755
cartesian forces (hartree/bohr) at end:
1 -0.00165148423492 -0.00100498018142 -0.00100498018142
2 0.00165148423492 0.00100498018142 0.00100498018142
frms,max,avg= 1.2579574E-03 1.6514842E-03 1.678E-11 -1.283E-11 -1.283E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.08492272668924 -0.05167815439593 -0.05167815439593
2 0.08492272668924 0.05167815439593 0.05167815439593
frms,max,avg= 6.4686765E-02 8.4922727E-02 8.629E-10 -6.599E-10 -6.599E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25843 Average Vxc (hartree)= -0.44942
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44726
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 5, image: 5, }
comment : Components of total free energy in Hartree
kinetic : 1.39638403815760E+00
hartree : 1.05359364812465E-01
xc : -7.93579921827215E-01
Ewald energy : -1.02196893393948E+00
psp_core : 6.22030071870939E-03
local_psp : -7.53538706537183E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06112385861510E+00
total_energy_eV : -2.88746486397799E+01
band_energy : -1.83881984613981E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.55173567E-03 sigma(3 2)= -7.65510789E-05
sigma(2 2)= -5.76536568E-03 sigma(3 1)= 8.35211644E-05
sigma(3 3)= -5.76536568E-03 sigma(2 1)= 8.35211644E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6753E+02 GPa]
- sigma(1 1)= -1.63337675E+02 sigma(3 2)= -2.25221012E+00
- sigma(2 2)= -1.69622886E+02 sigma(3 1)= 2.45727708E+00
- sigma(3 3)= -1.69622886E+02 sigma(2 1)= 2.45727708E+00
------------------------------------------------------------
STRING METHOD:
Average[Abs(Etotal(t)-Etotal(t-dt))]= 3.747E-04 Hartree
Moving images of the cell...
================================================================================
STRING METHOD (SIMPLIFIED + EQUAL ARC + STEEPEST-DESCENT) - TIME STEP 6
================================================================================
--------------------------------------------------------------------------------
STRING METHOD - CELL # 2/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 6, image: 2, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0595353696774 -1.060E+00 1.030E-06 1.752E+00 8.691E-03 8.691E-03
ETOT 2 -1.0610952466528 -1.560E-03 1.111E-09 7.769E-03 6.775E-03 1.916E-03
ETOT 3 -1.0610972297721 -1.983E-06 8.358E-09 1.006E-04 2.321E-04 1.684E-03
ETOT 4 -1.0610972589763 -2.920E-08 1.350E-10 2.229E-08 4.349E-05 1.640E-03
ETOT 5 -1.0610972589816 -5.313E-12 3.093E-14 5.615E-12 7.311E-07 1.640E-03
ETOT 6 -1.0610972589816 -1.110E-15 1.413E-17 4.347E-15 1.030E-08 1.640E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.030E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.55068985E-03 sigma(3 2)= -7.66863286E-05
sigma(2 2)= -5.76877083E-03 sigma(3 1)= -8.34257751E-05
sigma(3 3)= -5.76877083E-03 sigma(2 1)= -8.34257751E-05
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 6, image: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -1.110E-15, res2: 4.347E-15, residm: 1.413E-17, diffor: 1.030E-08, }
etotal : -1.06109726E+00
entropy : 0.00000000E+00
fermie : 2.58206212E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.55068985E-03, -8.34257751E-05, -8.34257751E-05, ]
- [ -8.34257751E-05, -5.76877083E-03, -7.66863286E-05, ]
- [ -8.34257751E-05, -7.66863286E-05, -5.76877083E-03, ]
pressure_GPa: 1.6758E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 3.4531E-01, 2.0029E-01, 2.0029E-01, H]
cartesian_forces: # hartree/bohr
- [ 1.63971460E-03, -1.08965286E-03, -1.08965286E-03, ]
- [ -1.63971460E-03, 1.08965286E-03, 1.08965286E-03, ]
force_length_stats: {min: 2.25018904E-03, max: 2.25018904E-03, mean: 2.25018904E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.41956667
2 2.00000 2.45743114
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 36.092E-19; max= 14.130E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.345311358295 0.200290000849 0.200290000849
rms dE/dt= 3.8974E-03; max dE/dt= 4.9191E-03; dE/dt below (all hartree)
1 -0.004919143750 0.003268958622 0.003268958622
2 0.004919143864 -0.003268958559 -0.003268958559
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.54819270203072 0.31796671067288 0.31796671067288
cartesian forces (hartree/bohr) at end:
1 0.00163971460229 -0.00108965286343 -0.00108965286343
2 -0.00163971460229 0.00108965286343 0.00108965286343
frms,max,avg= 1.2991472E-03 1.6397146E-03 -1.892E-11 -1.041E-11 -1.041E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 0.08431750789609 -0.05603219840109 -0.05603219840109
2 -0.08431750789609 0.05603219840109 0.05603219840109
frms,max,avg= 6.6804832E-02 8.4317508E-02 -9.727E-10 -5.351E-10 -5.351E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25821 Average Vxc (hartree)= -0.44941
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44649
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 6, image: 2, }
comment : Components of total free energy in Hartree
kinetic : 1.39635838247184E+00
hartree : 1.05392814474986E-01
xc : -7.93593754480765E-01
Ewald energy : -1.02158519048063E+00
psp_core : 6.22030071870939E-03
local_psp : -7.53889811685780E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06109725898164E+00
total_energy_eV : -2.88739248269431E+01
band_energy : -1.84209988232000E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.55068985E-03 sigma(3 2)= -7.66863286E-05
sigma(2 2)= -5.76877083E-03 sigma(3 1)= -8.34257751E-05
sigma(3 3)= -5.76877083E-03 sigma(2 1)= -8.34257751E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6758E+02 GPa]
- sigma(1 1)= -1.63306906E+02 sigma(3 2)= -2.25618930E+00
- sigma(2 2)= -1.69723069E+02 sigma(3 1)= -2.45447063E+00
- sigma(3 3)= -1.69723069E+02 sigma(2 1)= -2.45447063E+00
--------------------------------------------------------------------------------
STRING METHOD - CELL # 3/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 6, image: 3, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0587811680359 -1.059E+00 2.909E-06 1.162E+00 1.383E-02 1.383E-02
ETOT 2 -1.0596478202920 -8.667E-04 1.008E-09 9.010E-03 5.504E-03 8.324E-03
ETOT 3 -1.0596512387448 -3.418E-06 9.874E-09 4.684E-05 2.095E-04 8.114E-03
ETOT 4 -1.0596512509462 -1.220E-08 1.202E-10 3.566E-08 1.727E-05 8.097E-03
ETOT 5 -1.0596512509560 -9.829E-12 5.301E-14 1.158E-11 6.887E-07 8.097E-03
ETOT 6 -1.0596512509560 -2.220E-15 8.908E-18 4.198E-15 1.826E-08 8.097E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.826E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.73279661E-03 sigma(3 2)= 1.28442988E-05
sigma(2 2)= -5.82288386E-03 sigma(3 1)= 6.86547022E-05
sigma(3 3)= -5.82288386E-03 sigma(2 1)= 6.86547022E-05
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 6, image: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -2.220E-15, res2: 4.198E-15, residm: 8.908E-18, diffor: 1.826E-08, }
etotal : -1.05965125E+00
entropy : 0.00000000E+00
fermie : 2.63655955E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.73279661E-03, 6.86547022E-05, 6.86547022E-05, ]
- [ 6.86547022E-05, -5.82288386E-03, 1.28442988E-05, ]
- [ 6.86547022E-05, 1.28442988E-05, -5.82288386E-03, ]
pressure_GPa: 1.6062E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 4.3943E-01, 1.4934E-01, 1.4934E-01, H]
cartesian_forces: # hartree/bohr
- [ 8.09696620E-03, 2.56789421E-03, 2.56789421E-03, ]
- [ -8.09696620E-03, -2.56789421E-03, -2.56789421E-03, ]
force_length_stats: {min: 8.87406463E-03, max: 8.87406463E-03, mean: 8.87406463E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.46823739
2 2.00000 2.52351460
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 36.879E-19; max= 89.075E-19
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.439428637961 0.149336030985 0.149336030985
rms dE/dt= 1.5370E-02; max dE/dt= 2.4291E-02; dE/dt below (all hartree)
1 -0.024290898612 -0.007703682625 -0.007703682625
2 0.024290898615 0.007703682638 0.007703682638
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.69760686003157 0.23707567205631 0.23707567205631
cartesian forces (hartree/bohr) at end:
1 0.00809696620445 0.00256789421053 0.00256789421053
2 -0.00809696620445 -0.00256789421053 -0.00256789421053
frms,max,avg= 5.1234436E-03 8.0969662E-03 -5.481E-13 -2.124E-12 -2.124E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 0.41636270783063 0.13204641836482 0.13204641836482
2 -0.41636270783063 -0.13204641836482 -0.13204641836482
frms,max,avg= 2.6345804E-01 4.1636271E-01 -2.819E-11 -1.092E-10 -1.092E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.26366 Average Vxc (hartree)= -0.45061
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44813
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 6, image: 3, }
comment : Components of total free energy in Hartree
kinetic : 1.36662442078193E+00
hartree : 9.55607515091293E-02
xc : -7.87369824320603E-01
Ewald energy : -1.03213501321841E+00
psp_core : 6.22030071870939E-03
local_psp : -7.08551886426794E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05965125095603E+00
total_energy_eV : -2.88345769474938E+01
band_energy : -1.80040426701866E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.73279661E-03 sigma(3 2)= 1.28442988E-05
sigma(2 2)= -5.82288386E-03 sigma(3 1)= 6.86547022E-05
sigma(3 3)= -5.82288386E-03 sigma(2 1)= 6.86547022E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6062E+02 GPa]
- sigma(1 1)= -1.39243660E+02 sigma(3 2)= 3.77892254E-01
- sigma(2 2)= -1.71315129E+02 sigma(3 1)= 2.01989074E+00
- sigma(3 3)= -1.71315129E+02 sigma(2 1)= 2.01989074E+00
--------------------------------------------------------------------------------
STRING METHOD - CELL # 4/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 6, image: 4, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0587815171384 -1.059E+00 2.897E-06 1.162E+00 1.382E-02 1.382E-02
ETOT 2 -1.0596478196524 -8.663E-04 1.015E-09 9.012E-03 5.493E-03 8.324E-03
ETOT 3 -1.0596512387584 -3.419E-06 9.850E-09 4.681E-05 2.098E-04 8.114E-03
ETOT 4 -1.0596512509461 -1.219E-08 1.203E-10 3.559E-08 1.727E-05 8.097E-03
ETOT 5 -1.0596512509560 -9.814E-12 5.279E-14 1.155E-11 6.882E-07 8.097E-03
ETOT 6 -1.0596512509560 -3.775E-15 8.842E-18 4.180E-15 1.824E-08 8.097E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.824E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.73279661E-03 sigma(3 2)= 1.28442988E-05
sigma(2 2)= -5.82288386E-03 sigma(3 1)= -6.86547020E-05
sigma(3 3)= -5.82288386E-03 sigma(2 1)= -6.86547020E-05
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 6, image: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -3.775E-15, res2: 4.180E-15, residm: 8.842E-18, diffor: 1.824E-08, }
etotal : -1.05965125E+00
entropy : 0.00000000E+00
fermie : 2.63655955E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.73279661E-03, -6.86547020E-05, -6.86547020E-05, ]
- [ -6.86547020E-05, -5.82288386E-03, 1.28442988E-05, ]
- [ -6.86547020E-05, 1.28442988E-05, -5.82288386E-03, ]
pressure_GPa: 1.6062E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 5.6057E-01, 1.4934E-01, 1.4934E-01, H]
cartesian_forces: # hartree/bohr
- [ -8.09696620E-03, 2.56789421E-03, 2.56789421E-03, ]
- [ 8.09696620E-03, -2.56789421E-03, -2.56789421E-03, ]
force_length_stats: {min: 8.87406463E-03, max: 8.87406463E-03, mean: 8.87406463E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.46823739
2 2.00000 2.52351460
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 36.896E-19; max= 88.417E-19
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.560571362037 0.149336030987 0.149336030987
rms dE/dt= 1.5370E-02; max dE/dt= 2.4291E-02; dE/dt below (all hartree)
1 0.024290898605 -0.007703682621 -0.007703682621
2 -0.024290898618 0.007703682643 0.007703682643
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.88992476573495 0.23707567205869 0.23707567205869
cartesian forces (hartree/bohr) at end:
1 -0.00809696620370 0.00256789421071 0.00256789421071
2 0.00809696620370 -0.00256789421071 -0.00256789421071
frms,max,avg= 5.1234436E-03 8.0969662E-03 2.148E-12 -3.589E-12 -3.589E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.41636270779183 0.13204641837427 0.13204641837427
2 0.41636270779183 -0.13204641837427 -0.13204641837427
frms,max,avg= 2.6345804E-01 4.1636271E-01 1.104E-10 -1.846E-10 -1.846E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.26366 Average Vxc (hartree)= -0.45061
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44850
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 6, image: 4, }
comment : Components of total free energy in Hartree
kinetic : 1.36662442077253E+00
hartree : 9.55607515057769E-02
xc : -7.87369824318503E-01
Ewald energy : -1.03213501322063E+00
psp_core : 6.22030071870939E-03
local_psp : -7.08551886413843E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05965125095596E+00
total_energy_eV : -2.88345769474917E+01
band_energy : -1.80040426675473E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.73279661E-03 sigma(3 2)= 1.28442988E-05
sigma(2 2)= -5.82288386E-03 sigma(3 1)= -6.86547020E-05
sigma(3 3)= -5.82288386E-03 sigma(2 1)= -6.86547020E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6062E+02 GPa]
- sigma(1 1)= -1.39243660E+02 sigma(3 2)= 3.77892254E-01
- sigma(2 2)= -1.71315129E+02 sigma(3 1)= -2.01989073E+00
- sigma(3 3)= -1.71315129E+02 sigma(2 1)= -2.01989073E+00
--------------------------------------------------------------------------------
STRING METHOD - CELL # 5/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 6, image: 5, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0595359094050 -1.060E+00 9.158E-07 1.751E+00 8.682E-03 8.682E-03
ETOT 2 -1.0610952460528 -1.559E-03 1.111E-09 7.770E-03 6.766E-03 1.916E-03
ETOT 3 -1.0610972297893 -1.984E-06 8.349E-09 1.006E-04 2.322E-04 1.684E-03
ETOT 4 -1.0610972589763 -2.919E-08 1.350E-10 2.228E-08 4.348E-05 1.640E-03
ETOT 5 -1.0610972589816 -5.313E-12 3.078E-14 5.616E-12 7.307E-07 1.640E-03
ETOT 6 -1.0610972589816 0.000E+00 1.424E-17 4.343E-15 1.032E-08 1.640E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.032E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.55068985E-03 sigma(3 2)= -7.66863287E-05
sigma(2 2)= -5.76877083E-03 sigma(3 1)= 8.34257753E-05
sigma(3 3)= -5.76877083E-03 sigma(2 1)= 8.34257753E-05
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 6, image: 5, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: 0.000E+00, res2: 4.343E-15, residm: 1.424E-17, diffor: 1.032E-08, }
etotal : -1.06109726E+00
entropy : 0.00000000E+00
fermie : 2.58206212E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.55068985E-03, 8.34257753E-05, 8.34257753E-05, ]
- [ 8.34257753E-05, -5.76877083E-03, -7.66863287E-05, ]
- [ 8.34257753E-05, -7.66863287E-05, -5.76877083E-03, ]
pressure_GPa: 1.6758E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 6.5469E-01, 2.0029E-01, 2.0029E-01, H]
cartesian_forces: # hartree/bohr
- [ -1.63971460E-03, -1.08965287E-03, -1.08965287E-03, ]
- [ 1.63971460E-03, 1.08965287E-03, 1.08965287E-03, ]
force_length_stats: {min: 2.25018904E-03, max: 2.25018904E-03, mean: 2.25018904E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.41956667
2 2.00000 2.45743114
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 36.134E-19; max= 14.239E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.654688641707 0.200290000847 0.200290000847
rms dE/dt= 3.8974E-03; max dE/dt= 4.9191E-03; dE/dt below (all hartree)
1 0.004919143734 0.003268958635 0.003268958635
2 -0.004919143849 -0.003268958564 -0.003268958564
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.03933892374285 0.31796671067022 0.31796671067022
cartesian forces (hartree/bohr) at end:
1 -0.00163971459715 -0.00108965286649 -0.00108965286649
2 0.00163971459715 0.00108965286649 0.00108965286649
frms,max,avg= 1.2991472E-03 1.6397146E-03 1.928E-11 -1.183E-11 -1.183E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.08431750763200 -0.05603219855819 -0.05603219855819
2 0.08431750763200 0.05603219855819 0.05603219855819
frms,max,avg= 6.6804832E-02 8.4317508E-02 9.916E-10 -6.083E-10 -6.083E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25821 Average Vxc (hartree)= -0.44941
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44739
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 6, image: 5, }
comment : Components of total free energy in Hartree
kinetic : 1.39635838246491E+00
hartree : 1.05392814472941E-01
xc : -7.93593754479434E-01
Ewald energy : -1.02158519047673E+00
psp_core : 6.22030071870939E-03
local_psp : -7.53889811682030E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06109725898163E+00
total_energy_eV : -2.88739248269431E+01
band_energy : -1.84209988197094E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.55068985E-03 sigma(3 2)= -7.66863287E-05
sigma(2 2)= -5.76877083E-03 sigma(3 1)= 8.34257753E-05
sigma(3 3)= -5.76877083E-03 sigma(2 1)= 8.34257753E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6758E+02 GPa]
- sigma(1 1)= -1.63306906E+02 sigma(3 2)= -2.25618931E+00
- sigma(2 2)= -1.69723069E+02 sigma(3 1)= 2.45447064E+00
- sigma(3 3)= -1.69723069E+02 sigma(2 1)= 2.45447064E+00
------------------------------------------------------------
STRING METHOD:
Average[Abs(Etotal(t)-Etotal(t-dt))]= 1.802E-04 Hartree
Moving images of the cell...
================================================================================
STRING METHOD (SIMPLIFIED + EQUAL ARC + STEEPEST-DESCENT) - TIME STEP 7
================================================================================
--------------------------------------------------------------------------------
STRING METHOD - CELL # 2/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 7, image: 2, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0595158018862 -1.060E+00 1.055E-06 1.751E+00 8.601E-03 8.601E-03
ETOT 2 -1.0610734026401 -1.558E-03 1.123E-09 7.812E-03 6.849E-03 1.753E-03
ETOT 3 -1.0610754050829 -2.002E-06 8.661E-09 1.009E-04 2.351E-04 1.518E-03
ETOT 4 -1.0610754343825 -2.930E-08 1.348E-10 2.258E-08 4.370E-05 1.474E-03
ETOT 5 -1.0610754343879 -5.424E-12 3.246E-14 5.574E-12 7.368E-07 1.474E-03
ETOT 6 -1.0610754343879 -5.551E-15 1.391E-17 4.306E-15 1.029E-08 1.474E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.029E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.55734523E-03 sigma(3 2)= -7.88378486E-05
sigma(2 2)= -5.77275900E-03 sigma(3 1)= -8.65227123E-05
sigma(3 3)= -5.77275900E-03 sigma(2 1)= -8.65227123E-05
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 7, image: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -5.551E-15, res2: 4.306E-15, residm: 1.391E-17, diffor: 1.029E-08, }
etotal : -1.06107543E+00
entropy : 0.00000000E+00
fermie : 2.57858368E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.55734523E-03, -8.65227123E-05, -8.65227123E-05, ]
- [ -8.65227123E-05, -5.77275900E-03, -7.88378486E-05, ]
- [ -8.65227123E-05, -7.88378486E-05, -5.77275900E-03, ]
pressure_GPa: 1.6773E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 3.4726E-01, 1.9849E-01, 1.9849E-01, H]
cartesian_forces: # hartree/bohr
- [ 1.47359067E-03, -1.25983546E-03, -1.25983546E-03, ]
- [ -1.47359067E-03, 1.25983546E-03, 1.25983546E-03, ]
force_length_stats: {min: 2.31210731E-03, max: 2.31210731E-03, mean: 2.31210731E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.42061528
2 2.00000 2.46874257
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 37.622E-19; max= 13.909E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.347264969520 0.198488574201 0.198488574201
rms dE/dt= 4.0047E-03; max dE/dt= 4.4208E-03; dE/dt below (all hartree)
1 -0.004420771937 0.003779506415 0.003779506415
2 0.004420772058 -0.003779506358 -0.003779506358
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.55129412163521 0.31510688889886 0.31510688889886
cartesian forces (hartree/bohr) at end:
1 0.00147359066585 -0.00125983546220 -0.00125983546220
2 -0.00147359066585 0.00125983546220 0.00125983546220
frms,max,avg= 1.3348958E-03 1.4735907E-03 -2.016E-11 -9.583E-12 -9.583E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 0.07577507233864 -0.06478333874928 -0.06478333874928
2 -0.07577507233864 0.06478333874928 0.06478333874928
frms,max,avg= 6.8643095E-02 7.5775072E-02 -1.036E-09 -4.928E-10 -4.928E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25786 Average Vxc (hartree)= -0.44937
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44665
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 7, image: 2, }
comment : Components of total free energy in Hartree
kinetic : 1.39665891832268E+00
hartree : 1.05543923212409E-01
xc : -7.93680535911723E-01
Ewald energy : -1.02097780475915E+00
psp_core : 6.22030071870939E-03
local_psp : -7.54840235970845E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06107543438792E+00
total_energy_eV : -2.88733309495460E+01
band_energy : -1.84672219726022E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.55734523E-03 sigma(3 2)= -7.88378486E-05
sigma(2 2)= -5.77275900E-03 sigma(3 1)= -8.65227123E-05
sigma(3 3)= -5.77275900E-03 sigma(2 1)= -8.65227123E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6773E+02 GPa]
- sigma(1 1)= -1.63502714E+02 sigma(3 2)= -2.31948919E+00
- sigma(2 2)= -1.69840405E+02 sigma(3 1)= -2.54558565E+00
- sigma(3 3)= -1.69840405E+02 sigma(2 1)= -2.54558565E+00
--------------------------------------------------------------------------------
STRING METHOD - CELL # 3/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 7, image: 3, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0588563858294 -1.059E+00 2.934E-06 1.223E+00 1.273E-02 1.273E-02
ETOT 2 -1.0597764453548 -9.201E-04 9.891E-10 9.391E-03 6.003E-03 6.723E-03
ETOT 3 -1.0597799456056 -3.500E-06 1.045E-08 5.246E-05 2.176E-04 6.506E-03
ETOT 4 -1.0597799594311 -1.383E-08 1.341E-10 3.966E-08 1.870E-05 6.487E-03
ETOT 5 -1.0597799594423 -1.122E-11 8.090E-14 1.327E-11 7.073E-07 6.487E-03
ETOT 6 -1.0597799594423 1.554E-15 1.621E-17 7.433E-15 1.718E-08 6.487E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.718E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.92647021E-03 sigma(3 2)= -8.04049113E-06
sigma(2 2)= -5.82134866E-03 sigma(3 1)= 3.92457680E-05
sigma(3 3)= -5.82134866E-03 sigma(2 1)= 3.92457680E-05
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 7, image: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: 1.554E-15, res2: 7.433E-15, residm: 1.621E-17, diffor: 1.718E-08, }
etotal : -1.05977996E+00
entropy : 0.00000000E+00
fermie : 2.59331223E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.92647021E-03, 3.92457680E-05, 3.92457680E-05, ]
- [ 3.92457680E-05, -5.82134866E-03, -8.04049113E-06, ]
- [ 3.92457680E-05, -8.04049113E-06, -5.82134866E-03, ]
pressure_GPa: 1.6249E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 4.3773E-01, 1.4100E-01, 1.4100E-01, H]
cartesian_forces: # hartree/bohr
- [ 6.48683524E-03, 1.09413869E-03, 1.09413869E-03, ]
- [ -6.48683524E-03, -1.09413869E-03, -1.09413869E-03, ]
force_length_stats: {min: 6.66883126E-03, max: 6.66883126E-03, mean: 6.66883126E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.47123912
2 2.00000 2.52488469
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 54.069E-19; max= 16.206E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.437731250782 0.140997624265 0.140997624265
rms dE/dt= 1.1551E-02; max dE/dt= 1.9461E-02; dE/dt below (all hartree)
1 -0.019460505697 -0.003282416066 -0.003282416066
2 0.019460505714 0.003282416080 0.003282416080
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.69491220420363 0.22383818767945 0.22383818767945
cartesian forces (hartree/bohr) at end:
1 0.00648683523516 0.00109413869103 0.00109413869103
2 -0.00648683523516 -0.00109413869103 -0.00109413869103
frms,max,avg= 3.8502515E-03 6.4868352E-03 -2.901E-12 -2.232E-12 -2.232E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 0.33356645137984 0.05626286891143 0.05626286891143
2 -0.33356645137984 -0.05626286891143 -0.05626286891143
frms,max,avg= 1.9798788E-01 3.3356645E-01 -1.492E-10 -1.148E-10 -1.148E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25933 Average Vxc (hartree)= -0.45008
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44958
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 7, image: 3, }
comment : Components of total free energy in Hartree
kinetic : 1.37383549402197E+00
hartree : 9.84866825035658E-02
xc : -7.89144867253676E-01
Ewald energy : -1.02443728353443E+00
psp_core : 6.22030071870939E-03
local_psp : -7.24740285898471E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05977995944233E+00
total_energy_eV : -2.88380792835206E+01
band_energy : -1.85510887791264E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.92647021E-03 sigma(3 2)= -8.04049113E-06
sigma(2 2)= -5.82134866E-03 sigma(3 1)= 3.92457680E-05
sigma(3 3)= -5.82134866E-03 sigma(2 1)= 3.92457680E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6249E+02 GPa]
- sigma(1 1)= -1.44941733E+02 sigma(3 2)= -2.36559376E-01
- sigma(2 2)= -1.71269962E+02 sigma(3 1)= 1.15465016E+00
- sigma(3 3)= -1.71269962E+02 sigma(2 1)= 1.15465016E+00
--------------------------------------------------------------------------------
STRING METHOD - CELL # 4/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 7, image: 4, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0588567384984 -1.059E+00 2.943E-06 1.223E+00 1.272E-02 1.272E-02
ETOT 2 -1.0597764447735 -9.197E-04 9.964E-10 9.392E-03 5.992E-03 6.724E-03
ETOT 3 -1.0597799456198 -3.501E-06 1.043E-08 5.243E-05 2.179E-04 6.506E-03
ETOT 4 -1.0597799594311 -1.381E-08 1.339E-10 3.960E-08 1.870E-05 6.487E-03
ETOT 5 -1.0597799594423 -1.119E-11 7.998E-14 1.321E-11 7.063E-07 6.487E-03
ETOT 6 -1.0597799594423 -3.997E-15 1.588E-17 7.065E-15 1.761E-08 6.487E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.761E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.92647021E-03 sigma(3 2)= -8.04049102E-06
sigma(2 2)= -5.82134866E-03 sigma(3 1)= -3.92457655E-05
sigma(3 3)= -5.82134866E-03 sigma(2 1)= -3.92457655E-05
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 7, image: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -3.997E-15, res2: 7.065E-15, residm: 1.588E-17, diffor: 1.761E-08, }
etotal : -1.05977996E+00
entropy : 0.00000000E+00
fermie : 2.59331224E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.92647021E-03, -3.92457655E-05, -3.92457655E-05, ]
- [ -3.92457655E-05, -5.82134866E-03, -8.04049102E-06, ]
- [ -3.92457655E-05, -8.04049102E-06, -5.82134866E-03, ]
pressure_GPa: 1.6249E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 5.6227E-01, 1.4100E-01, 1.4100E-01, H]
cartesian_forces: # hartree/bohr
- [ -6.48683519E-03, 1.09413868E-03, 1.09413868E-03, ]
- [ 6.48683519E-03, -1.09413868E-03, -1.09413868E-03, ]
force_length_stats: {min: 6.66883120E-03, max: 6.66883120E-03, mean: 6.66883120E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.47123912
2 2.00000 2.52488469
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 60.222E-19; max= 15.883E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.562268749217 0.140997624267 0.140997624267
rms dE/dt= 1.1551E-02; max dE/dt= 1.9461E-02; dE/dt below (all hartree)
1 0.019460505548 -0.003282416027 -0.003282416027
2 -0.019460505570 0.003282416051 0.003282416051
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.89261942156400 0.22383818768168 0.22383818768168
cartesian forces (hartree/bohr) at end:
1 -0.00648683518638 0.00109413867968 0.00109413867968
2 0.00648683518638 -0.00109413867968 -0.00109413867968
frms,max,avg= 3.8502515E-03 6.4868352E-03 3.711E-12 -3.853E-12 -3.853E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.33356644887158 0.05626286832748 0.05626286832748
2 0.33356644887158 -0.05626286832748 -0.05626286832748
frms,max,avg= 1.9798788E-01 3.3356645E-01 1.909E-10 -1.981E-10 -1.981E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25933 Average Vxc (hartree)= -0.45008
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44995
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 7, image: 4, }
comment : Components of total free energy in Hartree
kinetic : 1.37383549391358E+00
hartree : 9.84866824696822E-02
xc : -7.89144867231539E-01
Ewald energy : -1.02443728353630E+00
psp_core : 6.22030071870939E-03
local_psp : -7.24740285776426E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05977995944229E+00
total_energy_eV : -2.88380792835195E+01
band_energy : -1.85510887658784E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.92647021E-03 sigma(3 2)= -8.04049102E-06
sigma(2 2)= -5.82134866E-03 sigma(3 1)= -3.92457655E-05
sigma(3 3)= -5.82134866E-03 sigma(2 1)= -3.92457655E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6249E+02 GPa]
- sigma(1 1)= -1.44941733E+02 sigma(3 2)= -2.36559373E-01
- sigma(2 2)= -1.71269962E+02 sigma(3 1)= -1.15465009E+00
- sigma(3 3)= -1.71269962E+02 sigma(2 1)= -1.15465009E+00
--------------------------------------------------------------------------------
STRING METHOD - CELL # 5/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 7, image: 5, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0595163452841 -1.060E+00 9.486E-07 1.751E+00 8.592E-03 8.592E-03
ETOT 2 -1.0610734020428 -1.557E-03 1.124E-09 7.814E-03 6.840E-03 1.753E-03
ETOT 3 -1.0610754051003 -2.003E-06 8.651E-09 1.008E-04 2.352E-04 1.518E-03
ETOT 4 -1.0610754343825 -2.928E-08 1.348E-10 2.256E-08 4.370E-05 1.474E-03
ETOT 5 -1.0610754343879 -5.420E-12 3.230E-14 5.575E-12 7.365E-07 1.474E-03
ETOT 6 -1.0610754343879 -6.661E-16 1.403E-17 4.300E-15 1.031E-08 1.474E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.031E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.55734523E-03 sigma(3 2)= -7.88378486E-05
sigma(2 2)= -5.77275900E-03 sigma(3 1)= 8.65227124E-05
sigma(3 3)= -5.77275900E-03 sigma(2 1)= 8.65227124E-05
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 7, image: 5, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -6.661E-16, res2: 4.300E-15, residm: 1.403E-17, diffor: 1.031E-08, }
etotal : -1.06107543E+00
entropy : 0.00000000E+00
fermie : 2.57858368E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.55734523E-03, 8.65227124E-05, 8.65227124E-05, ]
- [ 8.65227124E-05, -5.77275900E-03, -7.88378486E-05, ]
- [ 8.65227124E-05, -7.88378486E-05, -5.77275900E-03, ]
pressure_GPa: 1.6773E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 6.5274E-01, 1.9849E-01, 1.9849E-01, H]
cartesian_forces: # hartree/bohr
- [ -1.47359067E-03, -1.25983546E-03, -1.25983546E-03, ]
- [ 1.47359067E-03, 1.25983546E-03, 1.25983546E-03, ]
force_length_stats: {min: 2.31210731E-03, max: 2.31210731E-03, mean: 2.31210731E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.42061528
2 2.00000 2.46874257
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 37.634E-19; max= 14.027E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.652735030475 0.198488574206 0.198488574206
rms dE/dt= 4.0047E-03; max dE/dt= 4.4208E-03; dE/dt below (all hartree)
1 0.004420771942 0.003779506415 0.003779506415
2 -0.004420772064 -0.003779506349 -0.003779506349
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.03623750412645 0.31510688890566 0.31510688890566
cartesian forces (hartree/bohr) at end:
1 -0.00147359066761 -0.00125983546068 -0.00125983546068
2 0.00147359066761 0.00125983546068 0.00125983546068
frms,max,avg= 1.3348958E-03 1.4735907E-03 2.044E-11 -1.100E-11 -1.100E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.07577507242927 -0.06478333867085 -0.06478333867085
2 0.07577507242927 0.06478333867085 0.06478333867085
frms,max,avg= 6.8643095E-02 7.5775072E-02 1.051E-09 -5.655E-10 -5.655E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25786 Average Vxc (hartree)= -0.44937
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44754
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 7, image: 5, }
comment : Components of total free energy in Hartree
kinetic : 1.39665891830065E+00
hartree : 1.05543923204567E-01
xc : -7.93680535906856E-01
Ewald energy : -1.02097780476869E+00
psp_core : 6.22030071870939E-03
local_psp : -7.54840235936297E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06107543438792E+00
total_energy_eV : -2.88733309495460E+01
band_energy : -1.84672219681231E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.55734523E-03 sigma(3 2)= -7.88378486E-05
sigma(2 2)= -5.77275900E-03 sigma(3 1)= 8.65227124E-05
sigma(3 3)= -5.77275900E-03 sigma(2 1)= 8.65227124E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6773E+02 GPa]
- sigma(1 1)= -1.63502714E+02 sigma(3 2)= -2.31948920E+00
- sigma(2 2)= -1.69840405E+02 sigma(3 1)= 2.54558566E+00
- sigma(3 3)= -1.69840405E+02 sigma(2 1)= 2.54558566E+00
------------------------------------------------------------
STRING METHOD:
Average[Abs(Etotal(t)-Etotal(t-dt))]= 7.527E-05 Hartree
Moving images of the cell...
================================================================================
STRING METHOD (SIMPLIFIED + EQUAL ARC + STEEPEST-DESCENT) - TIME STEP 8
================================================================================
--------------------------------------------------------------------------------
STRING METHOD - CELL # 2/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 8, image: 2, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0595049900825 -1.060E+00 1.074E-06 1.747E+00 8.655E-03 8.655E-03
ETOT 2 -1.0610577666079 -1.553E-03 1.131E-09 7.834E-03 6.890E-03 1.765E-03
ETOT 3 -1.0610597826597 -2.016E-06 8.879E-09 1.008E-04 2.372E-04 1.528E-03
ETOT 4 -1.0610598119388 -2.928E-08 1.342E-10 2.275E-08 4.377E-05 1.484E-03
ETOT 5 -1.0610598119443 -5.501E-12 3.346E-14 5.535E-12 7.408E-07 1.484E-03
ETOT 6 -1.0610598119443 -8.882E-16 1.380E-17 4.266E-15 1.028E-08 1.484E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.028E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.55608685E-03 sigma(3 2)= -7.86174063E-05
sigma(2 2)= -5.77435783E-03 sigma(3 1)= -8.60351344E-05
sigma(3 3)= -5.77435783E-03 sigma(2 1)= -8.60351344E-05
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 8, image: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -8.882E-16, res2: 4.266E-15, residm: 1.380E-17, diffor: 1.028E-08, }
etotal : -1.06105981E+00
entropy : 0.00000000E+00
fermie : 2.57749893E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.55608685E-03, -8.60351344E-05, -8.60351344E-05, ]
- [ -8.60351344E-05, -5.77435783E-03, -7.86174063E-05, ]
- [ -8.60351344E-05, -7.86174063E-05, -5.77435783E-03, ]
pressure_GPa: 1.6775E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 3.4877E-01, 1.9732E-01, 1.9732E-01, H]
cartesian_forces: # hartree/bohr
- [ 1.48380175E-03, -1.29331549E-03, -1.29331549E-03, ]
- [ -1.48380175E-03, 1.29331549E-03, 1.29331549E-03, ]
force_length_stats: {min: 2.35520648E-03, max: 2.35520648E-03, mean: 2.35520648E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.42137519
2 2.00000 2.46814527
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 38.724E-19; max= 13.795E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.348772683496 0.197322204879 0.197322204879
rms dE/dt= 4.0793E-03; max dE/dt= 4.4514E-03; dE/dt below (all hartree)
1 -0.004451405189 0.003879946496 0.003879946496
2 0.004451405315 -0.003879946442 -0.003879946442
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.55368766525489 0.31325524071267 0.31325524071267
cartesian forces (hartree/bohr) at end:
1 0.00148380175063 -0.00129331548972 -0.00129331548972
2 -0.00148380175063 0.00129331548972 0.00129331548972
frms,max,avg= 1.3597791E-03 1.4838018E-03 -2.096E-11 -9.099E-12 -9.099E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 0.07630014738579 -0.06650495083979 -0.06650495083979
2 -0.07630014738579 0.06650495083979 0.06650495083979
frms,max,avg= 6.9922646E-02 7.6300147E-02 -1.078E-09 -4.679E-10 -4.679E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25775 Average Vxc (hartree)= -0.44936
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44672
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 8, image: 2, }
comment : Components of total free energy in Hartree
kinetic : 1.39660349303910E+00
hartree : 1.05547711433829E-01
xc : -7.93679086237233E-01
Ewald energy : -1.02079100921881E+00
psp_core : 6.22030071870939E-03
local_psp : -7.54961221679897E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06105981194430E+00
total_energy_eV : -2.88729058412357E+01
band_energy : -1.84839059051649E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.55608685E-03 sigma(3 2)= -7.86174063E-05
sigma(2 2)= -5.77435783E-03 sigma(3 1)= -8.60351344E-05
sigma(3 3)= -5.77435783E-03 sigma(2 1)= -8.60351344E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6775E+02 GPa]
- sigma(1 1)= -1.63465691E+02 sigma(3 2)= -2.31300356E+00
- sigma(2 2)= -1.69887444E+02 sigma(3 1)= -2.53124062E+00
- sigma(3 3)= -1.69887444E+02 sigma(2 1)= -2.53124062E+00
--------------------------------------------------------------------------------
STRING METHOD - CELL # 3/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 8, image: 3, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0588604719337 -1.059E+00 2.947E-06 1.263E+00 1.185E-02 1.185E-02
ETOT 2 -1.0598160187733 -9.555E-04 9.727E-10 9.635E-03 6.329E-03 5.519E-03
ETOT 3 -1.0598195697957 -3.551E-06 1.086E-08 5.635E-05 2.221E-04 5.297E-03
ETOT 4 -1.0598195847577 -1.496E-08 1.261E-10 4.226E-08 1.972E-05 5.278E-03
ETOT 5 -1.0598195847695 -1.179E-11 6.330E-14 1.417E-11 7.103E-07 5.277E-03
ETOT 6 -1.0598195847695 -2.665E-15 3.549E-17 1.078E-14 1.627E-08 5.277E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.627E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.06019403E-03 sigma(3 2)= -2.00695854E-05
sigma(2 2)= -5.81777142E-03 sigma(3 1)= 1.93139822E-05
sigma(3 3)= -5.81777142E-03 sigma(2 1)= 1.93139822E-05
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 8, image: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -2.665E-15, res2: 1.078E-14, residm: 3.549E-17, diffor: 1.627E-08, }
etotal : -1.05981958E+00
entropy : 0.00000000E+00
fermie : 2.56552796E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.06019403E-03, 1.93139822E-05, 1.93139822E-05, ]
- [ 1.93139822E-05, -5.81777142E-03, -2.00695854E-05, ]
- [ 1.93139822E-05, -2.00695854E-05, -5.81777142E-03, ]
pressure_GPa: 1.6374E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 4.3664E-01, 1.3559E-01, 1.3559E-01, H]
cartesian_forces: # hartree/bohr
- [ 5.27728403E-03, 1.63818031E-04, 1.63818031E-04, ]
- [ -5.27728403E-03, -1.63818031E-04, -1.63818031E-04, ]
force_length_stats: {min: 5.28236684E-03, max: 5.28236684E-03, mean: 5.28236684E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.47301555
2 2.00000 2.52910319
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 89.211E-19; max= 35.487E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.436641590820 0.135585007854 0.135585007854
rms dE/dt= 9.1493E-03; max dE/dt= 1.5832E-02; dE/dt below (all hartree)
1 -0.015831852069 -0.000491454087 -0.000491454087
2 0.015831852102 0.000491454098 0.000491454098
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.69318233455311 0.21524548794827 0.21524548794827
cartesian forces (hartree/bohr) at end:
1 0.00527728402836 0.00016381803082 0.00016381803082
2 -0.00527728402836 -0.00016381803082 -0.00016381803082
frms,max,avg= 3.0497759E-03 5.2772840E-03 -5.479E-12 -1.817E-12 -1.817E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 0.27136883278974 0.00842386113272 0.00842386113272
2 -0.27136883278974 -0.00842386113272 -0.00842386113272
frms,max,avg= 1.5682577E-01 2.7136883E-01 -2.817E-10 -9.342E-11 -9.342E-11 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25655 Average Vxc (hartree)= -0.44975
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.45051
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 8, image: 3, }
comment : Components of total free energy in Hartree
kinetic : 1.37848438575455E+00
hartree : 1.00358110041832E-01
xc : -7.90280338866384E-01
Ewald energy : -1.01946733518657E+00
psp_core : 6.22030071870939E-03
local_psp : -7.35134707231657E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05981958476952E+00
total_energy_eV : -2.88391575435093E+01
band_energy : -1.89013649340227E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.06019403E-03 sigma(3 2)= -2.00695854E-05
sigma(2 2)= -5.81777142E-03 sigma(3 1)= 1.93139822E-05
sigma(3 3)= -5.81777142E-03 sigma(2 1)= 1.93139822E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6374E+02 GPa]
- sigma(1 1)= -1.48876023E+02 sigma(3 2)= -5.90467490E-01
- sigma(2 2)= -1.71164716E+02 sigma(3 1)= 5.68236879E-01
- sigma(3 3)= -1.71164716E+02 sigma(2 1)= 5.68236879E-01
--------------------------------------------------------------------------------
STRING METHOD - CELL # 4/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 8, image: 4, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0588608300794 -1.059E+00 2.972E-06 1.263E+00 1.184E-02 1.184E-02
ETOT 2 -1.0598160182198 -9.552E-04 9.798E-10 9.637E-03 6.319E-03 5.520E-03
ETOT 3 -1.0598195698096 -3.552E-06 1.083E-08 5.631E-05 2.223E-04 5.297E-03
ETOT 4 -1.0598195847569 -1.495E-08 1.258E-10 4.221E-08 1.972E-05 5.278E-03
ETOT 5 -1.0598195847686 -1.178E-11 6.304E-14 1.413E-11 7.098E-07 5.277E-03
ETOT 6 -1.0598195847686 8.882E-16 3.516E-17 1.066E-14 1.627E-08 5.277E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.627E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.06019403E-03 sigma(3 2)= -2.00695853E-05
sigma(2 2)= -5.81777142E-03 sigma(3 1)= -1.93139821E-05
sigma(3 3)= -5.81777142E-03 sigma(2 1)= -1.93139821E-05
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 8, image: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: 8.882E-16, res2: 1.066E-14, residm: 3.516E-17, diffor: 1.627E-08, }
etotal : -1.05981958E+00
entropy : 0.00000000E+00
fermie : 2.56552796E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.06019403E-03, -1.93139821E-05, -1.93139821E-05, ]
- [ -1.93139821E-05, -5.81777142E-03, -2.00695853E-05, ]
- [ -1.93139821E-05, -2.00695853E-05, -5.81777142E-03, ]
pressure_GPa: 1.6374E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 5.6336E-01, 1.3559E-01, 1.3559E-01, H]
cartesian_forces: # hartree/bohr
- [ -5.27728403E-03, 1.63818040E-04, 1.63818040E-04, ]
- [ 5.27728403E-03, -1.63818040E-04, -1.63818040E-04, ]
force_length_stats: {min: 5.28236684E-03, max: 5.28236684E-03, mean: 5.28236684E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.47301555
2 2.00000 2.52910319
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 87.497E-19; max= 35.160E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.563358409126 0.135585007885 0.135585007885
rms dE/dt= 9.1493E-03; max dE/dt= 1.5832E-02; dE/dt below (all hartree)
1 0.015831852085 -0.000491454111 -0.000491454111
2 -0.015831852119 0.000491454129 0.000491454129
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.89434929113170 0.21524548799719 0.21524548799719
cartesian forces (hartree/bohr) at end:
1 -0.00527728403400 0.00016381804011 0.00016381804011
2 0.00527728403400 -0.00016381804011 -0.00016381804011
frms,max,avg= 3.0497759E-03 5.2772840E-03 5.682E-12 -3.031E-12 -3.031E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.27136883307973 0.00842386161068 0.00842386161068
2 0.27136883307973 -0.00842386161068 -0.00842386161068
frms,max,avg= 1.5682577E-01 2.7136883E-01 2.922E-10 -1.558E-10 -1.558E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25655 Average Vxc (hartree)= -0.44975
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.45087
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 8, image: 4, }
comment : Components of total free energy in Hartree
kinetic : 1.37848438568233E+00
hartree : 1.00358110014613E-01
xc : -7.90280338849652E-01
Ewald energy : -1.01946733523861E+00
psp_core : 6.22030071870939E-03
local_psp : -7.35134707096025E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05981958476864E+00
total_energy_eV : -2.88391575434852E+01
band_energy : -1.89013649265804E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.06019403E-03 sigma(3 2)= -2.00695853E-05
sigma(2 2)= -5.81777142E-03 sigma(3 1)= -1.93139821E-05
sigma(3 3)= -5.81777142E-03 sigma(2 1)= -1.93139821E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6374E+02 GPa]
- sigma(1 1)= -1.48876023E+02 sigma(3 2)= -5.90467487E-01
- sigma(2 2)= -1.71164716E+02 sigma(3 1)= -5.68236875E-01
- sigma(3 3)= -1.71164716E+02 sigma(2 1)= -5.68236875E-01
--------------------------------------------------------------------------------
STRING METHOD - CELL # 5/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 8, image: 5, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0595055389122 -1.060E+00 9.746E-07 1.747E+00 8.645E-03 8.645E-03
ETOT 2 -1.0610577659835 -1.552E-03 1.132E-09 7.835E-03 6.880E-03 1.765E-03
ETOT 3 -1.0610597826769 -2.017E-06 8.869E-09 1.007E-04 2.374E-04 1.528E-03
ETOT 4 -1.0610598119388 -2.926E-08 1.342E-10 2.274E-08 4.376E-05 1.484E-03
ETOT 5 -1.0610598119443 -5.494E-12 3.329E-14 5.536E-12 7.405E-07 1.484E-03
ETOT 6 -1.0610598119443 -7.327E-15 1.392E-17 4.260E-15 1.030E-08 1.484E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.030E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.55608685E-03 sigma(3 2)= -7.86174063E-05
sigma(2 2)= -5.77435783E-03 sigma(3 1)= 8.60351346E-05
sigma(3 3)= -5.77435783E-03 sigma(2 1)= 8.60351346E-05
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 8, image: 5, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -7.327E-15, res2: 4.260E-15, residm: 1.392E-17, diffor: 1.030E-08, }
etotal : -1.06105981E+00
entropy : 0.00000000E+00
fermie : 2.57749893E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.55608685E-03, 8.60351346E-05, 8.60351346E-05, ]
- [ 8.60351346E-05, -5.77435783E-03, -7.86174063E-05, ]
- [ 8.60351346E-05, -7.86174063E-05, -5.77435783E-03, ]
pressure_GPa: 1.6775E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 6.5123E-01, 1.9732E-01, 1.9732E-01, H]
cartesian_forces: # hartree/bohr
- [ -1.48380175E-03, -1.29331549E-03, -1.29331549E-03, ]
- [ 1.48380175E-03, 1.29331549E-03, 1.29331549E-03, ]
force_length_stats: {min: 2.35520648E-03, max: 2.35520648E-03, mean: 2.35520648E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.42137519
2 2.00000 2.46814527
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 38.742E-19; max= 13.922E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.651227316500 0.197322204883 0.197322204883
rms dE/dt= 4.0793E-03; max dE/dt= 4.4514E-03; dE/dt below (all hartree)
1 0.004451405190 0.003879946499 0.003879946499
2 -0.004451405317 -0.003879946435 -0.003879946435
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.03384396050855 0.31325524071837 0.31325524071837
cartesian forces (hartree/bohr) at end:
1 -0.00148380175127 -0.00129331548900 -0.00129331548900
2 0.00148380175127 0.00129331548900 0.00129331548900
frms,max,avg= 1.3597791E-03 1.4838018E-03 2.121E-11 -1.059E-11 -1.059E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.07630014741879 -0.06650495080277 -0.06650495080277
2 0.07630014741879 0.06650495080277 0.06650495080277
frms,max,avg= 6.9922646E-02 7.6300147E-02 1.091E-09 -5.445E-10 -5.445E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25775 Average Vxc (hartree)= -0.44936
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44761
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 8, image: 5, }
comment : Components of total free energy in Hartree
kinetic : 1.39660349301837E+00
hartree : 1.05547711426534E-01
xc : -7.93679086232689E-01
Ewald energy : -1.02079100922656E+00
psp_core : 6.22030071870939E-03
local_psp : -7.54961221648664E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06105981194430E+00
total_energy_eV : -2.88729058412357E+01
band_energy : -1.84839059006842E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.55608685E-03 sigma(3 2)= -7.86174063E-05
sigma(2 2)= -5.77435783E-03 sigma(3 1)= 8.60351346E-05
sigma(3 3)= -5.77435783E-03 sigma(2 1)= 8.60351346E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6775E+02 GPa]
- sigma(1 1)= -1.63465691E+02 sigma(3 2)= -2.31300356E+00
- sigma(2 2)= -1.69887444E+02 sigma(3 1)= 2.53124062E+00
- sigma(3 3)= -1.69887444E+02 sigma(2 1)= 2.53124062E+00
------------------------------------------------------------
STRING METHOD:
Average[Abs(Etotal(t)-Etotal(t-dt))]= 2.762E-05 Hartree
Moving images of the cell...
================================================================================
STRING METHOD (SIMPLIFIED + EQUAL ARC + STEEPEST-DESCENT) - TIME STEP 9
================================================================================
--------------------------------------------------------------------------------
STRING METHOD - CELL # 2/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 9, image: 2, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0594971619562 -1.059E+00 1.087E-06 1.745E+00 8.669E-03 8.669E-03
ETOT 2 -1.0610472243544 -1.550E-03 1.136E-09 7.850E-03 6.918E-03 1.751E-03
ETOT 3 -1.0610492497014 -2.025E-06 9.019E-09 1.007E-04 2.386E-04 1.512E-03
ETOT 4 -1.0610492789806 -2.928E-08 1.338E-10 2.288E-08 4.381E-05 1.468E-03
ETOT 5 -1.0610492789861 -5.556E-12 3.416E-14 5.511E-12 7.436E-07 1.468E-03
ETOT 6 -1.0610492789861 -1.332E-15 1.366E-17 4.247E-15 1.027E-08 1.468E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.027E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.55633551E-03 sigma(3 2)= -7.87571291E-05
sigma(2 2)= -5.77558796E-03 sigma(3 1)= -8.61590668E-05
sigma(3 3)= -5.77558796E-03 sigma(2 1)= -8.61590668E-05
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 9, image: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -1.332E-15, res2: 4.247E-15, residm: 1.366E-17, diffor: 1.027E-08, }
etotal : -1.06104928E+00
entropy : 0.00000000E+00
fermie : 2.57653222E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.55633551E-03, -8.61590668E-05, -8.61590668E-05, ]
- [ -8.61590668E-05, -5.77558796E-03, -7.87571291E-05, ]
- [ -8.61590668E-05, -7.87571291E-05, -5.77558796E-03, ]
pressure_GPa: 1.6777E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 3.4974E-01, 1.9653E-01, 1.9653E-01, H]
cartesian_forces: # hartree/bohr
- [ 1.46809043E-03, -1.33002828E-03, -1.33002828E-03, ]
- [ -1.46809043E-03, 1.33002828E-03, 1.33002828E-03, ]
force_length_stats: {min: 2.38605113E-03, max: 2.38605113E-03, mean: 2.38605113E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.42188171
2 2.00000 2.47598761
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 39.374E-19; max= 13.661E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.349743180971 0.196529885931 0.196529885931
rms dE/dt= 4.1328E-03; max dE/dt= 4.4043E-03; dE/dt below (all hartree)
1 -0.004404271229 0.003990084874 0.003990084874
2 0.004404271357 -0.003990084821 -0.003990084821
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.55522836068950 0.31199740932424 0.31199740932424
cartesian forces (hartree/bohr) at end:
1 0.00146809043100 -0.00133002828240 -0.00133002828240
2 -0.00146809043100 0.00133002828240 0.00133002828240
frms,max,avg= 1.3775873E-03 1.4680904E-03 -2.141E-11 -8.797E-12 -8.797E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 0.07549223891458 -0.06839279838483 -0.06839279838483
2 -0.07549223891458 0.06839279838483 0.06839279838483
frms,max,avg= 7.0838379E-02 7.5492239E-02 -1.101E-09 -4.524E-10 -4.524E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25765 Average Vxc (hartree)= -0.44936
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44678
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 9, image: 2, }
comment : Components of total free energy in Hartree
kinetic : 1.39661220814587E+00
hartree : 1.05567939985445E-01
xc : -7.93688899946680E-01
Ewald energy : -1.02062344675583E+00
psp_core : 6.22030071870939E-03
local_psp : -7.55137381133653E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06104927898614E+00
total_energy_eV : -2.88726192248681E+01
band_energy : -1.84978960478808E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.55633551E-03 sigma(3 2)= -7.87571291E-05
sigma(2 2)= -5.77558796E-03 sigma(3 1)= -8.61590668E-05
sigma(3 3)= -5.77558796E-03 sigma(2 1)= -8.61590668E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6777E+02 GPa]
- sigma(1 1)= -1.63473007E+02 sigma(3 2)= -2.31711435E+00
- sigma(2 2)= -1.69923636E+02 sigma(3 1)= -2.53488683E+00
- sigma(3 3)= -1.69923636E+02 sigma(2 1)= -2.53488683E+00
--------------------------------------------------------------------------------
STRING METHOD - CELL # 3/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 9, image: 3, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0588452096948 -1.059E+00 2.955E-06 1.288E+00 1.123E-02 1.123E-02
ETOT 2 -1.0598230157918 -9.778E-04 9.611E-10 9.788E-03 6.531E-03 4.700E-03
ETOT 3 -1.0598265985336 -3.583E-06 1.112E-08 5.884E-05 2.245E-04 4.476E-03
ETOT 4 -1.0598266142320 -1.570E-08 1.359E-10 4.392E-08 2.032E-05 4.455E-03
ETOT 5 -1.0598266142446 -1.265E-11 7.068E-14 1.546E-11 7.200E-07 4.455E-03
ETOT 6 -1.0598266142446 -5.329E-15 4.911E-17 1.704E-14 1.485E-08 4.455E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.485E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.14666318E-03 sigma(3 2)= -2.69217422E-05
sigma(2 2)= -5.81453367E-03 sigma(3 1)= 6.64788954E-06
sigma(3 3)= -5.81453367E-03 sigma(2 1)= 6.64788954E-06
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 9, image: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -5.329E-15, res2: 1.704E-14, residm: 4.911E-17, diffor: 1.485E-08, }
etotal : -1.05982661E+00
entropy : 0.00000000E+00
fermie : 2.54829983E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.14666318E-03, 6.64788954E-06, 6.64788954E-06, ]
- [ 6.64788954E-06, -5.81453367E-03, -2.69217422E-05, ]
- [ 6.64788954E-06, -2.69217422E-05, -5.81453367E-03, ]
pressure_GPa: 1.6452E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 4.3599E-01, 1.3218E-01, 1.3218E-01, H]
cartesian_forces: # hartree/bohr
- [ 4.45475590E-03, -4.03159079E-04, -4.03159079E-04, ]
- [ -4.45475590E-03, 4.03159079E-04, 4.03159079E-04, ]
force_length_stats: {min: 4.49109392E-03, max: 4.49109392E-03, mean: 4.49109392E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.47407354
2 2.00000 2.52080426
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 15.895E-18; max= 49.110E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.435991980553 0.132184723082 0.132184723082
rms dE/dt= 7.7788E-03; max dE/dt= 1.3364E-02; dE/dt below (all hartree)
1 -0.013364267665 0.001209477245 0.001209477245
2 0.013364267718 -0.001209477231 -0.001209477231
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.69215105771058 0.20984742833693 0.20984742833693
cartesian forces (hartree/bohr) at end:
1 0.00445475589720 -0.00040315907942 -0.00040315907942
2 -0.00445475589720 0.00040315907942 0.00040315907942
frms,max,avg= 2.5929343E-03 4.4547559E-03 -8.728E-12 -2.405E-12 -2.405E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 0.22907273925150 -0.02073127165834 -0.02073127165834
2 -0.22907273925150 0.02073127165834 0.02073127165834
frms,max,avg= 1.3333403E-01 2.2907274E-01 -4.488E-10 -1.237E-10 -1.237E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25483 Average Vxc (hartree)= -0.44954
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.45109
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 9, image: 3, }
comment : Components of total free energy in Hartree
kinetic : 1.38136689998167E+00
hartree : 1.01513388920924E-01
xc : -7.90981282273747E-01
Ewald energy : -1.01637627888238E+00
psp_core : 6.22030071870939E-03
local_psp : -7.41569642709789E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05982661424461E+00
total_energy_eV : -2.88393488252542E+01
band_energy : -1.91181546414172E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.14666318E-03 sigma(3 2)= -2.69217422E-05
sigma(2 2)= -5.81453367E-03 sigma(3 1)= 6.64788954E-06
sigma(3 3)= -5.81453367E-03 sigma(2 1)= 6.64788954E-06
-Cartesian components of stress tensor (GPa) [Pressure= 1.6452E+02 GPa]
- sigma(1 1)= -1.51420033E+02 sigma(3 2)= -7.92064867E-01
- sigma(2 2)= -1.71069458E+02 sigma(3 1)= 1.95587630E-01
- sigma(3 3)= -1.71069458E+02 sigma(2 1)= 1.95587630E-01
--------------------------------------------------------------------------------
STRING METHOD - CELL # 4/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 9, image: 4, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0588455721685 -1.059E+00 2.990E-06 1.288E+00 1.122E-02 1.122E-02
ETOT 2 -1.0598230152557 -9.774E-04 9.681E-10 9.789E-03 6.521E-03 4.700E-03
ETOT 3 -1.0598265985485 -3.583E-06 1.110E-08 5.881E-05 2.247E-04 4.476E-03
ETOT 4 -1.0598266142316 -1.568E-08 1.356E-10 4.386E-08 2.032E-05 4.455E-03
ETOT 5 -1.0598266142442 -1.262E-11 7.044E-14 1.541E-11 7.196E-07 4.455E-03
ETOT 6 -1.0598266142442 -5.107E-15 4.844E-17 1.686E-14 1.486E-08 4.455E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.486E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.14666318E-03 sigma(3 2)= -2.69217421E-05
sigma(2 2)= -5.81453367E-03 sigma(3 1)= -6.64788931E-06
sigma(3 3)= -5.81453367E-03 sigma(2 1)= -6.64788931E-06
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 9, image: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -5.107E-15, res2: 1.686E-14, residm: 4.844E-17, diffor: 1.486E-08, }
etotal : -1.05982661E+00
entropy : 0.00000000E+00
fermie : 2.54829983E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.14666318E-03, -6.64788931E-06, -6.64788931E-06, ]
- [ -6.64788931E-06, -5.81453367E-03, -2.69217421E-05, ]
- [ -6.64788931E-06, -2.69217421E-05, -5.81453367E-03, ]
pressure_GPa: 1.6452E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 5.6401E-01, 1.3218E-01, 1.3218E-01, H]
cartesian_forces: # hartree/bohr
- [ -4.45475590E-03, -4.03159074E-04, -4.03159074E-04, ]
- [ 4.45475590E-03, 4.03159074E-04, 4.03159074E-04, ]
force_length_stats: {min: 4.49109392E-03, max: 4.49109392E-03, mean: 4.49109392E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.47407354
2 2.00000 2.52080426
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 15.674E-18; max= 48.438E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.564008019413 0.132184723101 0.132184723101
rms dE/dt= 7.7788E-03; max dE/dt= 1.3364E-02; dE/dt below (all hartree)
1 0.013364267675 0.001209477232 0.001209477232
2 -0.013364267726 -0.001209477213 -0.001209477213
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.89538056800623 0.20984742836727 0.20984742836727
cartesian forces (hartree/bohr) at end:
1 -0.00445475590005 -0.00040315907416 -0.00040315907416
2 0.00445475590005 0.00040315907416 0.00040315907416
frms,max,avg= 2.5929343E-03 4.4547559E-03 8.513E-12 -3.313E-12 -3.313E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.22907273939814 -0.02073127138818 -0.02073127138818
2 0.22907273939814 0.02073127138818 0.02073127138818
frms,max,avg= 1.3333403E-01 2.2907274E-01 4.377E-10 -1.703E-10 -1.703E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25483 Average Vxc (hartree)= -0.44954
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.45145
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 9, image: 4, }
comment : Components of total free energy in Hartree
kinetic : 1.38136689993019E+00
hartree : 1.01513388901888E-01
xc : -7.90981282262003E-01
Ewald energy : -1.01637627891513E+00
psp_core : 6.22030071870939E-03
local_psp : -7.41569642617857E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05982661424420E+00
total_energy_eV : -2.88393488252432E+01
band_energy : -1.91181546353294E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.14666318E-03 sigma(3 2)= -2.69217421E-05
sigma(2 2)= -5.81453367E-03 sigma(3 1)= -6.64788931E-06
sigma(3 3)= -5.81453367E-03 sigma(2 1)= -6.64788931E-06
-Cartesian components of stress tensor (GPa) [Pressure= 1.6452E+02 GPa]
- sigma(1 1)= -1.51420033E+02 sigma(3 2)= -7.92064866E-01
- sigma(2 2)= -1.71069458E+02 sigma(3 1)= -1.95587623E-01
- sigma(3 3)= -1.71069458E+02 sigma(2 1)= -1.95587623E-01
--------------------------------------------------------------------------------
STRING METHOD - CELL # 5/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 9, image: 5, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0594977130594 -1.059E+00 9.916E-07 1.745E+00 8.660E-03 8.660E-03
ETOT 2 -1.0610472237290 -1.550E-03 1.137E-09 7.852E-03 6.909E-03 1.751E-03
ETOT 3 -1.0610492497187 -2.026E-06 9.009E-09 1.007E-04 2.388E-04 1.512E-03
ETOT 4 -1.0610492789806 -2.926E-08 1.338E-10 2.286E-08 4.381E-05 1.468E-03
ETOT 5 -1.0610492789861 -5.555E-12 3.399E-14 5.512E-12 7.432E-07 1.468E-03
ETOT 6 -1.0610492789861 3.331E-15 1.380E-17 4.239E-15 1.029E-08 1.468E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.029E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.55633551E-03 sigma(3 2)= -7.87571292E-05
sigma(2 2)= -5.77558796E-03 sigma(3 1)= 8.61590669E-05
sigma(3 3)= -5.77558796E-03 sigma(2 1)= 8.61590669E-05
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 9, image: 5, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: 3.331E-15, res2: 4.239E-15, residm: 1.380E-17, diffor: 1.029E-08, }
etotal : -1.06104928E+00
entropy : 0.00000000E+00
fermie : 2.57653222E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.55633551E-03, 8.61590669E-05, 8.61590669E-05, ]
- [ 8.61590669E-05, -5.77558796E-03, -7.87571292E-05, ]
- [ 8.61590669E-05, -7.87571292E-05, -5.77558796E-03, ]
pressure_GPa: 1.6777E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 6.5026E-01, 1.9653E-01, 1.9653E-01, H]
cartesian_forces: # hartree/bohr
- [ -1.46809043E-03, -1.33002828E-03, -1.33002828E-03, ]
- [ 1.46809043E-03, 1.33002828E-03, 1.33002828E-03, ]
force_length_stats: {min: 2.38605113E-03, max: 2.38605113E-03, mean: 2.38605113E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.42188171
2 2.00000 2.47598761
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 39.401E-19; max= 13.796E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.650256819025 0.196529885934 0.196529885934
rms dE/dt= 4.1328E-03; max dE/dt= 4.4043E-03; dE/dt below (all hartree)
1 0.004404271229 0.003990084876 0.003990084876
2 -0.004404271359 -0.003990084815 -0.003990084815
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.03230326507415 0.31199740932959 0.31199740932959
cartesian forces (hartree/bohr) at end:
1 -0.00146809043142 -0.00133002828187 -0.00133002828187
2 0.00146809043142 0.00133002828187 0.00133002828187
frms,max,avg= 1.3775873E-03 1.4680904E-03 2.167E-11 -1.028E-11 -1.028E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.07549223893641 -0.06839279835778 -0.06839279835778
2 0.07549223893641 0.06839279835778 0.06839279835778
frms,max,avg= 7.0838379E-02 7.5492239E-02 1.114E-09 -5.286E-10 -5.286E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25765 Average Vxc (hartree)= -0.44936
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44766
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 9, image: 5, }
comment : Components of total free energy in Hartree
kinetic : 1.39661220812527E+00
hartree : 1.05567939978223E-01
xc : -7.93688899942177E-01
Ewald energy : -1.02062344676318E+00
psp_core : 6.22030071870939E-03
local_psp : -7.55137381102993E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06104927898614E+00
total_energy_eV : -2.88726192248682E+01
band_energy : -1.84978960433713E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.55633551E-03 sigma(3 2)= -7.87571292E-05
sigma(2 2)= -5.77558796E-03 sigma(3 1)= 8.61590669E-05
sigma(3 3)= -5.77558796E-03 sigma(2 1)= 8.61590669E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6777E+02 GPa]
- sigma(1 1)= -1.63473007E+02 sigma(3 2)= -2.31711435E+00
- sigma(2 2)= -1.69923636E+02 sigma(3 1)= 2.53488684E+00
- sigma(3 3)= -1.69923636E+02 sigma(2 1)= 2.53488684E+00
================================================================================
At time step 9
STRING METHOD has reached energy convergence
with Average[Abs(Etotal(t)-Etotal(t-dt))]= 8.781E-06<tolimg= 1.000E-05
================================================================================
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 3.0000000000E+00 3.0000000000E+00 3.0000000000E+00 Bohr
amu 1.00794000E+00 1.00794000E+00
chksymbreak 0
densfor_pred 1
dynimage 0 1 1 1 1 0
ecut 1.50000000E+01 Hartree
ecutsm 5.00000000E-01 Hartree
etotal_2img -1.0610492790E+00
etotal_3img -1.0598266142E+00
etotal_4img -1.0598266142E+00
etotal_5img -1.0610492790E+00
fcart_2img 1.4680904310E-03 -1.3300282824E-03 -1.3300282824E-03
-1.4680904310E-03 1.3300282824E-03 1.3300282824E-03
fcart_3img 4.4547558972E-03 -4.0315907942E-04 -4.0315907942E-04
-4.4547558972E-03 4.0315907942E-04 4.0315907942E-04
fcart_4img -4.4547559000E-03 -4.0315907416E-04 -4.0315907416E-04
4.4547559000E-03 4.0315907416E-04 4.0315907416E-04
fcart_5img -1.4680904314E-03 -1.3300282819E-03 -1.3300282819E-03
1.4680904314E-03 1.3300282819E-03 1.3300282819E-03
- fftalg 512
fxcartfactor 5.00000000E+00
iatfix 1
imgmov 2
istatimg 0
kpt 1.25000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 1.25000000E-01 1.25000000E-01
-3.75000000E-01 1.25000000E-01 1.25000000E-01
-1.25000000E-01 1.25000000E-01 1.25000000E-01
1.25000000E-01 3.75000000E-01 1.25000000E-01
3.75000000E-01 3.75000000E-01 1.25000000E-01
-3.75000000E-01 3.75000000E-01 1.25000000E-01
-1.25000000E-01 3.75000000E-01 1.25000000E-01
1.25000000E-01 -3.75000000E-01 1.25000000E-01
3.75000000E-01 -3.75000000E-01 1.25000000E-01
-3.75000000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
1.25000000E-01 -1.25000000E-01 1.25000000E-01
3.75000000E-01 -1.25000000E-01 1.25000000E-01
1.25000000E-01 3.75000000E-01 3.75000000E-01
3.75000000E-01 3.75000000E-01 3.75000000E-01
-3.75000000E-01 3.75000000E-01 3.75000000E-01
-1.25000000E-01 3.75000000E-01 3.75000000E-01
1.25000000E-01 -3.75000000E-01 3.75000000E-01
3.75000000E-01 -3.75000000E-01 3.75000000E-01
kptrlatt 4 0 0 0 4 0 0 0 4
kptrlen 1.20000000E+01
P mkmem 20
natfix 1
natom 2
nband 1
ndynimage 4
ngfft 12 12 12
nimage 6
nkpt 20
nstep 20
nsym 2
ntimimage 15
ntypat 2
occ 2.000000
optforces 1
prtden 0
prtebands 0
prteig 0
prtgsr 0
prtwf 0
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 8
strten_2img -5.5563355065E-03 -5.7755879565E-03 -5.7755879565E-03
-7.8757129147E-05 -8.6159066769E-05 -8.6159066769E-05
strten_3img -5.1466631784E-03 -5.8145336724E-03 -5.8145336724E-03
-2.6921742174E-05 6.6478895412E-06 6.6478895412E-06
strten_4img -5.1466631773E-03 -5.8145336722E-03 -5.8145336722E-03
-2.6921742136E-05 -6.6478893130E-06 -6.6478893130E-06
strten_5img -5.5563355062E-03 -5.7755879563E-03 -5.7755879563E-03
-7.8757129182E-05 8.6159066907E-05 8.6159066907E-05
symrel 1 0 0 0 1 0 0 0 1 1 0 0 0 0 1 0 1 0
toldff 2.00000000E-06
tolimg 1.00000000E-05 Hartree
typat 1 2
wtk 0.03125 0.03125 0.03125 0.03125 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.03125 0.03125 0.03125 0.03125
0.06250 0.06250
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
4.0583182222E-01 4.0583182222E-01 4.0583182222E-01
xangst_2img 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.5522836069E-01 3.1199740932E-01 3.1199740932E-01
xangst_3img 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
6.9215105771E-01 2.0984742834E-01 2.0984742834E-01
xangst_4img 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
8.9538056801E-01 2.0984742837E-01 2.0984742837E-01
xangst_5img 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.0323032651E+00 3.1199740933E-01 3.1199740933E-01
xangst_6img 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.1816998036E+00 4.0583182222E-01 4.0583182222E-01
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
7.6691100000E-01 7.6691100000E-01 7.6691100000E-01
xcart_2img 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.0492295429E+00 5.8958965779E-01 5.8958965779E-01
xcart_3img 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.3079759417E+00 3.9655416925E-01 3.9655416925E-01
xcart_4img 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.6920240582E+00 3.9655416930E-01 3.9655416930E-01
xcart_5img 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.9507704571E+00 5.8958965780E-01 5.8958965780E-01
xcart_6img 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.2330890000E+00 7.6691100000E-01 7.6691100000E-01
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5563700000E-01 2.5563700000E-01 2.5563700000E-01
xred_2img 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.4974318097E-01 1.9652988593E-01 1.9652988593E-01
xred_3img 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
4.3599198055E-01 1.3218472308E-01 1.3218472308E-01
xred_4img 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.6400801941E-01 1.3218472310E-01 1.3218472310E-01
xred_5img 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
6.5025681902E-01 1.9652988593E-01 1.9652988593E-01
xred_6img 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
7.4436300000E-01 2.5563700000E-01 2.5563700000E-01
znucl 1.00000 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] 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
-
- [2] 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
-
- [3] 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:
-
- [4] 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= 3.5 wall= 4.8
================================================================================
Calculation completed.
.Delivered 216 WARNINGs and 88 COMMENTs to log file.
+Overall time at end (sec) : cpu= 3.5 wall= 4.8
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