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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_t25/t25.abi
- output file -> t25.abo
- root for input files -> t25i
- root for output files -> t25o
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
iatfixx 1 2
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
natfixx 2
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 1.862E-02 1.862E-02
ETOT 2 -1.0576516456946 -8.847E-04 7.880E-10 5.032E-03 1.209E-03 1.741E-02
ETOT 3 -1.0576533420073 -1.696E-06 8.307E-09 3.994E-05 2.089E-05 1.739E-02
ETOT 4 -1.0576533531458 -1.114E-08 7.527E-11 1.022E-08 7.250E-06 1.738E-02
ETOT 5 -1.0576533531484 -2.541E-12 9.012E-15 2.669E-12 6.029E-07 1.738E-02
ETOT 6 -1.0576533531484 -4.441E-15 1.159E-17 1.602E-15 6.185E-09 1.738E-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= 1.7384083E-02 1.7384083E-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= 8.9392542E-01 8.9392542E-01 -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 5.273E-04 1.856E-02
ETOT 3 -1.0519922273186 -2.076E-06 1.145E-08 1.012E-05 4.919E-05 1.861E-02
ETOT 4 -1.0519922299229 -2.604E-09 2.222E-11 6.312E-09 1.294E-06 1.861E-02
ETOT 5 -1.0519922299248 -1.839E-12 1.162E-14 2.316E-12 4.999E-07 1.860E-02
At SCF step 5, forces are converged :
for the second time, max diff in force= 4.999E-07 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.58269234E-03 sigma(3 2)= 3.50237734E-04
sigma(2 2)= -5.41809799E-03 sigma(3 1)= 2.29985887E-04
sigma(3 3)= -5.41809799E-03 sigma(2 1)= 2.29985887E-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: -1.839E-12, res2: 2.316E-12, residm: 1.162E-14, diffor: 4.999E-07, }
etotal : -1.05199223E+00
entropy : 0.00000000E+00
fermie : 3.16287697E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.58269234E-03, 2.29985887E-04, 2.29985887E-04, ]
- [ 2.29985887E-04, -5.41809799E-03, 3.50237734E-04, ]
- [ 2.29985887E-04, 3.50237734E-04, -5.41809799E-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
- [ 1.23400675E-02, 1.86046925E-02, 1.86046925E-02, ]
- [ -1.23400675E-02, -1.86046925E-02, -1.86046925E-02, ]
force_length_stats: {min: 2.90610811E-02, max: 2.90610811E-02, mean: 2.90610811E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.39968512
2 2.00000 2.43087627
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 41.763E-16; max= 11.625E-15
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 -0.037020202448 -0.055814077853 -0.055814077853
2 0.037020202607 0.055814077343 0.055814077343
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 0.01234006750904 0.01860469253266 0.01860469253266
2 -0.01234006750904 -0.01860469253266 -0.01860469253266
frms,max,avg= 1.8604693E-02 1.8604693E-02 -2.648E-11 8.500E-11 8.500E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 0.63455173124595 0.95669167508644 0.95669167508644
2 -0.63455173124595 -0.95669167508644 -0.95669167508644
frms,max,avg= 9.5669168E-01 9.5669168E-01 -1.361E-09 4.371E-09 4.371E-09 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.31629 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 : 1.28169938792525E+00
hartree : 5.85257277031223E-02
xc : -7.64948730186007E-01
Ewald energy : -1.12223048054044E+00
psp_core : 6.22030071870939E-03
local_psp : -5.11258435545402E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05199222992477E+00
total_energy_eV : -2.86261643862204E+01
band_energy : -1.12125655138892E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.58269234E-03 sigma(3 2)= 3.50237734E-04
sigma(2 2)= -5.41809799E-03 sigma(3 1)= 2.29985887E-04
sigma(3 3)= -5.41809799E-03 sigma(2 1)= 2.29985887E-04
-Cartesian components of stress tensor (GPa) [Pressure= 1.4141E+02 GPa]
- sigma(1 1)= -1.05406430E+02 sigma(3 2)= 1.03043482E+01
- sigma(2 2)= -1.59405919E+02 sigma(3 1)= 6.76641727E+00
- sigma(3 3)= -1.59405919E+02 sigma(2 1)= 6.76641727E+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 5.290E-04 1.856E-02
ETOT 3 -1.0519922273203 -2.077E-06 1.145E-08 1.012E-05 4.913E-05 1.861E-02
ETOT 4 -1.0519922299229 -2.603E-09 2.224E-11 6.291E-09 1.295E-06 1.861E-02
ETOT 5 -1.0519922299248 -1.837E-12 1.161E-14 2.310E-12 4.997E-07 1.860E-02
At SCF step 5, forces are converged :
for the second time, max diff in force= 4.997E-07 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.58269234E-03 sigma(3 2)= 3.50237734E-04
sigma(2 2)= -5.41809799E-03 sigma(3 1)= -2.29985884E-04
sigma(3 3)= -5.41809799E-03 sigma(2 1)= -2.29985884E-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: -1.837E-12, res2: 2.310E-12, residm: 1.161E-14, diffor: 4.997E-07, }
etotal : -1.05199223E+00
entropy : 0.00000000E+00
fermie : 3.16287697E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.58269234E-03, -2.29985884E-04, -2.29985884E-04, ]
- [ -2.29985884E-04, -5.41809799E-03, 3.50237734E-04, ]
- [ -2.29985884E-04, 3.50237734E-04, -5.41809799E-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
- [ -1.23400675E-02, 1.86046925E-02, 1.86046925E-02, ]
- [ 1.23400675E-02, -1.86046925E-02, -1.86046925E-02, ]
force_length_stats: {min: 2.90610810E-02, max: 2.90610810E-02, mean: 2.90610810E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.39968512
2 2.00000 2.43087627
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 41.751E-16; max= 11.612E-15
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 0.037020202333 -0.055814077585 -0.055814077585
2 -0.037020202507 0.055814077272 0.055814077272
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 -0.01234006747334 0.01860469247619 0.01860469247619
2 0.01234006747334 -0.01860469247619 -0.01860469247619
frms,max,avg= 1.8604692E-02 1.8604692E-02 2.900E-11 5.224E-11 5.224E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.63455172941053 0.95669167218279 0.95669167218279
2 0.63455172941053 -0.95669167218279 -0.95669167218279
frms,max,avg= 9.5669167E-01 9.5669167E-01 1.491E-09 2.686E-09 2.686E-09 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.31629 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 : 1.28169938779864E+00
hartree : 5.85257276677175E-02
xc : -7.64948730161780E-01
Ewald energy : -1.12223048054044E+00
psp_core : 6.22030071870939E-03
local_psp : -5.11258435407617E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05199222992477E+00
total_energy_eV : -2.86261643862204E+01
band_energy : -1.12125654891348E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.58269234E-03 sigma(3 2)= 3.50237734E-04
sigma(2 2)= -5.41809799E-03 sigma(3 1)= -2.29985884E-04
sigma(3 3)= -5.41809799E-03 sigma(2 1)= -2.29985884E-04
-Cartesian components of stress tensor (GPa) [Pressure= 1.4141E+02 GPa]
- sigma(1 1)= -1.05406430E+02 sigma(3 2)= 1.03043482E+01
- sigma(2 2)= -1.59405919E+02 sigma(3 1)= -6.76641717E+00
- sigma(3 3)= -1.59405919E+02 sigma(2 1)= -6.76641717E+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 1.862E-02 1.862E-02
ETOT 2 -1.0576516439262 -8.842E-04 7.854E-10 5.035E-03 1.205E-03 1.741E-02
ETOT 3 -1.0576533420181 -1.698E-06 8.315E-09 3.991E-05 2.098E-05 1.739E-02
ETOT 4 -1.0576533531458 -1.113E-08 7.530E-11 1.021E-08 7.245E-06 1.738E-02
ETOT 5 -1.0576533531484 -2.534E-12 8.950E-15 2.659E-12 6.031E-07 1.738E-02
ETOT 6 -1.0576533531484 -3.775E-15 1.154E-17 1.552E-15 6.162E-09 1.738E-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= 1.7384083E-02 1.7384083E-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= 8.9392542E-01 8.9392542E-01 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 -1.0595306754569 -1.060E+00 1.075E-06 1.760E+00 1.048E-03 1.048E-03
ETOT 2 -1.0610992710581 -1.569E-03 1.108E-09 7.787E-03 2.309E-03 1.261E-03
ETOT 3 -1.0611012517500 -1.981E-06 8.268E-09 1.013E-04 1.051E-05 1.271E-03
ETOT 4 -1.0611012811648 -2.941E-08 1.361E-10 2.234E-08 1.437E-05 1.286E-03
ETOT 5 -1.0611012811701 -5.300E-12 3.092E-14 5.655E-12 7.472E-07 1.286E-03
ETOT 6 -1.0611012811701 -1.554E-15 1.387E-17 4.401E-15 1.010E-08 1.286E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.010E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.56537714E-03 sigma(3 2)= -8.08955934E-05
sigma(2 2)= -5.77111659E-03 sigma(3 1)= -8.99215027E-05
sigma(3 3)= -5.77111659E-03 sigma(2 1)= -8.99215027E-05
--- !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: -1.554E-15, res2: 4.401E-15, residm: 1.387E-17, diffor: 1.010E-08, }
etotal : -1.06110128E+00
entropy : 0.00000000E+00
fermie : 2.57904998E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.56537714E-03, -8.99215027E-05, -8.99215027E-05, ]
- [ -8.99215027E-05, -5.77111659E-03, -8.08955934E-05, ]
- [ -8.99215027E-05, -8.08955934E-05, -5.77111659E-03, ]
pressure_GPa: 1.6777E+02
xred :
- [ 0.0000E+00, 2.7633E-02, 2.7633E-02, H]
- [ 3.4454E-01, 2.2800E-01, 2.2800E-01, H]
cartesian_forces: # hartree/bohr
- [ 1.33002627E-03, -1.28648290E-03, -1.28648290E-03, ]
- [ -1.33002627E-03, 1.28648290E-03, 1.28648290E-03, ]
force_length_stats: {min: 2.25367398E-03, max: 2.25367398E-03, mean: 2.25367398E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.44886706
2 2.00000 2.45846304
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 35.794E-19; max= 13.867E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.027632699352 0.027632699352
0.344539135967 0.228004300648 0.228004300648
rms dE/dt= 3.9035E-03; max dE/dt= 3.9901E-03; dE/dt below (all hartree)
1 -0.003990078777 0.003859448698 0.003859448698
2 0.003990078867 -0.003859448717 -0.003859448717
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.04386778412655 0.04386778412655
2 0.54696677466331 0.36196403809041 0.36196403809041
cartesian forces (hartree/bohr) at end:
1 0.00133002627396 -0.00128648290236 -0.00128648290236
2 -0.00133002627396 0.00128648290236 0.00128648290236
frms,max,avg= 1.2864829E-03 1.2864829E-03 -1.492E-11 3.174E-12 3.174E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 0.06839269510688 -0.06615360510087 -0.06615360510087
2 -0.06839269510688 0.06615360510087 0.06615360510087
frms,max,avg= 6.6153605E-02 6.6153605E-02 -7.675E-10 1.632E-10 1.632E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25790 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)
-0.44655
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 : 1.39700965402417E+00
hartree : 1.05637145792780E-01
xc : -7.93743642413536E-01
Ewald energy : -1.02105218745983E+00
psp_core : 6.22030071870939E-03
local_psp : -7.55172551832372E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06110128117008E+00
total_energy_eV : -2.88740342762568E+01
band_energy : -1.84550875365523E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.56537714E-03 sigma(3 2)= -8.08955934E-05
sigma(2 2)= -5.77111659E-03 sigma(3 1)= -8.99215027E-05
sigma(3 3)= -5.77111659E-03 sigma(2 1)= -8.99215027E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6777E+02 GPa]
- sigma(1 1)= -1.63739021E+02 sigma(3 2)= -2.38003013E+00
- sigma(2 2)= -1.69792083E+02 sigma(3 1)= -2.64558150E+00
- sigma(3 3)= -1.69792083E+02 sigma(2 1)= -2.64558150E+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 -1.0570315734237 -1.057E+00 2.769E-06 8.634E-01 9.954E-03 9.954E-03
ETOT 2 -1.0576512933342 -6.197E-04 4.101E-10 6.977E-03 3.729E-04 1.033E-02
ETOT 3 -1.0576542188797 -2.926E-06 1.083E-08 2.460E-05 4.464E-05 1.037E-02
ETOT 4 -1.0576542249359 -6.056E-09 5.571E-11 1.862E-08 2.673E-06 1.037E-02
ETOT 5 -1.0576542249408 -4.873E-12 3.383E-14 6.271E-12 6.392E-07 1.037E-02
ETOT 6 -1.0576542249408 0.000E+00 1.019E-17 1.399E-15 1.540E-08 1.037E-02
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.540E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.97455867E-03 sigma(3 2)= 1.55268631E-04
sigma(2 2)= -5.74803157E-03 sigma(3 1)= 1.79917456E-04
sigma(3 3)= -5.74803157E-03 sigma(2 1)= 1.79917456E-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: 0.000E+00, res2: 1.399E-15, residm: 1.019E-17, diffor: 1.540E-08, }
etotal : -1.05765422E+00
entropy : 0.00000000E+00
fermie : 2.86663773E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.97455867E-03, 1.79917456E-04, 1.79917456E-04, ]
- [ 1.79917456E-04, -5.74803157E-03, 1.55268631E-04, ]
- [ 1.79917456E-04, 1.55268631E-04, -5.74803157E-03, ]
pressure_GPa: 1.5172E+02
xred :
- [ 0.0000E+00, 3.1077E-02, 3.1077E-02, H]
- [ 4.4789E-01, 2.2456E-01, 2.2456E-01, H]
cartesian_forces: # hartree/bohr
- [ 1.22146162E-02, 1.03681107E-02, 1.03681107E-02, ]
- [ -1.22146162E-02, -1.03681107E-02, -1.03681107E-02, ]
force_length_stats: {min: 1.90838227E-02, max: 1.90838227E-02, mean: 1.90838227E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.47833188
2 2.00000 2.49142465
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 25.575E-19; max= 10.186E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.031076843168 0.031076843168
0.447893902950 0.224560156832 0.224560156832
rms dE/dt= 3.3054E-02; max dE/dt= 3.6644E-02; dE/dt below (all hartree)
1 -0.036643848624 -0.031104332225 -0.031104332225
2 0.036643848657 0.031104332249 0.031104332249
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.04933547135834 0.04933547135834
2 0.71104573592215 0.35649635085863 0.35649635085863
cartesian forces (hartree/bohr) at end:
1 0.01221461621355 0.01036811074578 0.01036811074578
2 -0.01221461621355 -0.01036811074578 -0.01036811074578
frms,max,avg= 1.0368111E-02 1.0368111E-02 -5.387E-12 -3.985E-12 -3.985E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 0.62810076680178 0.53314964595342 0.53314964595342
2 -0.62810076680178 -0.53314964595342 -0.53314964595342
frms,max,avg= 5.3314965E-01 5.3314965E-01 -2.770E-10 -2.049E-10 -2.049E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.28666 Average Vxc (hartree)= -0.45351
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44049
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 : 1.32883465264273E+00
hartree : 7.97129502395046E-02
xc : -7.77763558422905E-01
Ewald energy : -1.07235129412615E+00
psp_core : 6.22030071870939E-03
local_psp : -6.22307275992684E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05765422494079E+00
total_energy_eV : -2.87802351060147E+01
band_energy : -1.50591219992138E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.97455867E-03 sigma(3 2)= 1.55268631E-04
sigma(2 2)= -5.74803157E-03 sigma(3 1)= 1.79917456E-04
sigma(3 3)= -5.74803157E-03 sigma(2 1)= 1.79917456E-04
-Cartesian components of stress tensor (GPa) [Pressure= 1.5172E+02 GPa]
- sigma(1 1)= -1.16935534E+02 sigma(3 2)= 4.56816007E+00
- sigma(2 2)= -1.69112899E+02 sigma(3 1)= 5.29335343E+00
- sigma(3 3)= -1.69112899E+02 sigma(2 1)= 5.29335343E+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 -1.0570318294332 -1.057E+00 2.708E-06 8.634E-01 9.951E-03 9.951E-03
ETOT 2 -1.0576512926331 -6.195E-04 4.083E-10 6.978E-03 3.754E-04 1.033E-02
ETOT 3 -1.0576542188749 -2.926E-06 1.083E-08 2.458E-05 4.457E-05 1.037E-02
ETOT 4 -1.0576542249236 -6.049E-09 5.579E-11 1.856E-08 2.673E-06 1.037E-02
ETOT 5 -1.0576542249285 -4.861E-12 3.379E-14 6.245E-12 6.391E-07 1.037E-02
ETOT 6 -1.0576542249285 -8.660E-15 1.001E-17 1.399E-15 1.536E-08 1.037E-02
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.536E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.97455867E-03 sigma(3 2)= 1.55268632E-04
sigma(2 2)= -5.74803157E-03 sigma(3 1)= -1.79917457E-04
sigma(3 3)= -5.74803157E-03 sigma(2 1)= -1.79917457E-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: -8.660E-15, res2: 1.399E-15, residm: 1.001E-17, diffor: 1.536E-08, }
etotal : -1.05765422E+00
entropy : 0.00000000E+00
fermie : 2.86663773E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.97455867E-03, -1.79917457E-04, -1.79917457E-04, ]
- [ -1.79917457E-04, -5.74803157E-03, 1.55268632E-04, ]
- [ -1.79917457E-04, 1.55268632E-04, -5.74803157E-03, ]
pressure_GPa: 1.5172E+02
xred :
- [ 0.0000E+00, 3.1077E-02, 3.1077E-02, H]
- [ 5.5211E-01, 2.2456E-01, 2.2456E-01, H]
cartesian_forces: # hartree/bohr
- [ -1.22146162E-02, 1.03681108E-02, 1.03681108E-02, ]
- [ 1.22146162E-02, -1.03681108E-02, -1.03681108E-02, ]
force_length_stats: {min: 1.90838228E-02, max: 1.90838228E-02, mean: 1.90838228E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.47833188
2 2.00000 2.49142465
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 25.298E-19; max= 10.014E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.031076843071 0.031076843071
0.552106097042 0.224560156929 0.224560156929
rms dE/dt= 3.3054E-02; max dE/dt= 3.6644E-02; dE/dt below (all hartree)
1 0.036643848654 -0.031104332330 -0.031104332330
2 -0.036643848659 0.031104332333 0.031104332333
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.04933547120509 0.04933547120509
2 0.87648588983470 0.35649635101187 0.35649635101187
cartesian forces (hartree/bohr) at end:
1 -0.01221461621890 0.01036811077726 0.01036811077726
2 0.01221461621890 -0.01036811077726 -0.01036811077726
frms,max,avg= 1.0368111E-02 1.0368111E-02 8.361E-13 -5.179E-13 -5.179E-13 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.62810076707682 0.53314964757205 0.53314964757205
2 0.62810076707682 -0.53314964757205 -0.53314964757205
frms,max,avg= 5.3314965E-01 5.3314965E-01 4.299E-11 -2.663E-11 -2.663E-11 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.28666 Average Vxc (hartree)= -0.45351
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44085
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 : 1.32883465249960E+00
hartree : 7.97129501764489E-02
xc : -7.77763558384881E-01
Ewald energy : -1.07235129428952E+00
psp_core : 6.22030071870939E-03
local_psp : -6.22307275648840E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05765422492848E+00
total_energy_eV : -2.87802351056798E+01
band_energy : -1.50591219894670E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.97455867E-03 sigma(3 2)= 1.55268632E-04
sigma(2 2)= -5.74803157E-03 sigma(3 1)= -1.79917457E-04
sigma(3 3)= -5.74803157E-03 sigma(2 1)= -1.79917457E-04
-Cartesian components of stress tensor (GPa) [Pressure= 1.5172E+02 GPa]
- sigma(1 1)= -1.16935533E+02 sigma(3 2)= 4.56816010E+00
- sigma(2 2)= -1.69112899E+02 sigma(3 1)= -5.29335344E+00
- sigma(3 3)= -1.69112899E+02 sigma(2 1)= -5.29335344E+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 -1.0595312144654 -1.060E+00 9.402E-07 1.760E+00 1.047E-03 1.047E-03
ETOT 2 -1.0610992705923 -1.568E-03 1.107E-09 7.787E-03 2.308E-03 1.261E-03
ETOT 3 -1.0611012517692 -1.981E-06 8.260E-09 1.013E-04 1.058E-05 1.271E-03
ETOT 4 -1.0611012811646 -2.940E-08 1.360E-10 2.233E-08 1.437E-05 1.286E-03
ETOT 5 -1.0611012811699 -5.302E-12 3.078E-14 5.655E-12 7.469E-07 1.286E-03
ETOT 6 -1.0611012811699 -4.441E-16 1.398E-17 4.395E-15 1.011E-08 1.286E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.011E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.56537714E-03 sigma(3 2)= -8.08955936E-05
sigma(2 2)= -5.77111659E-03 sigma(3 1)= 8.99215032E-05
sigma(3 3)= -5.77111659E-03 sigma(2 1)= 8.99215032E-05
--- !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: -4.441E-16, res2: 4.395E-15, residm: 1.398E-17, diffor: 1.011E-08, }
etotal : -1.06110128E+00
entropy : 0.00000000E+00
fermie : 2.57904998E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.56537714E-03, 8.99215032E-05, 8.99215032E-05, ]
- [ 8.99215032E-05, -5.77111659E-03, -8.08955936E-05, ]
- [ 8.99215032E-05, -8.08955936E-05, -5.77111659E-03, ]
pressure_GPa: 1.6777E+02
xred :
- [ 0.0000E+00, 2.7633E-02, 2.7633E-02, H]
- [ 6.5546E-01, 2.2800E-01, 2.2800E-01, H]
cartesian_forces: # hartree/bohr
- [ -1.33002626E-03, -1.28648291E-03, -1.28648291E-03, ]
- [ 1.33002626E-03, 1.28648291E-03, 1.28648291E-03, ]
force_length_stats: {min: 2.25367398E-03, max: 2.25367398E-03, mean: 2.25367398E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.44886706
2 2.00000 2.45846304
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 35.822E-19; max= 13.979E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.027632699361 0.027632699361
0.655460864033 0.228004300639 0.228004300639
rms dE/dt= 3.9035E-03; max dE/dt= 3.9901E-03; dE/dt below (all hartree)
1 0.003990078736 0.003859448729 0.003859448729
2 -0.003990078828 -0.003859448739 -0.003859448739
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.04386778414062 0.04386778414062
2 1.04056485110660 0.36196403807634 0.36196403807634
cartesian forces (hartree/bohr) at end:
1 -0.00133002626058 -0.00128648291135 -0.00128648291135
2 0.00133002626058 0.00128648291135 0.00128648291135
frms,max,avg= 1.2864829E-03 1.2864829E-03 1.527E-11 1.783E-12 1.783E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.06839269441880 -0.06615360556335 -0.06615360556335
2 0.06839269441880 0.06615360556335 0.06615360556335
frms,max,avg= 6.6153606E-02 6.6153606E-02 7.853E-10 9.171E-11 9.171E-11 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25790 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)
-0.44746
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 : 1.39700965403534E+00
hartree : 1.05637145797885E-01
xc : -7.93743642416536E-01
Ewald energy : -1.02105218743802E+00
psp_core : 6.22030071870939E-03
local_psp : -7.55172551867317E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06110128116994E+00
total_energy_eV : -2.88740342762530E+01
band_energy : -1.84550875345689E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.56537714E-03 sigma(3 2)= -8.08955936E-05
sigma(2 2)= -5.77111659E-03 sigma(3 1)= 8.99215032E-05
sigma(3 3)= -5.77111659E-03 sigma(2 1)= 8.99215032E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6777E+02 GPa]
- sigma(1 1)= -1.63739021E+02 sigma(3 2)= -2.38003013E+00
- sigma(2 2)= -1.69792083E+02 sigma(3 1)= 2.64558152E+00
- sigma(3 3)= -1.69792083E+02 sigma(2 1)= 2.64558152E+00
------------------------------------------------------------
STRING METHOD:
Average[Abs(Etotal(t)-Etotal(t-dt))]= 4.555E-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 -1.0595753144672 -1.060E+00 1.132E-06 1.685E+00 2.867E-03 2.867E-03
ETOT 2 -1.0610688178360 -1.494E-03 1.121E-09 7.571E-03 2.149E-03 7.182E-04
ETOT 3 -1.0610707943782 -1.977E-06 8.575E-09 9.450E-05 1.030E-05 7.079E-04
ETOT 4 -1.0610708217870 -2.741E-08 1.264E-10 2.141E-08 1.353E-05 6.944E-04
ETOT 5 -1.0610708217922 -5.189E-12 2.796E-14 5.399E-12 7.355E-07 6.936E-04
ETOT 6 -1.0610708217922 2.220E-16 1.636E-17 4.036E-15 1.028E-08 6.936E-04
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)= -5.42474958E-03 sigma(3 2)= -4.05241489E-05
sigma(2 2)= -5.74442391E-03 sigma(3 1)= -2.84981330E-05
sigma(3 3)= -5.74442391E-03 sigma(2 1)= -2.84981330E-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: 2.220E-16, res2: 4.036E-15, residm: 1.636E-17, diffor: 1.028E-08, }
etotal : -1.06107082E+00
entropy : 0.00000000E+00
fermie : 2.61149014E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.42474958E-03, -2.84981330E-05, -2.84981330E-05, ]
- [ -2.84981330E-05, -5.74442391E-03, -4.05241489E-05, ]
- [ -2.84981330E-05, -4.05241489E-05, -5.74442391E-03, ]
pressure_GPa: 1.6587E+02
xred :
- [ 0.0000E+00, 2.6614E-02, 2.6614E-02, H]
- [ 3.4854E-01, 2.2902E-01, 2.2902E-01, H]
cartesian_forces: # hartree/bohr
- [ 4.26033810E-03, 6.93620780E-04, 6.93620780E-04, ]
- [ -4.26033810E-03, -6.93620780E-04, -6.93620780E-04, ]
force_length_stats: {min: 4.37180744E-03, max: 4.37180744E-03, mean: 4.37180744E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.44970481
2 2.00000 2.46776124
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 37.589E-19; max= 16.363E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.026613552126 0.026613552126
0.348542790165 0.229023447874 0.229023447874
rms dE/dt= 7.5722E-03; max dE/dt= 1.2781E-02; dE/dt below (all hartree)
1 -0.012781014243 -0.002080862353 -0.002080862353
2 0.012781014355 0.002080862330 0.002080862330
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.04224985567390 0.04224985567390
2 0.55332270232030 0.36358196654307 0.36358196654307
cartesian forces (hartree/bohr) at end:
1 0.00426033809956 0.00069362078034 0.00069362078034
2 -0.00426033809956 -0.00069362078034 -0.00069362078034
frms,max,avg= 6.9362078E-04 6.9362078E-04 -1.869E-11 3.832E-12 3.832E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 0.21907537497590 0.03566741159817 0.03566741159817
2 -0.21907537497590 -0.03566741159817 -0.03566741159817
frms,max,avg= 3.5667412E-02 3.5667412E-02 -9.610E-10 1.970E-10 1.970E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.26115 Average Vxc (hartree)= -0.44977
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44571
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 : 1.39068000113436E+00
hartree : 1.03199067368281E-01
xc : -7.92256677073504E-01
Ewald energy : -1.02675966577988E+00
psp_core : 6.22030071870939E-03
local_psp : -7.42153848160160E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06107082179220E+00
total_energy_eV : -2.88732054344332E+01
band_energy : -1.80773111459424E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.42474958E-03 sigma(3 2)= -4.05241489E-05
sigma(2 2)= -5.74442391E-03 sigma(3 1)= -2.84981330E-05
sigma(3 3)= -5.74442391E-03 sigma(2 1)= -2.84981330E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6587E+02 GPa]
- sigma(1 1)= -1.59601616E+02 sigma(3 2)= -1.19226142E+00
- sigma(2 2)= -1.69006758E+02 sigma(3 1)= -8.38443878E-01
- sigma(3 3)= -1.69006758E+02 sigma(2 1)= -8.38443878E-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: 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 -1.0584793244632 -1.058E+00 3.214E-06 1.053E+00 4.452E-03 4.452E-03
ETOT 2 -1.0592432984095 -7.640E-04 5.341E-10 8.561E-03 1.968E-04 4.649E-03
ETOT 3 -1.0592466860702 -3.388E-06 1.000E-08 3.665E-05 4.154E-05 4.691E-03
ETOT 4 -1.0592466952023 -9.132E-09 7.749E-11 2.961E-08 3.126E-06 4.688E-03
ETOT 5 -1.0592466952098 -7.509E-12 4.016E-14 1.084E-11 6.322E-07 4.687E-03
ETOT 6 -1.0592466952098 -4.885E-15 3.479E-17 3.421E-15 1.961E-08 4.687E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.961E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.45155245E-03 sigma(3 2)= 4.63515998E-05
sigma(2 2)= -5.82198900E-03 sigma(3 1)= 1.00998948E-04
sigma(3 3)= -5.82198900E-03 sigma(2 1)= 1.00998948E-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: -4.885E-15, res2: 3.421E-15, residm: 3.479E-17, diffor: 1.961E-08, }
etotal : -1.05924670E+00
entropy : 0.00000000E+00
fermie : 2.69868272E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.45155245E-03, 1.00998948E-04, 1.00998948E-04, ]
- [ 1.00998948E-04, -5.82198900E-03, 4.63515998E-05, ]
- [ 1.00998948E-04, 4.63515998E-05, -5.82198900E-03, ]
pressure_GPa: 1.5785E+02
xred :
- [ 0.0000E+00, 4.8189E-02, 4.8189E-02, H]
- [ 4.4652E-01, 2.0745E-01, 2.0745E-01, H]
cartesian_forces: # hartree/bohr
- [ 9.38044652E-03, 4.68684880E-03, 4.68684880E-03, ]
- [ -9.38044652E-03, -4.68684880E-03, -4.68684880E-03, ]
force_length_stats: {min: 1.14858992E-02, max: 1.14858992E-02, mean: 1.14858992E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.49831195
2 2.00000 2.52514476
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 68.454E-19; max= 34.787E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.048189438146 0.048189438146
0.446515581672 0.207447561854 0.207447561854
rms dE/dt= 1.9894E-02; max dE/dt= 2.8141E-02; dE/dt below (all hartree)
1 -0.028141339560 -0.014060546391 -0.014060546391
2 0.028141339535 0.014060546391 0.014060546391
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.07650225708445 0.07650225708445
2 0.70885760730296 0.32932956513252 0.32932956513252
cartesian forces (hartree/bohr) at end:
1 0.00938044651572 0.00468684879699 0.00468684879699
2 -0.00938044651572 -0.00468684879699 -0.00468684879699
frms,max,avg= 4.6868488E-03 4.6868488E-03 4.180E-12 -4.868E-14 -4.868E-14 h/b
cartesian forces (eV/Angstrom) at end:
1 0.48236191350245 0.24100743501120 0.24100743501120
2 -0.48236191350245 -0.24100743501120 -0.24100743501120
frms,max,avg= 2.4100744E-01 2.4100744E-01 2.149E-10 -2.503E-12 -2.503E-12 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.26987 Average Vxc (hartree)= -0.45141
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44618
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 : 1.35531507846961E+00
hartree : 9.10107963956212E-02
xc : -7.84599504168197E-01
Ewald energy : -1.04327133119926E+00
psp_core : 6.22030071870939E-03
local_psp : -6.83922035426289E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05924669520980E+00
total_energy_eV : -2.88235684257903E+01
band_energy : -1.72159750430579E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.45155245E-03 sigma(3 2)= 4.63515998E-05
sigma(2 2)= -5.82198900E-03 sigma(3 1)= 1.00998948E-04
sigma(3 3)= -5.82198900E-03 sigma(2 1)= 1.00998948E-04
-Cartesian components of stress tensor (GPa) [Pressure= 1.5785E+02 GPa]
- sigma(1 1)= -1.30969173E+02 sigma(3 2)= 1.36371092E+00
- sigma(2 2)= -1.71288801E+02 sigma(3 1)= 2.97149115E+00
- sigma(3 3)= -1.71288801E+02 sigma(2 1)= 2.97149115E+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 -1.0584795492135 -1.058E+00 3.139E-06 1.053E+00 4.450E-03 4.450E-03
ETOT 2 -1.0592432981189 -7.637E-04 5.311E-10 8.562E-03 1.994E-04 4.649E-03
ETOT 3 -1.0592466860761 -3.388E-06 1.000E-08 3.663E-05 4.146E-05 4.691E-03
ETOT 4 -1.0592466951990 -9.123E-09 7.746E-11 2.954E-08 3.128E-06 4.688E-03
ETOT 5 -1.0592466952065 -7.496E-12 3.969E-14 1.081E-11 6.318E-07 4.687E-03
ETOT 6 -1.0592466952065 1.332E-15 3.484E-17 3.424E-15 1.958E-08 4.687E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.958E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.45155244E-03 sigma(3 2)= 4.63516001E-05
sigma(2 2)= -5.82198900E-03 sigma(3 1)= -1.00998948E-04
sigma(3 3)= -5.82198900E-03 sigma(2 1)= -1.00998948E-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: 1.332E-15, res2: 3.424E-15, residm: 3.484E-17, diffor: 1.958E-08, }
etotal : -1.05924670E+00
entropy : 0.00000000E+00
fermie : 2.69868272E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.45155244E-03, -1.00998948E-04, -1.00998948E-04, ]
- [ -1.00998948E-04, -5.82198900E-03, 4.63516001E-05, ]
- [ -1.00998948E-04, 4.63516001E-05, -5.82198900E-03, ]
pressure_GPa: 1.5785E+02
xred :
- [ 0.0000E+00, 4.8189E-02, 4.8189E-02, H]
- [ 5.5348E-01, 2.0745E-01, 2.0745E-01, H]
cartesian_forces: # hartree/bohr
- [ -9.38044652E-03, 4.68684881E-03, 4.68684881E-03, ]
- [ 9.38044652E-03, -4.68684881E-03, -4.68684881E-03, ]
force_length_stats: {min: 1.14858992E-02, max: 1.14858992E-02, mean: 1.14858992E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.49831195
2 2.00000 2.52514476
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 68.511E-19; max= 34.843E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.048189438105 0.048189438105
0.553484418292 0.207447561895 0.207447561895
rms dE/dt= 1.9894E-02; max dE/dt= 2.8141E-02; dE/dt below (all hartree)
1 0.028141339579 -0.014060546433 -0.014060546433
2 -0.028141339552 0.014060546437 0.014060546437
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.07650225701912 0.07650225701912
2 0.87867401840918 0.32932956519784 0.32932956519784
cartesian forces (hartree/bohr) at end:
1 -0.00938044652186 0.00468684881178 0.00468684881178
2 0.00938044652186 -0.00468684881178 -0.00468684881178
frms,max,avg= 4.6868488E-03 4.6868488E-03 -4.612E-12 -6.385E-13 -6.385E-13 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.48236191381853 0.24100743577158 0.24100743577158
2 0.48236191381853 -0.24100743577158 -0.24100743577158
frms,max,avg= 2.4100744E-01 2.4100744E-01 -2.372E-10 -3.283E-11 -3.283E-11 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.26987 Average Vxc (hartree)= -0.45141
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44652
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 : 1.35531507838953E+00
hartree : 9.10107963627794E-02
xc : -7.84599504148252E-01
Ewald energy : -1.04327133128104E+00
psp_core : 6.22030071870939E-03
local_psp : -6.83922035248186E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05924669520646E+00
total_energy_eV : -2.88235684256993E+01
band_energy : -1.72159750368174E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.45155244E-03 sigma(3 2)= 4.63516001E-05
sigma(2 2)= -5.82198900E-03 sigma(3 1)= -1.00998948E-04
sigma(3 3)= -5.82198900E-03 sigma(2 1)= -1.00998948E-04
-Cartesian components of stress tensor (GPa) [Pressure= 1.5785E+02 GPa]
- sigma(1 1)= -1.30969173E+02 sigma(3 2)= 1.36371093E+00
- sigma(2 2)= -1.71288801E+02 sigma(3 1)= -2.97149115E+00
- sigma(3 3)= -1.71288801E+02 sigma(2 1)= -2.97149115E+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 -1.0595759529269 -1.060E+00 1.007E-06 1.685E+00 2.865E-03 2.865E-03
ETOT 2 -1.0610688169330 -1.493E-03 1.121E-09 7.573E-03 2.147E-03 7.183E-04
ETOT 3 -1.0610707943979 -1.977E-06 8.567E-09 9.445E-05 1.039E-05 7.079E-04
ETOT 4 -1.0610708217869 -2.739E-08 1.262E-10 2.140E-08 1.352E-05 6.944E-04
ETOT 5 -1.0610708217921 -5.181E-12 2.780E-14 5.403E-12 7.352E-07 6.936E-04
ETOT 6 -1.0610708217921 1.110E-15 1.648E-17 4.034E-15 1.030E-08 6.936E-04
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)= -5.42474958E-03 sigma(3 2)= -4.05241489E-05
sigma(2 2)= -5.74442391E-03 sigma(3 1)= 2.84981330E-05
sigma(3 3)= -5.74442391E-03 sigma(2 1)= 2.84981330E-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: 1.110E-15, res2: 4.034E-15, residm: 1.648E-17, diffor: 1.030E-08, }
etotal : -1.06107082E+00
entropy : 0.00000000E+00
fermie : 2.61149014E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.42474958E-03, 2.84981330E-05, 2.84981330E-05, ]
- [ 2.84981330E-05, -5.74442391E-03, -4.05241489E-05, ]
- [ 2.84981330E-05, -4.05241489E-05, -5.74442391E-03, ]
pressure_GPa: 1.6587E+02
xred :
- [ 0.0000E+00, 2.6614E-02, 2.6614E-02, H]
- [ 6.5146E-01, 2.2902E-01, 2.2902E-01, H]
cartesian_forces: # hartree/bohr
- [ -4.26033811E-03, 6.93620786E-04, 6.93620786E-04, ]
- [ 4.26033811E-03, -6.93620786E-04, -6.93620786E-04, ]
force_length_stats: {min: 4.37180745E-03, max: 4.37180745E-03, mean: 4.37180745E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.44970481
2 2.00000 2.46776124
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 37.755E-19; max= 16.477E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.026613552119 0.026613552119
0.651457209829 0.229023447881 0.229023447881
rms dE/dt= 7.5722E-03; max dE/dt= 1.2781E-02; dE/dt below (all hartree)
1 0.012781014263 -0.002080862367 -0.002080862367
2 -0.012781014375 0.002080862347 0.002080862347
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.04224985566362 0.04224985566362
2 1.03420892343976 0.36358196655334 0.36358196655334
cartesian forces (hartree/bohr) at end:
1 -0.00426033810643 0.00069362078564 0.00069362078564
2 0.00426033810643 -0.00069362078564 -0.00069362078564
frms,max,avg= 6.9362079E-04 6.9362079E-04 1.867E-11 3.270E-12 3.270E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.21907537532885 0.03566741187055 0.03566741187055
2 0.21907537532885 -0.03566741187055 -0.03566741187055
frms,max,avg= 3.5667412E-02 3.5667412E-02 9.602E-10 1.682E-10 1.682E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.26115 Average Vxc (hartree)= -0.44977
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44660
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 : 1.39068000110152E+00
hartree : 1.03199067356112E-01
xc : -7.92256677066008E-01
Ewald energy : -1.02675966580039E+00
psp_core : 6.22030071870939E-03
local_psp : -7.42153848102001E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06107082179206E+00
total_energy_eV : -2.88732054344294E+01
band_energy : -1.80773111407443E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.42474958E-03 sigma(3 2)= -4.05241489E-05
sigma(2 2)= -5.74442391E-03 sigma(3 1)= 2.84981330E-05
sigma(3 3)= -5.74442391E-03 sigma(2 1)= 2.84981330E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6587E+02 GPa]
- sigma(1 1)= -1.59601616E+02 sigma(3 2)= -1.19226142E+00
- sigma(2 2)= -1.69006758E+02 sigma(3 1)= 8.38443878E-01
- sigma(3 3)= -1.69006758E+02 sigma(2 1)= 8.38443878E-01
------------------------------------------------------------
STRING METHOD:
Average[Abs(Etotal(t)-Etotal(t-dt))]= 8.115E-04 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 -1.0595424945012 -1.060E+00 1.148E-06 1.709E+00 1.978E-03 1.978E-03
ETOT 2 -1.0610579618000 -1.515E-03 1.133E-09 7.706E-03 2.169E-03 1.911E-04
ETOT 3 -1.0610599674468 -2.006E-06 8.887E-09 9.714E-05 8.618E-06 1.997E-04
ETOT 4 -1.0610599956582 -2.821E-08 1.298E-10 2.215E-08 1.344E-05 2.131E-04
ETOT 5 -1.0610599956636 -5.390E-12 3.108E-14 5.415E-12 7.425E-07 2.139E-04
ETOT 6 -1.0610599956636 -2.220E-15 1.533E-17 4.076E-15 1.020E-08 2.139E-04
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)= -5.47986129E-03 sigma(3 2)= -5.74855747E-05
sigma(2 2)= -5.75966865E-03 sigma(3 1)= -5.33809979E-05
sigma(3 3)= -5.75966865E-03 sigma(2 1)= -5.33809979E-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: -2.220E-15, res2: 4.076E-15, residm: 1.533E-17, diffor: 1.020E-08, }
etotal : -1.06106000E+00
entropy : 0.00000000E+00
fermie : 2.59551573E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.47986129E-03, -5.33809979E-05, -5.33809979E-05, ]
- [ -5.33809979E-05, -5.75966865E-03, -5.74855747E-05, ]
- [ -5.33809979E-05, -5.74855747E-05, -5.75966865E-03, ]
pressure_GPa: 1.6671E+02
xred :
- [ 0.0000E+00, 2.8240E-02, 2.8240E-02, H]
- [ 3.4995E-01, 2.2740E-01, 2.2740E-01, H]
cartesian_forces: # hartree/bohr
- [ 3.06978362E-03, -2.13888282E-04, -2.13888282E-04, ]
- [ -3.06978362E-03, 2.13888282E-04, 2.13888282E-04, ]
force_length_stats: {min: 3.08465036E-03, max: 3.08465036E-03, mean: 3.08465036E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.45033889
2 2.00000 2.47154769
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 38.651E-19; max= 15.331E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.028240412002 0.028240412002
0.349950951817 0.227396587998 0.227396587998
rms dE/dt= 5.3428E-03; max dE/dt= 9.2094E-03; dE/dt below (all hartree)
1 -0.009209350789 0.000641664835 0.000641664835
2 0.009209350907 -0.000641664856 -0.000641664856
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.04483254717849 0.04483254717849
2 0.55555820347738 0.36099927503847 0.36099927503847
cartesian forces (hartree/bohr) at end:
1 0.00306978361598 -0.00021388828182 -0.00021388828182
2 -0.00306978361598 0.00021388828182 0.00021388828182
frms,max,avg= 2.1388828E-04 2.1388828E-04 -1.978E-11 3.496E-12 3.496E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 0.15785460708763 -0.01099857674371 -0.01099857674371
2 -0.15785460708763 0.01099857674371 0.01099857674371
frms,max,avg= 1.0998577E-02 1.0998577E-02 -1.017E-09 1.797E-10 1.797E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25955 Average Vxc (hartree)= -0.44958
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44622
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 : 1.39325199642241E+00
hartree : 1.04242673939182E-01
xc : -7.92885534956745E-01
Ewald energy : -1.02396497829373E+00
psp_core : 6.22030071870939E-03
local_psp : -7.47924453493392E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06105999566357E+00
total_energy_eV : -2.88729108404913E+01
band_energy : -1.82715314026307E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.47986129E-03 sigma(3 2)= -5.74855747E-05
sigma(2 2)= -5.75966865E-03 sigma(3 1)= -5.33809979E-05
sigma(3 3)= -5.75966865E-03 sigma(2 1)= -5.33809979E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6671E+02 GPa]
- sigma(1 1)= -1.61223058E+02 sigma(3 2)= -1.69128371E+00
- sigma(2 2)= -1.69455274E+02 sigma(3 1)= -1.57052292E+00
- sigma(3 3)= -1.69455274E+02 sigma(2 1)= -1.57052292E+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 -1.0587552473084 -1.059E+00 3.419E-06 1.143E+00 2.059E-03 2.059E-03
ETOT 2 -1.0595912606476 -8.360E-04 5.678E-10 9.260E-03 1.156E-04 2.175E-03
ETOT 3 -1.0595948341168 -3.573E-06 1.016E-08 4.364E-05 3.997E-05 2.215E-03
ETOT 4 -1.0595948451378 -1.102E-08 1.110E-10 3.619E-08 2.960E-06 2.212E-03
ETOT 5 -1.0595948451474 -9.550E-12 5.032E-14 1.307E-11 6.476E-07 2.211E-03
ETOT 6 -1.0595948451474 -2.665E-15 9.483E-18 4.215E-15 1.842E-08 2.211E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.842E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.73696090E-03 sigma(3 2)= 8.02910894E-06
sigma(2 2)= -5.82773205E-03 sigma(3 1)= 5.88238416E-05
sigma(3 3)= -5.82773205E-03 sigma(2 1)= 5.88238416E-05
--- !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: -2.665E-15, res2: 4.215E-15, residm: 9.483E-18, diffor: 1.842E-08, }
etotal : -1.05959485E+00
entropy : 0.00000000E+00
fermie : 2.62507091E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.73696090E-03, 5.88238416E-05, 5.88238416E-05, ]
- [ 5.88238416E-05, -5.82773205E-03, 8.02910894E-06, ]
- [ 5.88238416E-05, 8.02910894E-06, -5.82773205E-03, ]
pressure_GPa: 1.6076E+02
xred :
- [ 0.0000E+00, 5.5771E-02, 5.5771E-02, H]
- [ 4.4511E-01, 1.9987E-01, 1.9987E-01, H]
cartesian_forces: # hartree/bohr
- [ 7.32811283E-03, 2.21103412E-03, 2.21103412E-03, ]
- [ -7.32811283E-03, -2.21103412E-03, -2.21103412E-03, ]
force_length_stats: {min: 7.96734469E-03, max: 7.96734469E-03, mean: 7.96734469E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.49221659
2 2.00000 2.53714494
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 36.472E-19; max= 94.828E-19
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.055771094808 0.055771094808
0.445110373249 0.199865905192 0.199865905192
rms dE/dt= 1.3800E-02; max dE/dt= 2.1984E-02; dE/dt below (all hartree)
1 -0.021984338513 -0.006633102367 -0.006633102367
2 0.021984338474 0.006633102363 0.006633102363
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.08853837681156 0.08853837681156
2 0.70662679449126 0.31729344540541 0.31729344540541
cartesian forces (hartree/bohr) at end:
1 0.00732811283113 0.00221103412162 0.00221103412162
2 -0.00732811283113 -0.00221103412162 -0.00221103412162
frms,max,avg= 2.2110341E-03 2.2110341E-03 6.625E-12 7.761E-13 7.761E-13 h/b
cartesian forces (eV/Angstrom) at end:
1 0.37682668108192 0.11369593632206 0.11369593632206
2 -0.37682668108192 -0.11369593632206 -0.11369593632206
frms,max,avg= 1.1369594E-01 1.1369594E-01 3.407E-10 3.991E-11 3.991E-11 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.26251 Average Vxc (hartree)= -0.45051
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44871
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 : 1.36712512780259E+00
hartree : 9.58998986500016E-02
xc : -7.87561115041791E-01
Ewald energy : -1.03026032665731E+00
psp_core : 6.22030071870939E-03
local_psp : -7.11018730619589E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05959484514738E+00
total_energy_eV : -2.88330420673827E+01
band_energy : -1.81580513851411E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.73696090E-03 sigma(3 2)= 8.02910894E-06
sigma(2 2)= -5.82773205E-03 sigma(3 1)= 5.88238416E-05
sigma(3 3)= -5.82773205E-03 sigma(2 1)= 5.88238416E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6076E+02 GPa]
- sigma(1 1)= -1.39366178E+02 sigma(3 2)= 2.36224501E-01
- sigma(2 2)= -1.71457768E+02 sigma(3 1)= 1.73065688E+00
- sigma(3 3)= -1.71457768E+02 sigma(2 1)= 1.73065688E+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 -1.0587554455632 -1.059E+00 3.345E-06 1.143E+00 2.057E-03 2.057E-03
ETOT 2 -1.0595912607983 -8.358E-04 5.640E-10 9.260E-03 1.178E-04 2.175E-03
ETOT 3 -1.0595948341260 -3.573E-06 1.013E-08 4.361E-05 3.990E-05 2.215E-03
ETOT 4 -1.0595948451369 -1.101E-08 1.110E-10 3.611E-08 2.962E-06 2.212E-03
ETOT 5 -1.0595948451464 -9.524E-12 5.008E-14 1.303E-11 6.469E-07 2.211E-03
ETOT 6 -1.0595948451464 -7.327E-15 9.460E-18 4.185E-15 1.840E-08 2.211E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.840E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.73696090E-03 sigma(3 2)= 8.02910903E-06
sigma(2 2)= -5.82773205E-03 sigma(3 1)= -5.88238415E-05
sigma(3 3)= -5.82773205E-03 sigma(2 1)= -5.88238415E-05
--- !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: -7.327E-15, res2: 4.185E-15, residm: 9.460E-18, diffor: 1.840E-08, }
etotal : -1.05959485E+00
entropy : 0.00000000E+00
fermie : 2.62507091E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.73696090E-03, -5.88238415E-05, -5.88238415E-05, ]
- [ -5.88238415E-05, -5.82773205E-03, 8.02910903E-06, ]
- [ -5.88238415E-05, 8.02910903E-06, -5.82773205E-03, ]
pressure_GPa: 1.6076E+02
xred :
- [ 0.0000E+00, 5.5771E-02, 5.5771E-02, H]
- [ 5.5489E-01, 1.9987E-01, 1.9987E-01, H]
cartesian_forces: # hartree/bohr
- [ -7.32811283E-03, 2.21103413E-03, 2.21103413E-03, ]
- [ 7.32811283E-03, -2.21103413E-03, -2.21103413E-03, ]
force_length_stats: {min: 7.96734470E-03, max: 7.96734470E-03, mean: 7.96734470E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.49221659
2 2.00000 2.53714494
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 36.293E-19; max= 94.604E-19
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.055771094789 0.055771094789
0.554889626729 0.199865905211 0.199865905211
rms dE/dt= 1.3800E-02; max dE/dt= 2.1984E-02; dE/dt below (all hartree)
1 0.021984338513 -0.006633102380 -0.006633102380
2 -0.021984338490 0.006633102391 0.006633102391
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.08853837678132 0.08853837678132
2 0.88090483124407 0.31729344543565 0.31729344543565
cartesian forces (hartree/bohr) at end:
1 -0.00732811283380 0.00221103412846 0.00221103412846
2 0.00732811283380 -0.00221103412846 -0.00221103412846
frms,max,avg= 2.2110341E-03 2.2110341E-03 -3.881E-12 -1.840E-12 -1.840E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.37682668121920 0.11369593667385 0.11369593667385
2 0.37682668121920 -0.11369593667385 -0.11369593667385
frms,max,avg= 1.1369594E-01 1.1369594E-01 -1.996E-10 -9.460E-11 -9.460E-11 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.26251 Average Vxc (hartree)= -0.45051
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44904
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 : 1.36712512775568E+00
hartree : 9.58998986315727E-02
xc : -7.87561115030524E-01
Ewald energy : -1.03026032669726E+00
psp_core : 6.22030071870939E-03
local_psp : -7.11018730524577E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05959484514639E+00
total_energy_eV : -2.88330420673558E+01
band_energy : -1.81580513799998E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.73696090E-03 sigma(3 2)= 8.02910903E-06
sigma(2 2)= -5.82773205E-03 sigma(3 1)= -5.88238415E-05
sigma(3 3)= -5.82773205E-03 sigma(2 1)= -5.88238415E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6076E+02 GPa]
- sigma(1 1)= -1.39366178E+02 sigma(3 2)= 2.36224504E-01
- sigma(2 2)= -1.71457767E+02 sigma(3 1)= -1.73065688E+00
- sigma(3 3)= -1.71457767E+02 sigma(2 1)= -1.73065688E+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 -1.0595430576478 -1.060E+00 1.035E-06 1.709E+00 1.977E-03 1.977E-03
ETOT 2 -1.0610579612451 -1.515E-03 1.133E-09 7.707E-03 2.168E-03 1.910E-04
ETOT 3 -1.0610599674668 -2.006E-06 8.877E-09 9.709E-05 8.694E-06 1.997E-04
ETOT 4 -1.0610599956582 -2.819E-08 1.297E-10 2.214E-08 1.343E-05 2.131E-04
ETOT 5 -1.0610599956636 -5.393E-12 3.092E-14 5.416E-12 7.422E-07 2.139E-04
ETOT 6 -1.0610599956636 4.441E-16 1.545E-17 4.069E-15 1.022E-08 2.139E-04
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.022E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.47986129E-03 sigma(3 2)= -5.74855747E-05
sigma(2 2)= -5.75966865E-03 sigma(3 1)= 5.33809981E-05
sigma(3 3)= -5.75966865E-03 sigma(2 1)= 5.33809981E-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: 4.441E-16, res2: 4.069E-15, residm: 1.545E-17, diffor: 1.022E-08, }
etotal : -1.06106000E+00
entropy : 0.00000000E+00
fermie : 2.59551573E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.47986129E-03, 5.33809981E-05, 5.33809981E-05, ]
- [ 5.33809981E-05, -5.75966865E-03, -5.74855747E-05, ]
- [ 5.33809981E-05, -5.74855747E-05, -5.75966865E-03, ]
pressure_GPa: 1.6671E+02
xred :
- [ 0.0000E+00, 2.8240E-02, 2.8240E-02, H]
- [ 6.5005E-01, 2.2740E-01, 2.2740E-01, H]
cartesian_forces: # hartree/bohr
- [ -3.06978361E-03, -2.13888283E-04, -2.13888283E-04, ]
- [ 3.06978361E-03, 2.13888283E-04, 2.13888283E-04, ]
force_length_stats: {min: 3.08465036E-03, max: 3.08465036E-03, mean: 3.08465036E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.45033889
2 2.00000 2.47154769
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 38.688E-19; max= 15.453E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.028240412002 0.028240412002
0.650049048183 0.227396587998 0.227396587998
rms dE/dt= 5.3428E-03; max dE/dt= 9.2094E-03; dE/dt below (all hartree)
1 0.009209350780 0.000641664843 0.000641664843
2 -0.009209350900 -0.000641664857 -0.000641664857
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.04483254717826 0.04483254717826
2 1.03197342229269 0.36099927503871 0.36099927503871
cartesian forces (hartree/bohr) at end:
1 -0.00306978361333 -0.00021388828342 -0.00021388828342
2 0.00306978361333 0.00021388828342 0.00021388828342
frms,max,avg= 2.1388828E-04 2.1388828E-04 1.989E-11 2.309E-12 2.309E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.15785460695097 -0.01099857682601 -0.01099857682601
2 0.15785460695097 0.01099857682601 0.01099857682601
frms,max,avg= 1.0998577E-02 1.0998577E-02 1.023E-09 1.187E-10 1.187E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25955 Average Vxc (hartree)= -0.44958
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44710
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 : 1.39325199641058E+00
hartree : 1.04242673935279E-01
xc : -7.92885534954272E-01
Ewald energy : -1.02396497829405E+00
psp_core : 6.22030071870939E-03
local_psp : -7.47924453479804E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06105999566356E+00
total_energy_eV : -2.88729108404912E+01
band_energy : -1.82715313989342E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.47986129E-03 sigma(3 2)= -5.74855747E-05
sigma(2 2)= -5.75966865E-03 sigma(3 1)= 5.33809981E-05
sigma(3 3)= -5.75966865E-03 sigma(2 1)= 5.33809981E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6671E+02 GPa]
- sigma(1 1)= -1.61223058E+02 sigma(3 2)= -1.69128372E+00
- sigma(2 2)= -1.69455274E+02 sigma(3 1)= 1.57052292E+00
- sigma(3 3)= -1.69455274E+02 sigma(2 1)= 1.57052292E+00
------------------------------------------------------------
STRING METHOD:
Average[Abs(Etotal(t)-Etotal(t-dt))]= 1.795E-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 -1.0595414320114 -1.060E+00 1.169E-06 1.695E+00 2.202E-03 2.202E-03
ETOT 2 -1.0610425001312 -1.501E-03 1.140E-09 7.688E-03 2.128E-03 7.401E-05
ETOT 3 -1.0610445142294 -2.014E-06 9.048E-09 9.603E-05 8.001E-06 6.601E-05
ETOT 4 -1.0610445421230 -2.789E-08 1.280E-10 2.212E-08 1.318E-05 5.283E-05
ETOT 5 -1.0610445421284 -5.423E-12 3.099E-14 5.352E-12 7.419E-07 5.209E-05
ETOT 6 -1.0610445421284 -4.441E-15 1.571E-17 3.989E-15 1.022E-08 5.208E-05
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.022E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.45701323E-03 sigma(3 2)= -5.16589335E-05
sigma(2 2)= -5.75717115E-03 sigma(3 1)= -4.41353828E-05
sigma(3 3)= -5.75717115E-03 sigma(2 1)= -4.41353828E-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: -4.441E-15, res2: 3.989E-15, residm: 1.571E-17, diffor: 1.022E-08, }
etotal : -1.06104454E+00
entropy : 0.00000000E+00
fermie : 2.59971696E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.45701323E-03, -4.41353828E-05, -4.41353828E-05, ]
- [ -4.41353828E-05, -5.75717115E-03, -5.16589335E-05, ]
- [ -4.41353828E-05, -5.16589335E-05, -5.75717115E-03, ]
pressure_GPa: 1.6644E+02
xred :
- [ 0.0000E+00, 2.8446E-02, 2.8446E-02, H]
- [ 3.5150E-01, 2.2719E-01, 2.2719E-01, H]
cartesian_forces: # hartree/bohr
- [ 3.51114944E-03, 5.20812622E-05, 5.20812622E-05, ]
- [ -3.51114944E-03, -5.20812622E-05, -5.20812622E-05, ]
force_length_stats: {min: 3.51192189E-03, max: 3.51192189E-03, mean: 3.51192189E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.45076895
2 2.00000 2.47297568
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 39.543E-19; max= 15.708E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.028445523239 0.028445523239
0.351496077229 0.227191476761 0.227191476761
rms dE/dt= 6.0828E-03; max dE/dt= 1.0533E-02; dE/dt below (all hartree)
1 -0.010533448272 -0.000156243797 -0.000156243797
2 0.010533448397 0.000156243776 0.000156243776
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.04515816775356 0.04515816775356
2 0.55801113893566 0.36067365446341 0.36067365446341
cartesian forces (hartree/bohr) at end:
1 0.00351114944492 0.00005208126222 0.00005208126222
2 -0.00351114944492 -0.00005208126222 -0.00005208126222
frms,max,avg= 5.2081262E-05 5.2081262E-05 -2.088E-11 3.468E-12 3.468E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 0.18055054863380 0.00267812595720 0.00267812595720
2 -0.18055054863380 -0.00267812595720 -0.00267812595720
frms,max,avg= 2.6781260E-03 2.6781260E-03 -1.074E-09 1.783E-10 1.783E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25997 Average Vxc (hartree)= -0.44964
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44614
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 : 1.39226204936289E+00
hartree : 1.03877190901794E-01
xc : -7.92660221459725E-01
Ewald energy : -1.02470711473836E+00
psp_core : 6.22030071870939E-03
local_psp : -7.46036746913698E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06104454212838E+00
total_energy_eV : -2.88724903284134E+01
band_energy : -1.82250742195751E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.45701323E-03 sigma(3 2)= -5.16589335E-05
sigma(2 2)= -5.75717115E-03 sigma(3 1)= -4.41353828E-05
sigma(3 3)= -5.75717115E-03 sigma(2 1)= -4.41353828E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6644E+02 GPa]
- sigma(1 1)= -1.60550845E+02 sigma(3 2)= -1.51985804E+00
- sigma(2 2)= -1.69381795E+02 sigma(3 1)= -1.29850757E+00
- sigma(3 3)= -1.69381795E+02 sigma(2 1)= -1.29850757E+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 -1.0588060440645 -1.059E+00 3.512E-06 1.186E+00 9.984E-04 9.984E-04
ETOT 2 -1.0596773814495 -8.713E-04 9.966E-10 9.580E-03 7.272E-05 1.071E-03
ETOT 3 -1.0596810378174 -3.656E-06 1.060E-08 4.728E-05 3.858E-05 1.110E-03
ETOT 4 -1.0596810498390 -1.202E-08 1.204E-10 3.952E-08 2.855E-06 1.107E-03
ETOT 5 -1.0596810498496 -1.060E-11 8.185E-14 1.465E-11 6.572E-07 1.106E-03
ETOT 6 -1.0596810498496 -3.331E-15 3.114E-17 7.722E-15 1.734E-08 1.106E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.734E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.88520894E-03 sigma(3 2)= -6.95838314E-06
sigma(2 2)= -5.82498934E-03 sigma(3 1)= 3.81182845E-05
sigma(3 3)= -5.82498934E-03 sigma(2 1)= 3.81182845E-05
--- !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: -3.331E-15, res2: 7.722E-15, residm: 3.114E-17, diffor: 1.734E-08, }
etotal : -1.05968105E+00
entropy : 0.00000000E+00
fermie : 2.59124561E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.88520894E-03, 3.81182845E-05, 3.81182845E-05, ]
- [ 3.81182845E-05, -5.82498934E-03, -6.95838314E-06, ]
- [ 3.81182845E-05, -6.95838314E-06, -5.82498934E-03, ]
pressure_GPa: 1.6216E+02
xred :
- [ 0.0000E+00, 5.9307E-02, 5.9307E-02, H]
- [ 4.4432E-01, 1.9633E-01, 1.9633E-01, H]
cartesian_forces: # hartree/bohr
- [ 6.15787734E-03, 1.10617053E-03, 1.10617053E-03, ]
- [ -6.15787734E-03, -1.10617053E-03, -1.10617053E-03, ]
force_length_stats: {min: 6.35347777E-03, max: 6.35347777E-03, mean: 6.35347777E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.50087009
2 2.00000 2.52904546
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 68.384E-19; max= 31.141E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.059306926770 0.059306926770
0.444320879897 0.196330073230 0.196330073230
rms dE/dt= 1.1005E-02; max dE/dt= 1.8474E-02; dE/dt below (all hartree)
1 -0.018473632025 -0.003318511594 -0.003318511594
2 0.018473631993 0.003318511588 0.003318511588
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.09415162187409 0.09415162187409
2 0.70537344882614 0.31168020034287 0.31168020034287
cartesian forces (hartree/bohr) at end:
1 0.00615787733633 0.00110617053032 0.00110617053032
2 -0.00615787733633 -0.00110617053032 -0.00110617053032
frms,max,avg= 1.1061705E-03 1.1061705E-03 5.378E-12 1.033E-12 1.033E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 0.31665075751890 0.05688157091127 0.05688157091127
2 -0.31665075751890 -0.05688157091127 -0.05688157091127
frms,max,avg= 5.6881571E-02 5.6881571E-02 2.765E-10 5.314E-11 5.314E-11 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25912 Average Vxc (hartree)= -0.45010
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44987
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 : 1.37259897809234E+00
hartree : 9.81362187855512E-02
xc : -7.88916467618555E-01
Ewald energy : -1.02422911344543E+00
psp_core : 6.22030071870939E-03
local_psp : -7.23490966382228E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05968104984961E+00
total_energy_eV : -2.88353878166255E+01
band_energy : -1.85896739929203E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.88520894E-03 sigma(3 2)= -6.95838314E-06
sigma(2 2)= -5.82498934E-03 sigma(3 1)= 3.81182845E-05
sigma(3 3)= -5.82498934E-03 sigma(2 1)= 3.81182845E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6216E+02 GPa]
- sigma(1 1)= -1.43727785E+02 sigma(3 2)= -2.04722666E-01
- sigma(2 2)= -1.71377074E+02 sigma(3 1)= 1.12147846E+00
- sigma(3 3)= -1.71377074E+02 sigma(2 1)= 1.12147846E+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 -1.0588063295010 -1.059E+00 1.778E-06 1.186E+00 9.964E-04 9.964E-04
ETOT 2 -1.0596773812323 -8.711E-04 1.003E-09 9.580E-03 7.479E-05 1.071E-03
ETOT 3 -1.0596810378298 -3.657E-06 1.058E-08 4.724E-05 3.852E-05 1.110E-03
ETOT 4 -1.0596810498387 -1.201E-08 1.203E-10 3.945E-08 2.857E-06 1.107E-03
ETOT 5 -1.0596810498492 -1.057E-11 8.083E-14 1.460E-11 6.563E-07 1.106E-03
ETOT 6 -1.0596810498492 -4.441E-15 1.394E-17 6.949E-15 1.764E-08 1.106E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.764E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.88520894E-03 sigma(3 2)= -6.95838478E-06
sigma(2 2)= -5.82498934E-03 sigma(3 1)= -3.81182828E-05
sigma(3 3)= -5.82498934E-03 sigma(2 1)= -3.81182828E-05
--- !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: -4.441E-15, res2: 6.949E-15, residm: 1.394E-17, diffor: 1.764E-08, }
etotal : -1.05968105E+00
entropy : 0.00000000E+00
fermie : 2.59124561E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.88520894E-03, -3.81182828E-05, -3.81182828E-05, ]
- [ -3.81182828E-05, -5.82498934E-03, -6.95838478E-06, ]
- [ -3.81182828E-05, -6.95838478E-06, -5.82498934E-03, ]
pressure_GPa: 1.6216E+02
xred :
- [ 0.0000E+00, 5.9307E-02, 5.9307E-02, H]
- [ 5.5568E-01, 1.9633E-01, 1.9633E-01, H]
cartesian_forces: # hartree/bohr
- [ -6.15787727E-03, 1.10617053E-03, 1.10617053E-03, ]
- [ 6.15787727E-03, -1.10617053E-03, -1.10617053E-03, ]
force_length_stats: {min: 6.35347771E-03, max: 6.35347771E-03, mean: 6.35347771E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.50087009
2 2.00000 2.52904546
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 53.247E-19; max= 13.941E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.059306926760 0.059306926760
0.555679120091 0.196330073240 0.196330073240
rms dE/dt= 1.1005E-02; max dE/dt= 1.8474E-02; dE/dt below (all hartree)
1 0.018473631826 -0.003318511574 -0.003318511574
2 -0.018473631800 0.003318511580 0.003318511580
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.09415162185905 0.09415162185905
2 0.88215817692413 0.31168020035791 0.31168020035791
cartesian forces (hartree/bohr) at end:
1 -0.00615787727100 0.00110617052571 0.00110617052571
2 0.00615787727100 -0.00110617052571 -0.00110617052571
frms,max,avg= 1.1061705E-03 1.1061705E-03 -4.175E-12 -9.135E-13 -9.135E-13 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.31665075415939 0.05688157067431 0.05688157067431
2 0.31665075415939 -0.05688157067431 -0.05688157067431
frms,max,avg= 5.6881571E-02 5.6881571E-02 -2.147E-10 -4.698E-11 -4.698E-11 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25912 Average Vxc (hartree)= -0.45010
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.45020
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 : 1.37259897795866E+00
hartree : 9.81362187393692E-02
xc : -7.88916467589437E-01
Ewald energy : -1.02422911346599E+00
psp_core : 6.22030071870939E-03
local_psp : -7.23490966210556E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05968104984925E+00
total_energy_eV : -2.88353878166156E+01
band_energy : -1.85896739696205E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.88520894E-03 sigma(3 2)= -6.95838478E-06
sigma(2 2)= -5.82498934E-03 sigma(3 1)= -3.81182828E-05
sigma(3 3)= -5.82498934E-03 sigma(2 1)= -3.81182828E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6216E+02 GPa]
- sigma(1 1)= -1.43727785E+02 sigma(3 2)= -2.04722714E-01
- sigma(2 2)= -1.71377074E+02 sigma(3 1)= -1.12147841E+00
- sigma(3 3)= -1.71377074E+02 sigma(2 1)= -1.12147841E+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 -1.0595420772400 -1.060E+00 1.063E-06 1.695E+00 2.200E-03 2.200E-03
ETOT 2 -1.0610424992418 -1.500E-03 1.140E-09 7.689E-03 2.126E-03 7.409E-05
ETOT 3 -1.0610445142494 -2.015E-06 9.039E-09 9.598E-05 8.082E-06 6.601E-05
ETOT 4 -1.0610445421229 -2.787E-08 1.280E-10 2.211E-08 1.317E-05 5.283E-05
ETOT 5 -1.0610445421284 -5.427E-12 3.081E-14 5.356E-12 7.415E-07 5.209E-05
ETOT 6 -1.0610445421283 4.441E-16 1.584E-17 3.983E-15 1.025E-08 5.208E-05
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.025E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.45701323E-03 sigma(3 2)= -5.16589335E-05
sigma(2 2)= -5.75717115E-03 sigma(3 1)= 4.41353830E-05
sigma(3 3)= -5.75717115E-03 sigma(2 1)= 4.41353830E-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: 4.441E-16, res2: 3.983E-15, residm: 1.584E-17, diffor: 1.025E-08, }
etotal : -1.06104454E+00
entropy : 0.00000000E+00
fermie : 2.59971696E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.45701323E-03, 4.41353830E-05, 4.41353830E-05, ]
- [ 4.41353830E-05, -5.75717115E-03, -5.16589335E-05, ]
- [ 4.41353830E-05, -5.16589335E-05, -5.75717115E-03, ]
pressure_GPa: 1.6644E+02
xred :
- [ 0.0000E+00, 2.8446E-02, 2.8446E-02, H]
- [ 6.4850E-01, 2.2719E-01, 2.2719E-01, H]
cartesian_forces: # hartree/bohr
- [ -3.51114945E-03, 5.20812626E-05, 5.20812626E-05, ]
- [ 3.51114945E-03, -5.20812626E-05, -5.20812626E-05, ]
force_length_stats: {min: 3.51192189E-03, max: 3.51192189E-03, mean: 3.51192189E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.45076895
2 2.00000 2.47297568
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 39.613E-19; max= 15.843E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.028445523237 0.028445523237
0.648503922768 0.227191476763 0.227191476763
rms dE/dt= 6.0828E-03; max dE/dt= 1.0533E-02; dE/dt below (all hartree)
1 0.010533448272 -0.000156243796 -0.000156243796
2 -0.010533448398 0.000156243779 0.000156243779
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.04515816775018 0.04515816775018
2 1.02952048683044 0.36067365446678 0.36067365446678
cartesian forces (hartree/bohr) at end:
1 -0.00351114944506 0.00005208126256 0.00005208126256
2 0.00351114944506 -0.00005208126256 -0.00005208126256
frms,max,avg= 5.2081263E-05 5.2081263E-05 2.097E-11 2.758E-12 2.758E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.18055054864134 0.00267812597435 0.00267812597435
2 0.18055054864134 -0.00267812597435 -0.00267812597435
frms,max,avg= 2.6781260E-03 2.6781260E-03 1.078E-09 1.418E-10 1.418E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25997 Average Vxc (hartree)= -0.44964
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: 5, image: 5, }
comment : Components of total free energy in Hartree
kinetic : 1.39226204934210E+00
hartree : 1.03877190894505E-01
xc : -7.92660221455175E-01
Ewald energy : -1.02470711474539E+00
psp_core : 6.22030071870939E-03
local_psp : -7.46036746883096E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06104454212835E+00
total_energy_eV : -2.88724903284125E+01
band_energy : -1.82250742148565E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.45701323E-03 sigma(3 2)= -5.16589335E-05
sigma(2 2)= -5.75717115E-03 sigma(3 1)= 4.41353830E-05
sigma(3 3)= -5.75717115E-03 sigma(2 1)= 4.41353830E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6644E+02 GPa]
- sigma(1 1)= -1.60550845E+02 sigma(3 2)= -1.51985804E+00
- sigma(2 2)= -1.69381794E+02 sigma(3 1)= 1.29850758E+00
- sigma(3 3)= -1.69381794E+02 sigma(2 1)= 1.29850758E+00
------------------------------------------------------------
STRING METHOD:
Average[Abs(Etotal(t)-Etotal(t-dt))]= 5.083E-05 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 -1.0595354183112 -1.060E+00 1.176E-06 1.696E+00 2.113E-03 2.113E-03
ETOT 2 -1.0610365289837 -1.501E-03 1.142E-09 7.706E-03 2.120E-03 6.492E-06
ETOT 3 -1.0610385498427 -2.021E-06 9.133E-09 9.619E-05 7.541E-06 1.403E-05
ETOT 4 -1.0610385777875 -2.794E-08 1.281E-10 2.224E-08 1.309E-05 2.713E-05
ETOT 5 -1.0610385777930 -5.466E-12 3.150E-14 5.341E-12 7.429E-07 2.787E-05
ETOT 6 -1.0610385777930 -1.110E-15 1.559E-17 3.979E-15 1.021E-08 2.788E-05
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.021E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.46055350E-03 sigma(3 2)= -5.29202479E-05
sigma(2 2)= -5.75889222E-03 sigma(3 1)= -4.58806669E-05
sigma(3 3)= -5.75889222E-03 sigma(2 1)= -4.58806669E-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: 3.979E-15, residm: 1.559E-17, diffor: 1.021E-08, }
etotal : -1.06103858E+00
entropy : 0.00000000E+00
fermie : 2.59817690E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.46055350E-03, -4.58806669E-05, -4.58806669E-05, ]
- [ -4.58806669E-05, -5.75889222E-03, -5.29202479E-05, ]
- [ -4.58806669E-05, -5.29202479E-05, -5.75889222E-03, ]
pressure_GPa: 1.6651E+02
xred :
- [ 0.0000E+00, 2.8750E-02, 2.8750E-02, H]
- [ 3.5207E-01, 2.2689E-01, 2.2689E-01, H]
cartesian_forces: # hartree/bohr
- [ 3.42477869E-03, -2.78806782E-05, -2.78806782E-05, ]
- [ -3.42477869E-03, 2.78806782E-05, 2.78806782E-05, ]
force_length_stats: {min: 3.42500565E-03, max: 3.42500565E-03, mean: 3.42500565E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.45145618
2 2.00000 2.47809465
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 39.965E-19; max= 15.587E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.028750240788 0.028750240788
0.352073590495 0.226886759212 0.226886759212
rms dE/dt= 5.9323E-03; max dE/dt= 1.0274E-02; dE/dt below (all hartree)
1 -0.010274336000 0.000083642025 0.000083642025
2 0.010274336128 -0.000083642045 -0.000083642045
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.04564191649972 0.04564191649972
2 0.55892795950932 0.36018990571725 0.36018990571725
cartesian forces (hartree/bohr) at end:
1 0.00342477868804 -0.00002788067821 -0.00002788067821
2 -0.00342477868804 0.00002788067821 0.00002788067821
frms,max,avg= 2.7880678E-05 2.7880678E-05 -2.128E-11 3.355E-12 3.355E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 0.17610918611599 -0.00143368199669 -0.00143368199669
2 -0.17610918611599 0.00143368199669 0.00143368199669
frms,max,avg= 1.4336820E-03 1.4336820E-03 -1.094E-09 1.725E-10 1.725E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25982 Average Vxc (hartree)= -0.44963
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44621
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 : 1.39243492373396E+00
hartree : 1.03955881112075E-01
xc : -7.92706430032192E-01
Ewald energy : -1.02443881751052E+00
psp_core : 6.22030071870939E-03
local_psp : -7.46504435814995E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06103857779296E+00
total_energy_eV : -2.88723280305927E+01
band_energy : -1.82449197982761E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.46055350E-03 sigma(3 2)= -5.29202479E-05
sigma(2 2)= -5.75889222E-03 sigma(3 1)= -4.58806669E-05
sigma(3 3)= -5.75889222E-03 sigma(2 1)= -4.58806669E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6651E+02 GPa]
- sigma(1 1)= -1.60655003E+02 sigma(3 2)= -1.55696719E+00
- sigma(2 2)= -1.69432430E+02 sigma(3 1)= -1.34985560E+00
- sigma(3 3)= -1.69432430E+02 sigma(2 1)= -1.34985560E+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 -1.0588131572414 -1.059E+00 3.556E-06 1.208E+00 4.839E-04 4.839E-04
ETOT 2 -1.0597025217680 -8.894E-04 9.866E-10 9.737E-03 5.418E-05 5.381E-04
ETOT 3 -1.0597062173096 -3.696E-06 1.084E-08 4.920E-05 3.833E-05 5.764E-04
ETOT 4 -1.0597062298678 -1.256E-08 1.129E-10 4.120E-08 2.779E-06 5.736E-04
ETOT 5 -1.0597062298786 -1.082E-11 5.160E-14 1.510E-11 6.592E-07 5.730E-04
ETOT 6 -1.0597062298786 -3.109E-15 3.070E-17 7.485E-15 1.760E-08 5.730E-04
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.760E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.96247102E-03 sigma(3 2)= -1.36742004E-05
sigma(2 2)= -5.82238994E-03 sigma(3 1)= 2.76639386E-05
sigma(3 3)= -5.82238994E-03 sigma(2 1)= 2.76639386E-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: -3.109E-15, res2: 7.485E-15, residm: 3.070E-17, diffor: 1.760E-08, }
etotal : -1.05970623E+00
entropy : 0.00000000E+00
fermie : 2.57457008E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.96247102E-03, 2.76639386E-05, 2.76639386E-05, ]
- [ 2.76639386E-05, -5.82238994E-03, -1.36742004E-05, ]
- [ 2.76639386E-05, -1.36742004E-05, -5.82238994E-03, ]
pressure_GPa: 1.6287E+02
xred :
- [ 0.0000E+00, 6.1065E-02, 6.1065E-02, H]
- [ 4.4389E-01, 1.9457E-01, 1.9457E-01, H]
cartesian_forces: # hartree/bohr
- [ 5.52124787E-03, 5.72972091E-04, 5.72972091E-04, ]
- [ -5.52124787E-03, -5.72972091E-04, -5.72972091E-04, ]
force_length_stats: {min: 5.58039175E-03, max: 5.58039175E-03, mean: 5.58039175E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.49712033
2 2.00000 2.52653884
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 68.073E-19; max= 30.705E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.061064968228 0.061064968228
0.443893426355 0.194572031772 0.194572031772
rms dE/dt= 9.6655E-03; max dE/dt= 1.6564E-02; dE/dt below (all hartree)
1 -0.016563743624 -0.001718916276 -0.001718916276
2 0.016563743588 0.001718916269 0.001718916269
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.09694256828882 0.09694256828882
2 0.70469485281033 0.30888925392815 0.30888925392815
cartesian forces (hartree/bohr) at end:
1 0.00552124786879 0.00057297209094 0.00057297209094
2 -0.00552124786879 -0.00057297209094 -0.00057297209094
frms,max,avg= 5.7297209E-04 5.7297209E-04 6.022E-12 1.148E-12 1.148E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 0.28391395680910 0.02946340706770 0.02946340706770
2 -0.28391395680910 -0.02946340706770 -0.02946340706770
frms,max,avg= 2.9463407E-02 2.9463407E-02 3.097E-10 5.903E-11 5.903E-11 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25746 Average Vxc (hartree)= -0.44990
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.45045
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 : 1.37531035310006E+00
hartree : 9.92370188439721E-02
xc : -7.89583790495456E-01
Ewald energy : -1.02124374434387E+00
psp_core : 6.22030071870939E-03
local_psp : -7.29646367702056E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05970622987865E+00
total_energy_eV : -2.88360730000613E+01
band_energy : -1.88020739516087E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.96247102E-03 sigma(3 2)= -1.36742004E-05
sigma(2 2)= -5.82238994E-03 sigma(3 1)= 2.76639386E-05
sigma(3 3)= -5.82238994E-03 sigma(2 1)= 2.76639386E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6287E+02 GPa]
- sigma(1 1)= -1.46000914E+02 sigma(3 2)= -4.02308798E-01
- sigma(2 2)= -1.71300597E+02 sigma(3 1)= 8.13901037E-01
- sigma(3 3)= -1.71300597E+02 sigma(2 1)= 8.13901037E-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: 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 -1.0588134420570 -1.059E+00 1.795E-06 1.208E+00 4.819E-04 4.819E-04
ETOT 2 -1.0597025215806 -8.891E-04 9.929E-10 9.738E-03 5.624E-05 5.382E-04
ETOT 3 -1.0597062173221 -3.696E-06 1.081E-08 4.916E-05 3.828E-05 5.764E-04
ETOT 4 -1.0597062298674 -1.255E-08 1.126E-10 4.113E-08 2.781E-06 5.736E-04
ETOT 5 -1.0597062298782 -1.079E-11 5.133E-14 1.506E-11 6.585E-07 5.730E-04
ETOT 6 -1.0597062298782 -5.773E-15 3.039E-17 7.385E-15 1.759E-08 5.730E-04
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.759E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.96247102E-03 sigma(3 2)= -1.36742004E-05
sigma(2 2)= -5.82238994E-03 sigma(3 1)= -2.76639384E-05
sigma(3 3)= -5.82238994E-03 sigma(2 1)= -2.76639384E-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: -5.773E-15, res2: 7.385E-15, residm: 3.039E-17, diffor: 1.759E-08, }
etotal : -1.05970623E+00
entropy : 0.00000000E+00
fermie : 2.57457008E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.96247102E-03, -2.76639384E-05, -2.76639384E-05, ]
- [ -2.76639384E-05, -5.82238994E-03, -1.36742004E-05, ]
- [ -2.76639384E-05, -1.36742004E-05, -5.82238994E-03, ]
pressure_GPa: 1.6287E+02
xred :
- [ 0.0000E+00, 6.1065E-02, 6.1065E-02, H]
- [ 5.5611E-01, 1.9457E-01, 1.9457E-01, H]
cartesian_forces: # hartree/bohr
- [ -5.52124787E-03, 5.72972097E-04, 5.72972097E-04, ]
- [ 5.52124787E-03, -5.72972097E-04, -5.72972097E-04, ]
force_length_stats: {min: 5.58039175E-03, max: 5.58039175E-03, mean: 5.58039175E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.49712033
2 2.00000 2.52653884
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 66.749E-19; max= 30.387E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.061064968213 0.061064968213
0.556106573624 0.194572031787 0.194572031787
rms dE/dt= 9.6655E-03; max dE/dt= 1.6564E-02; dE/dt below (all hartree)
1 0.016563743617 -0.001718916287 -0.001718916287
2 -0.016563743589 0.001718916292 0.001718916292
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.09694256826422 0.09694256826422
2 0.88283677292636 0.30888925395274 0.30888925395274
cartesian forces (hartree/bohr) at end:
1 -0.00552124786775 0.00057297209653 0.00057297209653
2 0.00552124786775 -0.00057297209653 -0.00057297209653
frms,max,avg= 5.7297210E-04 5.7297210E-04 -4.700E-12 -7.052E-13 -7.052E-13 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.28391395675514 0.02946340735491 0.02946340735491
2 0.28391395675514 -0.02946340735491 -0.02946340735491
frms,max,avg= 2.9463407E-02 2.9463407E-02 -2.417E-10 -3.626E-11 -3.626E-11 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25746 Average Vxc (hartree)= -0.44990
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.45077
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 : 1.37531035305425E+00
hartree : 9.92370188263456E-02
xc : -7.89583790484660E-01
Ewald energy : -1.02124374437781E+00
psp_core : 6.22030071870939E-03
local_psp : -7.29646367615031E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05970622987819E+00
total_energy_eV : -2.88360730000489E+01
band_energy : -1.88020739456509E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.96247102E-03 sigma(3 2)= -1.36742004E-05
sigma(2 2)= -5.82238994E-03 sigma(3 1)= -2.76639384E-05
sigma(3 3)= -5.82238994E-03 sigma(2 1)= -2.76639384E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6287E+02 GPa]
- sigma(1 1)= -1.46000913E+02 sigma(3 2)= -4.02308797E-01
- sigma(2 2)= -1.71300597E+02 sigma(3 1)= -8.13901031E-01
- sigma(3 3)= -1.71300597E+02 sigma(2 1)= -8.13901031E-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: 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 -1.0595360652003 -1.060E+00 1.074E-06 1.696E+00 2.112E-03 2.112E-03
ETOT 2 -1.0610365280940 -1.500E-03 1.143E-09 7.707E-03 2.118E-03 6.414E-06
ETOT 3 -1.0610385498627 -2.022E-06 9.125E-09 9.614E-05 7.621E-06 1.404E-05
ETOT 4 -1.0610385777875 -2.792E-08 1.280E-10 2.223E-08 1.309E-05 2.713E-05
ETOT 5 -1.0610385777929 -5.470E-12 3.132E-14 5.344E-12 7.426E-07 2.787E-05
ETOT 6 -1.0610385777929 2.442E-15 1.573E-17 3.973E-15 1.023E-08 2.788E-05
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.023E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.46055350E-03 sigma(3 2)= -5.29202480E-05
sigma(2 2)= -5.75889222E-03 sigma(3 1)= 4.58806671E-05
sigma(3 3)= -5.75889222E-03 sigma(2 1)= 4.58806671E-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: 2.442E-15, res2: 3.973E-15, residm: 1.573E-17, diffor: 1.023E-08, }
etotal : -1.06103858E+00
entropy : 0.00000000E+00
fermie : 2.59817690E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.46055350E-03, 4.58806671E-05, 4.58806671E-05, ]
- [ 4.58806671E-05, -5.75889222E-03, -5.29202480E-05, ]
- [ 4.58806671E-05, -5.29202480E-05, -5.75889222E-03, ]
pressure_GPa: 1.6651E+02
xred :
- [ 0.0000E+00, 2.8750E-02, 2.8750E-02, H]
- [ 6.4793E-01, 2.2689E-01, 2.2689E-01, H]
cartesian_forces: # hartree/bohr
- [ -3.42477869E-03, -2.78806782E-05, -2.78806782E-05, ]
- [ 3.42477869E-03, 2.78806782E-05, 2.78806782E-05, ]
force_length_stats: {min: 3.42500565E-03, max: 3.42500565E-03, mean: 3.42500565E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.45145618
2 2.00000 2.47809465
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 40.025E-19; max= 15.727E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.028750240786 0.028750240786
0.647926409503 0.226886759214 0.226886759214
rms dE/dt= 5.9323E-03; max dE/dt= 1.0274E-02; dE/dt below (all hartree)
1 0.010274335999 0.000083642027 0.000083642027
2 -0.010274336127 -0.000083642043 -0.000083642043
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.04564191649682 0.04564191649682
2 1.02860366625730 0.36018990572015 0.36018990572015
cartesian forces (hartree/bohr) at end:
1 -0.00342477868766 -0.00002788067824 -0.00002788067824
2 0.00342477868766 0.00002788067824 0.00002788067824
frms,max,avg= 2.7880678E-05 2.7880678E-05 2.137E-11 2.627E-12 2.627E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.17610918609600 -0.00143368199835 -0.00143368199835
2 0.17610918609600 0.00143368199835 0.00143368199835
frms,max,avg= 1.4336820E-03 1.4336820E-03 1.099E-09 1.351E-10 1.351E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25982 Average Vxc (hartree)= -0.44963
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44708
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 : 1.39243492371391E+00
hartree : 1.03955881105094E-01
xc : -7.92706430027824E-01
Ewald energy : -1.02443881751658E+00
psp_core : 6.22030071870939E-03
local_psp : -7.46504435786242E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06103857779293E+00
total_energy_eV : -2.88723280305920E+01
band_energy : -1.82449197935558E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.46055350E-03 sigma(3 2)= -5.29202480E-05
sigma(2 2)= -5.75889222E-03 sigma(3 1)= 4.58806671E-05
sigma(3 3)= -5.75889222E-03 sigma(2 1)= 4.58806671E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6651E+02 GPa]
- sigma(1 1)= -1.60655003E+02 sigma(3 2)= -1.55696719E+00
- sigma(2 2)= -1.69432430E+02 sigma(3 1)= 1.34985560E+00
- sigma(3 3)= -1.69432430E+02 sigma(2 1)= 1.34985560E+00
------------------------------------------------------------
STRING METHOD:
Average[Abs(Etotal(t)-Etotal(t-dt))]= 1.557E-05 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 -1.0595338086396 -1.060E+00 1.181E-06 1.694E+00 2.130E-03 2.130E-03
ETOT 2 -1.0610325113226 -1.499E-03 1.144E-09 7.706E-03 2.111E-03 1.934E-05
ETOT 3 -1.0610345351703 -2.024E-06 9.178E-09 9.604E-05 7.319E-06 1.202E-05
ETOT 4 -1.0610345630732 -2.790E-08 1.278E-10 2.226E-08 1.303E-05 1.008E-06
ETOT 5 -1.0610345630787 -5.485E-12 3.159E-14 5.328E-12 7.431E-07 1.751E-06
ETOT 6 -1.0610345630787 -2.665E-15 1.562E-17 3.963E-15 1.021E-08 1.761E-06
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.021E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.45750804E-03 sigma(3 2)= -5.22426347E-05
sigma(2 2)= -5.75887352E-03 sigma(3 1)= -4.47396642E-05
sigma(3 3)= -5.75887352E-03 sigma(2 1)= -4.47396642E-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: -2.665E-15, res2: 3.963E-15, residm: 1.562E-17, diffor: 1.021E-08, }
etotal : -1.06103456E+00
entropy : 0.00000000E+00
fermie : 2.59853222E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.45750804E-03, -4.47396642E-05, -4.47396642E-05, ]
- [ -4.47396642E-05, -5.75887352E-03, -5.22426347E-05, ]
- [ -4.47396642E-05, -5.22426347E-05, -5.75887352E-03, ]
pressure_GPa: 1.6648E+02
xred :
- [ 0.0000E+00, 2.8852E-02, 2.8852E-02, H]
- [ 3.5246E-01, 2.2678E-01, 2.2678E-01, H]
cartesian_forces: # hartree/bohr
- [ 3.47867410E-03, -1.76093964E-06, -1.76093964E-06, ]
- [ -3.47867410E-03, 1.76093964E-06, 1.76093964E-06, ]
force_length_stats: {min: 3.47867499E-03, max: 3.47867499E-03, mean: 3.47867499E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.45157381
2 2.00000 2.48038808
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 40.197E-19; max= 15.619E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.028852367820 0.028852367820
0.352459537741 0.226784632180 0.226784632180
rms dE/dt= 6.0252E-03; max dE/dt= 1.0436E-02; dE/dt below (all hartree)
1 -0.010436022227 0.000005282809 0.000005282809
2 0.010436022356 -0.000005282829 -0.000005282829
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.04580404639336 0.04580404639336
2 0.55954066296860 0.36002777582361 0.36002777582361
cartesian forces (hartree/bohr) at end:
1 0.00347867409710 -0.00000176093964 -0.00000176093964
2 -0.00347867409710 0.00000176093964 0.00000176093964
frms,max,avg= 1.7609396E-06 1.7609396E-06 -2.152E-11 3.313E-12 3.313E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 0.17888059924603 -0.00009055114933 -0.00009055114933
2 -0.17888059924603 0.00009055114933 0.00009055114933
frms,max,avg= 9.0551149E-05 9.0551149E-05 -1.107E-09 1.704E-10 1.704E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25985 Average Vxc (hartree)= -0.44963
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44621
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 : 1.39230809570110E+00
hartree : 1.03912410691141E-01
xc : -7.92679110993192E-01
Ewald energy : -1.02450242125477E+00
psp_core : 6.22030071870939E-03
local_psp : -7.46293837941668E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06103456307868E+00
total_energy_eV : -2.88722187846613E+01
band_energy : -1.82416252700550E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.45750804E-03 sigma(3 2)= -5.22426347E-05
sigma(2 2)= -5.75887352E-03 sigma(3 1)= -4.47396642E-05
sigma(3 3)= -5.75887352E-03 sigma(2 1)= -4.47396642E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6648E+02 GPa]
- sigma(1 1)= -1.60565403E+02 sigma(3 2)= -1.53703112E+00
- sigma(2 2)= -1.69431880E+02 sigma(3 1)= -1.31628614E+00
- sigma(3 3)= -1.69431880E+02 sigma(2 1)= -1.31628614E+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 -1.0588121737194 -1.059E+00 3.578E-06 1.219E+00 2.219E-04 2.219E-04
ETOT 2 -1.0597109882377 -8.988E-04 9.808E-10 9.818E-03 4.561E-05 2.675E-04
ETOT 3 -1.0597147035685 -3.715E-06 1.096E-08 5.022E-05 3.832E-05 3.058E-04
ETOT 4 -1.0597147164142 -1.285E-08 1.170E-10 4.208E-08 2.730E-06 3.031E-04
ETOT 5 -1.0597147164253 -1.112E-11 5.502E-14 1.561E-11 6.617E-07 3.024E-04
ETOT 6 -1.0597147164253 -5.107E-15 3.473E-17 8.830E-15 1.745E-08 3.024E-04
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.745E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.00328881E-03 sigma(3 2)= -1.69458953E-05
sigma(2 2)= -5.82073346E-03 sigma(3 1)= 2.22370170E-05
sigma(3 3)= -5.82073346E-03 sigma(2 1)= 2.22370170E-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: -5.107E-15, res2: 8.830E-15, residm: 3.473E-17, diffor: 1.745E-08, }
etotal : -1.05971472E+00
entropy : 0.00000000E+00
fermie : 2.56600118E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.00328881E-03, 2.22370170E-05, 2.22370170E-05, ]
- [ 2.22370170E-05, -5.82073346E-03, -1.69458953E-05, ]
- [ 2.22370170E-05, -1.69458953E-05, -5.82073346E-03, ]
pressure_GPa: 1.6324E+02
xred :
- [ 0.0000E+00, 6.1972E-02, 6.1972E-02, H]
- [ 4.4366E-01, 1.9367E-01, 1.9367E-01, H]
cartesian_forces: # hartree/bohr
- [ 5.17783263E-03, 3.02422503E-04, 3.02422503E-04, ]
- [ -5.17783263E-03, -3.02422503E-04, -3.02422503E-04, ]
force_length_stats: {min: 5.19546624E-03, max: 5.19546624E-03, mean: 5.19546624E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.48650318
2 2.00000 2.52730827
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 86.118E-19; max= 34.727E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.061971995433 0.061971995433
0.443661287319 0.193665004567 0.193665004567
rms dE/dt= 8.9988E-03; max dE/dt= 1.5533E-02; dE/dt below (all hartree)
1 -0.015533497905 -0.000907267513 -0.000907267513
2 0.015533497872 0.000907267507 0.000907267507
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.09838250266172 0.09838250266172
2 0.70432632474909 0.30744931955525 0.30744931955525
cartesian forces (hartree/bohr) at end:
1 0.00517783262947 0.00030242250330 0.00030242250330
2 -0.00517783262947 -0.00030242250330 -0.00030242250330
frms,max,avg= 3.0242250E-04 3.0242250E-04 5.558E-12 8.817E-13 8.817E-13 h/b
cartesian forces (eV/Angstrom) at end:
1 0.26625483667119 0.01555118907540 0.01555118907540
2 -0.26625483667119 -0.01555118907540 -0.01555118907540
frms,max,avg= 1.5551189E-02 1.5551189E-02 2.858E-10 4.534E-11 4.534E-11 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25660 Average Vxc (hartree)= -0.44980
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.45075
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 : 1.37670764525202E+00
hartree : 9.98024819048357E-02
xc : -7.89926632041404E-01
Ewald energy : -1.01970657183491E+00
psp_core : 6.22030071870939E-03
local_psp : -7.32811940424583E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05971471642533E+00
total_energy_eV : -2.88363039307407E+01
band_energy : -1.89111011639763E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.00328881E-03 sigma(3 2)= -1.69458953E-05
sigma(2 2)= -5.82073346E-03 sigma(3 1)= 2.22370170E-05
sigma(3 3)= -5.82073346E-03 sigma(2 1)= 2.22370170E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6324E+02 GPa]
- sigma(1 1)= -1.47201814E+02 sigma(3 2)= -4.98565369E-01
- sigma(2 2)= -1.71251862E+02 sigma(3 1)= 6.54235517E-01
- sigma(3 3)= -1.71251862E+02 sigma(2 1)= 6.54235517E-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: 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 -1.0588124581311 -1.059E+00 1.804E-06 1.219E+00 2.199E-04 2.199E-04
ETOT 2 -1.0597109880663 -8.985E-04 9.870E-10 9.818E-03 4.766E-05 2.676E-04
ETOT 3 -1.0597147035814 -3.716E-06 1.094E-08 5.018E-05 3.827E-05 3.058E-04
ETOT 4 -1.0597147164140 -1.283E-08 1.167E-10 4.201E-08 2.732E-06 3.031E-04
ETOT 5 -1.0597147164251 -1.109E-11 5.475E-14 1.557E-11 6.611E-07 3.024E-04
ETOT 6 -1.0597147164251 -6.661E-15 3.440E-17 8.709E-15 1.744E-08 3.024E-04
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.744E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.00328881E-03 sigma(3 2)= -1.69458953E-05
sigma(2 2)= -5.82073346E-03 sigma(3 1)= -2.22370167E-05
sigma(3 3)= -5.82073346E-03 sigma(2 1)= -2.22370167E-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: -6.661E-15, res2: 8.709E-15, residm: 3.440E-17, diffor: 1.744E-08, }
etotal : -1.05971472E+00
entropy : 0.00000000E+00
fermie : 2.56600118E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.00328881E-03, -2.22370167E-05, -2.22370167E-05, ]
- [ -2.22370167E-05, -5.82073346E-03, -1.69458953E-05, ]
- [ -2.22370167E-05, -1.69458953E-05, -5.82073346E-03, ]
pressure_GPa: 1.6324E+02
xred :
- [ 0.0000E+00, 6.1972E-02, 6.1972E-02, H]
- [ 5.5634E-01, 1.9367E-01, 1.9367E-01, H]
cartesian_forces: # hartree/bohr
- [ -5.17783262E-03, 3.02422506E-04, 3.02422506E-04, ]
- [ 5.17783262E-03, -3.02422506E-04, -3.02422506E-04, ]
force_length_stats: {min: 5.19546624E-03, max: 5.19546624E-03, mean: 5.19546624E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.48650318
2 2.00000 2.52730827
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 84.243E-19; max= 34.398E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.061971995425 0.061971995425
0.556338712669 0.193665004575 0.193665004575
rms dE/dt= 8.9988E-03; max dE/dt= 1.5533E-02; dE/dt below (all hartree)
1 0.015533497888 -0.000907267515 -0.000907267515
2 -0.015533497860 0.000907267519 0.000907267519
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.09838250264881 0.09838250264881
2 0.88320530100249 0.30744931956816 0.30744931956816
cartesian forces (hartree/bohr) at end:
1 -0.00517783262464 0.00030242250558 0.00030242250558
2 0.00517783262464 -0.00030242250558 -0.00030242250558
frms,max,avg= 3.0242251E-04 3.0242251E-04 -4.717E-12 -6.473E-13 -6.473E-13 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.26625483642312 0.01555118919256 0.01555118919256
2 0.26625483642312 -0.01555118919256 -0.01555118919256
frms,max,avg= 1.5551189E-02 1.5551189E-02 -2.426E-10 -3.329E-11 -3.329E-11 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25660 Average Vxc (hartree)= -0.44980
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.45106
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 : 1.37670764521981E+00
hartree : 9.98024818927535E-02
xc : -7.89926632033949E-01
Ewald energy : -1.01970657185298E+00
psp_core : 6.22030071870939E-03
local_psp : -7.32811940369459E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05971471642512E+00
total_energy_eV : -2.88363039307349E+01
band_energy : -1.89111011589972E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.00328881E-03 sigma(3 2)= -1.69458953E-05
sigma(2 2)= -5.82073346E-03 sigma(3 1)= -2.22370167E-05
sigma(3 3)= -5.82073346E-03 sigma(2 1)= -2.22370167E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6324E+02 GPa]
- sigma(1 1)= -1.47201814E+02 sigma(3 2)= -4.98565369E-01
- sigma(2 2)= -1.71251862E+02 sigma(3 1)= -6.54235508E-01
- sigma(3 3)= -1.71251862E+02 sigma(2 1)= -6.54235508E-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: 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 -1.0595344571242 -1.060E+00 1.081E-06 1.694E+00 2.128E-03 2.128E-03
ETOT 2 -1.0610325104277 -1.498E-03 1.144E-09 7.708E-03 2.109E-03 1.942E-05
ETOT 3 -1.0610345351905 -2.025E-06 9.169E-09 9.599E-05 7.399E-06 1.202E-05
ETOT 4 -1.0610345630732 -2.788E-08 1.277E-10 2.225E-08 1.303E-05 1.008E-06
ETOT 5 -1.0610345630787 -5.479E-12 3.140E-14 5.331E-12 7.428E-07 1.751E-06
ETOT 6 -1.0610345630787 -1.554E-15 1.576E-17 3.957E-15 1.023E-08 1.761E-06
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.023E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.45750804E-03 sigma(3 2)= -5.22426347E-05
sigma(2 2)= -5.75887351E-03 sigma(3 1)= 4.47396644E-05
sigma(3 3)= -5.75887351E-03 sigma(2 1)= 4.47396644E-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: -1.554E-15, res2: 3.957E-15, residm: 1.576E-17, diffor: 1.023E-08, }
etotal : -1.06103456E+00
entropy : 0.00000000E+00
fermie : 2.59853222E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.45750804E-03, 4.47396644E-05, 4.47396644E-05, ]
- [ 4.47396644E-05, -5.75887351E-03, -5.22426347E-05, ]
- [ 4.47396644E-05, -5.22426347E-05, -5.75887351E-03, ]
pressure_GPa: 1.6648E+02
xred :
- [ 0.0000E+00, 2.8852E-02, 2.8852E-02, H]
- [ 6.4754E-01, 2.2678E-01, 2.2678E-01, H]
cartesian_forces: # hartree/bohr
- [ -3.47867410E-03, -1.76093962E-06, -1.76093962E-06, ]
- [ 3.47867410E-03, 1.76093962E-06, 1.76093962E-06, ]
force_length_stats: {min: 3.47867499E-03, max: 3.47867499E-03, mean: 3.47867499E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.45157381
2 2.00000 2.48038808
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 40.257E-19; max= 15.761E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.028852367819 0.028852367819
0.647540462256 0.226784632181 0.226784632181
rms dE/dt= 6.0252E-03; max dE/dt= 1.0436E-02; dE/dt below (all hartree)
1 0.010436022225 0.000005282811 0.000005282811
2 -0.010436022355 -0.000005282827 -0.000005282827
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.04580404639036 0.04580404639036
2 1.02799096279784 0.36002777582661 0.36002777582661
cartesian forces (hartree/bohr) at end:
1 -0.00347867409676 -0.00000176093962 -0.00000176093962
2 0.00347867409676 0.00000176093962 0.00000176093962
frms,max,avg= 1.7609396E-06 1.7609396E-06 2.161E-11 2.582E-12 2.582E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.17888059922855 -0.00009055114824 -0.00009055114824
2 0.17888059922855 0.00009055114824 0.00009055114824
frms,max,avg= 9.0551148E-05 9.0551148E-05 1.111E-09 1.328E-10 1.328E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25985 Average Vxc (hartree)= -0.44963
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44708
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 : 1.39230809568070E+00
hartree : 1.03912410684031E-01
xc : -7.92679110988747E-01
Ewald energy : -1.02450242126105E+00
psp_core : 6.22030071870939E-03
local_psp : -7.46293837912290E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06103456307865E+00
total_energy_eV : -2.88722187846606E+01
band_energy : -1.82416252652974E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.45750804E-03 sigma(3 2)= -5.22426347E-05
sigma(2 2)= -5.75887351E-03 sigma(3 1)= 4.47396644E-05
sigma(3 3)= -5.75887351E-03 sigma(2 1)= 4.47396644E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6648E+02 GPa]
- sigma(1 1)= -1.60565403E+02 sigma(3 2)= -1.53703112E+00
- sigma(2 2)= -1.69431880E+02 sigma(3 1)= 1.31628615E+00
- sigma(3 3)= -1.69431880E+02 sigma(2 1)= 1.31628615E+00
================================================================================
At time step 7
STRING METHOD has reached energy convergence
with Average[Abs(Etotal(t)-Etotal(t-dt))]= 6.251E-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 -1.0610345631E+00
etotal_3img -1.0597147164E+00
etotal_4img -1.0597147164E+00
etotal_5img -1.0610345631E+00
fcart_2img 3.4786740971E-03 -1.7609396377E-06 -1.7609396377E-06
-3.4786740971E-03 1.7609396377E-06 1.7609396377E-06
fcart_3img 5.1778326295E-03 3.0242250330E-04 3.0242250330E-04
-5.1778326295E-03 -3.0242250330E-04 -3.0242250330E-04
fcart_4img -5.1778326246E-03 3.0242250558E-04 3.0242250558E-04
5.1778326246E-03 -3.0242250558E-04 -3.0242250558E-04
fcart_5img -3.4786740968E-03 -1.7609396165E-06 -1.7609396165E-06
3.4786740968E-03 1.7609396165E-06 1.7609396165E-06
- fftalg 512
fxcartfactor 5.00000000E+00
iatfixx 1 2
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
natfixx 2
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 -5.4575080357E-03 -5.7588735151E-03 -5.7588735151E-03
-5.2242634654E-05 -4.4739664229E-05 -4.4739664229E-05
strten_3img -5.0032888120E-03 -5.8207334630E-03 -5.8207334630E-03
-1.6945895305E-05 2.2237016992E-05 2.2237016992E-05
strten_4img -5.0032888114E-03 -5.8207334628E-03 -5.8207334628E-03
-1.6945895294E-05 -2.2237016679E-05 -2.2237016679E-05
strten_5img -5.4575080355E-03 -5.7588735149E-03 -5.7588735149E-03
-5.2242634717E-05 4.4739664406E-05 4.4739664406E-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 4.5804046393E-02 4.5804046393E-02
5.5954066297E-01 3.6002777582E-01 3.6002777582E-01
xangst_3img 0.0000000000E+00 9.8382502662E-02 9.8382502662E-02
7.0432632475E-01 3.0744931956E-01 3.0744931956E-01
xangst_4img 0.0000000000E+00 9.8382502649E-02 9.8382502649E-02
8.8320530100E-01 3.0744931957E-01 3.0744931957E-01
xangst_5img 0.0000000000E+00 4.5804046390E-02 4.5804046390E-02
1.0279909628E+00 3.6002777583E-01 3.6002777583E-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 8.6557103461E-02 8.6557103461E-02
1.0573786132E+00 6.8035389654E-01 6.8035389654E-01
xcart_3img 0.0000000000E+00 1.8591598630E-01 1.8591598630E-01
1.3309838620E+00 5.8099501370E-01 5.8099501370E-01
xcart_4img 0.0000000000E+00 1.8591598627E-01 1.8591598627E-01
1.6690161380E+00 5.8099501373E-01 5.8099501373E-01
xcart_5img 0.0000000000E+00 8.6557103456E-02 8.6557103456E-02
1.9426213868E+00 6.8035389654E-01 6.8035389654E-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 2.8852367820E-02 2.8852367820E-02
3.5245953774E-01 2.2678463218E-01 2.2678463218E-01
xred_3img 0.0000000000E+00 6.1971995433E-02 6.1971995433E-02
4.4366128732E-01 1.9366500457E-01 1.9366500457E-01
xred_4img 0.0000000000E+00 6.1971995425E-02 6.1971995425E-02
5.5633871267E-01 1.9366500458E-01 1.9366500458E-01
xred_5img 0.0000000000E+00 2.8852367819E-02 2.8852367819E-02
6.4754046226E-01 2.2678463218E-01 2.2678463218E-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= 3.0 wall= 5.0
================================================================================
Calculation completed.
.Delivered 166 WARNINGs and 72 COMMENTs to log file.
+Overall time at end (sec) : cpu= 3.0 wall= 5.0
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