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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 19h08 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v2_t88/t88.abi
- output file -> t88.abo
- root for input files -> t88i
- root for output files -> t88o
DATASET 1 : space group Am m 2 (# 38); Bravais oC (1-face-center ortho.)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 60 mpssoang = 2 mqgrid = 3001
natom = 3 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 4 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 1
- mband = 5 mffmem = 1 mkmem = 1
mpw = 6027 nfft = 216000 nkpt = 1
================================================================================
P This job should need less than 68.239 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.462 Mbytes ; DEN or POT disk file : 1.650 Mbytes.
================================================================================
DATASET 2 : space group Am m 2 (# 38); Bravais oC (1-face-center ortho.)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 1 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 60 mpssoang = 2 mqgrid = 3001
natom = 3 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 4 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 1
- mband = 5 mffmem = 1 mkmem = 1
mpw = 6027 nfft = 216000 nkpt = 1
================================================================================
P This job should need less than 68.239 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.462 Mbytes ; DEN or POT disk file : 1.650 Mbytes.
================================================================================
DATASET 3 : space group Am m 2 (# 38); Bravais oC (1-face-center ortho.)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 2 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 60 mpssoang = 2 mqgrid = 3001
natom = 3 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 4 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 1
- mband = 5 mffmem = 1 mkmem = 1
mpw = 6027 nfft = 216000 nkpt = 1
================================================================================
P This job should need less than 68.240 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.462 Mbytes ; DEN or POT disk file : 1.650 Mbytes.
================================================================================
DATASET 4 : space group Am m 2 (# 38); Bravais oC (1-face-center ortho.)
================================================================================
Values of the parameters that define the memory need for DATASET 4.
intxc = 0 ionmov = 3 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 60 mpssoang = 2 mqgrid = 3001
natom = 3 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 4 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 1
- mband = 5 mffmem = 1 mkmem = 1
mpw = 6027 nfft = 216000 nkpt = 1
================================================================================
P This job should need less than 68.239 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.462 Mbytes ; DEN or POT disk file : 1.650 Mbytes.
================================================================================
DATASET 5 : space group Am m 2 (# 38); Bravais oC (1-face-center ortho.)
================================================================================
Values of the parameters that define the memory need for DATASET 5.
intxc = 0 ionmov = 8 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 60 mpssoang = 2 mqgrid = 3001
natom = 3 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 4 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 1
- mband = 5 mffmem = 1 mkmem = 1
mpw = 6027 nfft = 216000 nkpt = 1
================================================================================
P This job should need less than 68.239 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.462 Mbytes ; DEN or POT disk file : 1.650 Mbytes.
================================================================================
DATASET 6 : space group Am m 2 (# 38); Bravais oC (1-face-center ortho.)
================================================================================
Values of the parameters that define the memory need for DATASET 6.
intxc = 0 ionmov = 9 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 60 mpssoang = 2 mqgrid = 3001
natom = 3 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 4 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 1
- mband = 5 mffmem = 1 mkmem = 1
mpw = 6027 nfft = 216000 nkpt = 1
================================================================================
P This job should need less than 68.239 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.462 Mbytes ; DEN or POT disk file : 1.650 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 2.0000000000E+01 2.0000000000E+01 2.0000000000E+01 Bohr
amu 1.00794000E+00 1.59994000E+01
delayperm 200
ecut 1.00000000E+01 Hartree
- fftalg 512
friction 1.50000000E-03
getwfk1 0
getwfk2 1
getwfk3 1
getwfk4 1
getwfk5 1
getwfk6 1
ionmov1 0
ionmov2 1
ionmov3 2
ionmov4 3
ionmov5 8
ionmov6 9
istwfk 2
jdtset 1 2 3 4 5 6
kptrlatt 1 0 0 0 1 0 0 0 1
kptrlen 2.00000000E+04
mdtemp 3.00000000E+02 1.00000000E+01
P mkmem 1
natom 3
nband 5
ndtset 6
ngfft 60 60 60
nkpt 1
nstep 25
nsym 4
ntime 10
ntypat 2
occ 2.000000 2.000000 2.000000 2.000000 0.000000
optforces 1
spgroup 38
symrel 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 -1
0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
toldff 1.00000000E-05
typat 1 1 2
vis 5.00000000E+01
xangst 1.2964841610E+00 1.2382746681E-01 0.0000000000E+00
1.2382746681E-01 1.2964841610E+00 0.0000000000E+00
1.6616164350E-01 1.6616164350E-01 0.0000000000E+00
xcart 2.4500000000E+00 2.3400000000E-01 0.0000000000E+00
2.3400000000E-01 2.4500000000E+00 0.0000000000E+00
3.1400000000E-01 3.1400000000E-01 0.0000000000E+00
xred 1.2250000000E-01 1.1700000000E-02 0.0000000000E+00
1.1700000000E-02 1.2250000000E-01 0.0000000000E+00
1.5700000000E-02 1.5700000000E-02 0.0000000000E+00
znucl 1.00000 8.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
chkinp: Checking input parameters for consistency, jdtset= 4.
chkinp: Checking input parameters for consistency, jdtset= 5.
chkinp: Checking input parameters for consistency, jdtset= 6.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 3, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 6027, }
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+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)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 20.0000000 0.0000000 0.0000000 G(1)= 0.0500000 0.0000000 0.0000000
R(2)= 0.0000000 20.0000000 0.0000000 G(2)= 0.0000000 0.0500000 0.0000000
R(3)= 0.0000000 0.0000000 20.0000000 G(3)= 0.0000000 0.0000000 0.0500000
Unit cell volume ucvol= 8.0000000E+03 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= 60 60 60
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744
--- 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/8o.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/8o.pspnc
- Troullier-Martins psp for element O Thu Oct 27 17:29:57 EDT 1994
- 8.00000 6.00000 940714 znucl, zion, pspdat
1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 5.480 16.893 1 1.4482335 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 20.911 28.075 0 1.4482335 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
0.56990156784787 3.95561236318184 0.63894027514378 rchrg,fchrg,qchrg
pspatm : epsatm= 1.57752239
--- l ekb(1:nproj) -->
0 5.670783
pspatm: atomic psp has been read and splines computed
1.32919716E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 12053.000 12053.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 25, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -15.493897184660 -1.549E+01 2.752E-02 1.455E+03 2.241E-01 2.241E-01
ETOT 2 -16.029740027584 -5.358E-01 2.397E-03 6.136E+02 3.906E-01 1.893E-01
ETOT 3 -16.773920665108 -7.442E-01 8.712E-03 5.403E+01 1.371E-01 5.293E-02
ETOT 4 -16.807245651054 -3.332E-02 1.124E-04 2.133E+01 2.240E-02 3.052E-02
ETOT 5 -16.815818769640 -8.573E-03 1.975E-05 1.191E+01 1.089E-02 1.963E-02
ETOT 6 -16.821758908149 -5.940E-03 4.903E-05 6.047E+00 1.829E-02 1.427E-03
ETOT 7 -16.821575152185 1.838E-04 3.393E-06 4.805E+00 5.030E-03 3.687E-03
ETOT 8 -16.821551613017 2.354E-05 2.639E-07 3.125E+00 1.916E-04 3.876E-03
ETOT 9 -16.821648249125 -9.664E-05 1.320E-07 1.686E+00 8.916E-04 2.985E-03
ETOT 10 -16.821792275975 -1.440E-04 1.244E-06 3.764E-01 3.029E-03 1.572E-04
ETOT 11 -16.821792766368 -4.904E-07 4.658E-08 1.056E-01 5.270E-05 1.277E-04
ETOT 12 -16.821792727249 3.912E-08 1.598E-09 4.547E-02 1.056E-04 2.221E-04
ETOT 13 -16.821792763875 -3.663E-08 7.569E-10 1.508E-02 2.817E-05 1.939E-04
ETOT 14 -16.821792778827 -1.495E-08 1.140E-09 1.250E-03 7.509E-05 1.242E-04
ETOT 15 -16.821792787316 -8.489E-09 5.829E-10 1.965E-04 5.865E-05 1.829E-04
ETOT 16 -16.821792796301 -8.985E-09 1.767E-10 4.176E-05 3.244E-05 1.504E-04
ETOT 17 -16.821792796945 -6.433E-10 1.650E-11 1.844E-05 1.060E-05 1.610E-04
ETOT 18 -16.821792797026 -8.172E-11 8.450E-12 8.079E-06 6.081E-06 1.550E-04
ETOT 19 -16.821792797082 -5.599E-11 3.855E-12 2.059E-06 4.549E-06 1.595E-04
At SCF step 19, forces are converged :
for the second time, max diff in force= 4.549E-06 < toldff= 1.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.17312467E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.17312467E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.34864401E-04 sigma(2 1)= 2.18733353E-07
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 20.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 20.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 20.0000000, ]
lattice_lengths: [ 20.00000, 20.00000, 20.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 8.0000000E+03
convergence: {deltae: -5.599E-11, res2: 2.059E-06, residm: 3.855E-12, diffor: 4.549E-06, }
etotal : -1.68217928E+01
entropy : 0.00000000E+00
fermie : -2.38812056E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.17312467E-04, 2.18733353E-07, 0.00000000E+00, ]
- [ 2.18733353E-07, 1.17312467E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.34864401E-04, ]
pressure_GPa: -3.6236E+00
xred :
- [ 1.2250E-01, 1.1700E-02, 0.0000E+00, H]
- [ 1.1700E-02, 1.2250E-01, 0.0000E+00, H]
- [ 1.5700E-02, 1.5700E-02, 0.0000E+00, O]
cartesian_forces: # hartree/bohr
- [ -1.02979255E-04, -5.65365820E-05, -0.00000000E+00, ]
- [ -5.65365820E-05, -1.02979255E-04, -0.00000000E+00, ]
- [ 1.59515837E-04, 1.59515837E-04, -0.00000000E+00, ]
force_length_stats: {min: 1.17478134E-04, max: 2.25589459E-04, mean: 1.53515243E-04, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.47413352
2 2.00000 2.47413352
3 2.00000 5.85653064
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 21.046E-13; max= 38.549E-13
reduced coordinates (array xred) for 3 atoms
0.122500000000 0.011700000000 0.000000000000
0.011700000000 0.122500000000 0.000000000000
0.015700000000 0.015700000000 0.000000000000
rms dE/dt= 3.0760E-02; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 -0.035543523975 -0.036472377427 0.000000000000
2 -0.036472377427 -0.035543523975 0.000000000000
3 -0.040793425798 -0.040793425798 0.000000000000
cartesian coordinates (angstrom) at end:
1 1.29648416104550 0.12382746681006 0.00000000000000
2 0.12382746681006 1.29648416104550 0.00000000000000
3 0.16616164349726 0.16616164349726 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00010297925456 -0.00005653658199 -0.00000000000000
2 -0.00005653658199 -0.00010297925456 -0.00000000000000
3 0.00015951583656 0.00015951583656 -0.00000000000000
frms,max,avg= 9.3388572E-05 1.5951584E-04 1.880E-03 1.880E-03 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00529540573566 -0.00290722769191 -0.00000000000000
2 -0.00290722769191 -0.00529540573566 -0.00000000000000
3 0.00820263342757 0.00820263342757 -0.00000000000000
frms,max,avg= 4.8022330E-03 8.2026334E-03 9.668E-02 9.668E-02 0.000E+00 e/A
length scales= 20.000000000000 20.000000000000 20.000000000000 bohr
= 10.583544171800 10.583544171800 10.583544171800 angstroms
prteigrs : about to open file t88o_DS1_EIG
Fermi (or HOMO) energy (hartree) = -0.23881 Average Vxc (hartree)= -0.02465
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-1.05938 -0.40973 -0.36590 -0.23881 -0.05922
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 9.24208457670811E+00
hartree : 1.46408093825651E+01
xc : -4.46482989575687E+00
Ewald energy : 1.41059981962043E+00
psp_core : 1.66149645181518E-03
local_psp : -4.02509266298785E+01
non_local_psp : 2.59880845320750E+00
total_energy : -1.68217927970824E+01
total_energy_eV : -4.57744261014793E+02
band_energy : -4.14762131545301E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.17312467E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.17312467E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.34864401E-04 sigma(2 1)= 2.18733353E-07
-Cartesian components of stress tensor (GPa) [Pressure= -3.6236E+00 GPa]
- sigma(1 1)= 3.45145137E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 3.45145137E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 3.96784701E+00 sigma(2 1)= 6.43535634E-03
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 3, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 6027, }
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 1, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
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)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 20.0000000 0.0000000 0.0000000 G(1)= 0.0500000 0.0000000 0.0000000
R(2)= 0.0000000 20.0000000 0.0000000 G(2)= 0.0000000 0.0500000 0.0000000
R(3)= 0.0000000 0.0000000 20.0000000 G(3)= 0.0000000 0.0000000 0.0500000
Unit cell volume ucvol= 8.0000000E+03 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= 60 60 60
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t88o_DS1_WFK
_setup2: Arith. and geom. avg. npw (full set) are 12053.000 12053.000
================================================================================
=== [ionmov= 1] Molecular dynamics with viscosity (vis= 5.00000E+01)
================================================================================
--- Iteration: ( 1/10) Internal Cycle: (1/4)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 25, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -16.821792796928 -1.682E+01 7.414E-16 2.497E-07 1.538E-04 1.538E-04
ETOT 2 -16.821792796973 -4.501E-11 4.738E-16 9.453E-08 7.005E-06 1.608E-04
ETOT 3 -16.821792797137 -1.639E-10 2.154E-12 1.415E-08 3.505E-06 1.573E-04
At SCF step 3, forces are converged :
for the second time, max diff in force= 3.505E-06 < toldff= 1.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.17313653E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.17313653E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.34865629E-04 sigma(2 1)= 2.18714983E-07
--- !ResultsGS
iteration_state: {dtset: 2, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 20.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 20.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 20.0000000, ]
lattice_lengths: [ 20.00000, 20.00000, 20.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 8.0000000E+03
convergence: {deltae: -1.639E-10, res2: 1.415E-08, residm: 2.154E-12, diffor: 3.505E-06, }
etotal : -1.68217928E+01
entropy : 0.00000000E+00
fermie : -2.38801750E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.17313653E-04, 2.18714983E-07, 0.00000000E+00, ]
- [ 2.18714983E-07, 1.17313653E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.34865629E-04, ]
pressure_GPa: -3.6236E+00
xred :
- [ 1.2250E-01, 1.1700E-02, 0.0000E+00, H]
- [ 1.1700E-02, 1.2250E-01, 0.0000E+00, H]
- [ 1.5700E-02, 1.5700E-02, 0.0000E+00, O]
cartesian_forces: # hartree/bohr
- [ -1.00746637E-04, -5.65342855E-05, -0.00000000E+00, ]
- [ -5.65342855E-05, -1.00746637E-04, -0.00000000E+00, ]
- [ 1.57280923E-04, 1.57280923E-04, -0.00000000E+00, ]
force_length_stats: {min: 1.15524934E-04, max: 2.22428814E-04, mean: 1.51159561E-04, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.47413253
2 2.00000 2.47413253
3 2.00000 5.85651731
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
2.45000000000000E+00 2.34000000000000E-01 0.00000000000000E+00
2.34000000000000E-01 2.45000000000000E+00 0.00000000000000E+00
3.14000000000000E-01 3.14000000000000E-01 0.00000000000000E+00
Reduced coordinates (xred)
1.22500000000000E-01 1.17000000000000E-02 0.00000000000000E+00
1.17000000000000E-02 1.22500000000000E-01 0.00000000000000E+00
1.57000000000000E-02 1.57000000000000E-02 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.57281E-04 9.19943E-05 (free atoms)
-1.00746637358536E-04 -5.65342854569073E-05 -0.00000000000000E+00
-5.65342854569073E-05 -1.00746637358536E-04 -0.00000000000000E+00
1.57280922815444E-04 1.57280922815444E-04 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
2.01493274717073E-03 1.13068570913815E-03 0.00000000000000E+00
1.13068570913815E-03 2.01493274717073E-03 0.00000000000000E+00
-3.14561845630887E-03 -3.14561845630887E-03 -0.00000000000000E+00
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Kinetic energy of ions (ekin) [Ha]= 0.00000000000000E+00
Total energy (etotal) [Ha]= -1.68217927971372E+01
--- Iteration: ( 1/10) Internal Cycle: (2/4)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 1, icycle: 2, }
solver: {iscf: 7, nstep: 25, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -16.821792797135 -1.682E+01 2.585E-17 5.005E-09 8.348E-07 1.581E-04
ETOT 2 -16.821792797135 -4.761E-13 8.164E-18 1.797E-09 9.798E-07 1.571E-04
ETOT 3 -16.821792797137 -2.046E-12 4.194E-14 2.803E-10 4.852E-07 1.576E-04
At SCF step 3, forces are converged :
for the second time, max diff in force= 4.852E-07 < toldff= 1.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.17313528E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.17313528E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.34865447E-04 sigma(2 1)= 2.18719731E-07
--- !ResultsGS
iteration_state: {dtset: 2, itime: 1, icycle: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 20.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 20.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 20.0000000, ]
lattice_lengths: [ 20.00000, 20.00000, 20.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 8.0000000E+03
convergence: {deltae: -2.046E-12, res2: 2.803E-10, residm: 4.194E-14, diffor: 4.852E-07, }
etotal : -1.68217928E+01
entropy : 0.00000000E+00
fermie : -2.38802908E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.17313528E-04, 2.18719731E-07, 0.00000000E+00, ]
- [ 2.18719731E-07, 1.17313528E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.34865447E-04, ]
pressure_GPa: -3.6236E+00
xred :
- [ 1.2250E-01, 1.1700E-02, 0.0000E+00, H]
- [ 1.1700E-02, 1.2250E-01, 0.0000E+00, H]
- [ 1.5700E-02, 1.5700E-02, 0.0000E+00, O]
cartesian_forces: # hartree/bohr
- [ -1.01062933E-04, -5.65582107E-05, -0.00000000E+00, ]
- [ -5.65582107E-05, -1.01062933E-04, -0.00000000E+00, ]
- [ 1.57621144E-04, 1.57621144E-04, -0.00000000E+00, ]
force_length_stats: {min: 1.15812554E-04, max: 2.22909959E-04, mean: 1.51511689E-04, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.47413259
2 2.00000 2.47413259
3 2.00000 5.85651916
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
2.45000000000000E+00 2.34000000000000E-01 0.00000000000000E+00
2.34000000000000E-01 2.45000000000000E+00 0.00000000000000E+00
3.14000000000000E-01 3.14000000000000E-01 0.00000000000000E+00
Reduced coordinates (xred)
1.22500000000000E-01 1.17000000000000E-02 0.00000000000000E+00
1.17000000000000E-02 1.22500000000000E-01 0.00000000000000E+00
1.57000000000000E-02 1.57000000000000E-02 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.57621E-04 9.22038E-05 (free atoms)
-1.01062932912432E-04 -5.65582107280287E-05 -0.00000000000000E+00
-5.65582107280287E-05 -1.01062932912432E-04 -0.00000000000000E+00
1.57621143640460E-04 1.57621143640460E-04 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
2.02125865824865E-03 1.13116421456057E-03 0.00000000000000E+00
1.13116421456057E-03 2.02125865824865E-03 0.00000000000000E+00
-3.15242287280921E-03 -3.15242287280921E-03 -0.00000000000000E+00
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 2.74161E-06 1.48743E-06 (free atoms)
-2.74161067224708E-06 -1.53846326210298E-06 0.00000000000000E+00
-1.53846326210298E-06 -2.74161067224708E-06 0.00000000000000E+00
2.69638719038764E-07 2.69638719038764E-07 0.00000000000000E+00
Kinetic energy of ions (ekin) [Ha]= 2.02796501978527E-08
Total energy (etotal) [Ha]= -1.68217927971372E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-6.75016E-14
Relative =-4.01274E-15
--- Iteration: ( 1/10) Internal Cycle: (3/4)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 1, icycle: 3, }
solver: {iscf: 7, nstep: 25, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -16.821792072284 -1.682E+01 6.505E-14 9.878E-06 9.792E-06 1.478E-04
ETOT 2 -16.821792074172 -1.888E-09 1.967E-14 2.901E-06 3.976E-05 1.081E-04
ETOT 3 -16.821792079549 -5.377E-09 7.606E-11 7.193E-07 2.087E-05 1.289E-04
ETOT 4 -16.821792079628 -7.935E-11 5.782E-13 3.319E-07 1.825E-06 1.271E-04
ETOT 5 -16.821792079632 -3.467E-12 2.958E-14 2.149E-07 1.507E-07 1.270E-04
At SCF step 5, forces are converged :
for the second time, max diff in force= 1.507E-07 < toldff= 1.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.17309787E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.17309787E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.34865615E-04 sigma(2 1)= 2.18833814E-07
--- !ResultsGS
iteration_state: {dtset: 2, itime: 1, icycle: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 20.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 20.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 20.0000000, ]
lattice_lengths: [ 20.00000, 20.00000, 20.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 8.0000000E+03
convergence: {deltae: -3.467E-12, res2: 2.149E-07, residm: 2.958E-14, diffor: 1.507E-07, }
etotal : -1.68217921E+01
entropy : 0.00000000E+00
fermie : -2.38808124E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.17309787E-04, 2.18833814E-07, 0.00000000E+00, ]
- [ 2.18833814E-07, 1.17309787E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.34865615E-04, ]
pressure_GPa: -3.6235E+00
xred :
- [ 1.2249E-01, 1.1696E-02, 0.0000E+00, H]
- [ 1.1696E-02, 1.2249E-01, 0.0000E+00, H]
- [ 1.5701E-02, 1.5701E-02, 0.0000E+00, O]
cartesian_forces: # hartree/bohr
- [ -7.56636137E-05, -5.13095514E-05, -0.00000000E+00, ]
- [ -5.13095514E-05, -7.56636137E-05, -0.00000000E+00, ]
- [ 1.26973165E-04, 1.26973165E-04, -0.00000000E+00, ]
force_length_stats: {min: 9.14201975E-05, max: 1.79567172E-04, mean: 1.20802522E-04, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.47338994
2 2.00000 2.47338994
3 2.00000 5.85665772
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
2.44986291946639E+00 2.33923076836895E-01 0.00000000000000E+00
2.33923076836895E-01 2.44986291946639E+00 0.00000000000000E+00
3.14013481935952E-01 3.14013481935952E-01 0.00000000000000E+00
Reduced coordinates (xred)
1.22493145973319E-01 1.16961538418447E-02 0.00000000000000E+00
1.16961538418447E-02 1.22493145973319E-01 0.00000000000000E+00
1.57006740967976E-02 1.57006740967976E-02 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.26973E-04 7.37561E-05 (free atoms)
-7.56636137391397E-05 -5.13095514469881E-05 -0.00000000000000E+00
-5.13095514469881E-05 -7.56636137391397E-05 -0.00000000000000E+00
1.26973165186128E-04 1.26973165186128E-04 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
1.51327227478279E-03 1.02619102893976E-03 0.00000000000000E+00
1.02619102893976E-03 1.51327227478279E-03 0.00000000000000E+00
-2.53946330372257E-03 -2.53946330372257E-03 -0.00000000000000E+00
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 9.80144E-07 5.43420E-07 (free atoms)
9.80144261452829E-07 5.54189918798174E-07 0.00000000000000E+00
5.54189918798174E-07 9.80144261452829E-07 0.00000000000000E+00
2.47108871366434E-07 2.47108871366434E-07 0.00000000000000E+00
Kinetic energy of ions (ekin) [Ha]= 4.11032864365475E-09
Total energy (etotal) [Ha]= -1.68217920796318E+01
Difference of energy with previous step (new-old):
Absolute (Ha)= 7.17505E-07
Relative = 4.26533E-08
--- Iteration: ( 1/10) Internal Cycle: (4/4)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 1, icycle: 4, }
solver: {iscf: 7, nstep: 25, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -16.821793431089 -1.682E+01 1.121E-13 2.113E-05 6.453E-06 1.330E-04
ETOT 2 -16.821793435240 -4.151E-09 2.755E-14 6.910E-06 6.004E-05 1.931E-04
ETOT 3 -16.821793447407 -1.217E-08 1.783E-10 1.443E-06 3.199E-05 1.611E-04
ETOT 4 -16.821793447643 -2.361E-10 1.991E-12 6.543E-07 3.326E-06 1.644E-04
ETOT 5 -16.821793447646 -3.247E-12 3.138E-14 4.758E-07 1.206E-07 1.645E-04
At SCF step 5, forces are converged :
for the second time, max diff in force= 1.206E-07 < toldff= 1.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.17315224E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.17315224E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.34865710E-04 sigma(2 1)= 2.18464145E-07
--- !ResultsGS
iteration_state: {dtset: 2, itime: 1, icycle: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 20.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 20.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 20.0000000, ]
lattice_lengths: [ 20.00000, 20.00000, 20.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 8.0000000E+03
convergence: {deltae: -3.247E-12, res2: 4.758E-07, residm: 3.138E-14, diffor: 1.206E-07, }
etotal : -1.68217934E+01
entropy : 0.00000000E+00
fermie : -2.38797283E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.17315224E-04, 2.18464145E-07, 0.00000000E+00, ]
- [ 2.18464145E-07, 1.17315224E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.34865710E-04, ]
pressure_GPa: -3.6237E+00
xred :
- [ 1.2250E-01, 1.1703E-02, 0.0000E+00, H]
- [ 1.1703E-02, 1.2250E-01, 0.0000E+00, H]
- [ 1.5701E-02, 1.5701E-02, 0.0000E+00, O]
cartesian_forces: # hartree/bohr
- [ -1.09803018E-04, -5.47346780E-05, -0.00000000E+00, ]
- [ -5.47346780E-05, -1.09803018E-04, -0.00000000E+00, ]
- [ 1.64537696E-04, 1.64537696E-04, -0.00000000E+00, ]
force_length_stats: {min: 1.22688988E-04, max: 2.32691442E-04, mean: 1.59356473E-04, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.47418277
2 2.00000 2.47418277
3 2.00000 5.85642319
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
2.45009801442615E+00 2.34055418991880E-01 0.00000000000000E+00
2.34055418991880E-01 2.45009801442615E+00 0.00000000000000E+00
3.14024710887137E-01 3.14024710887137E-01 0.00000000000000E+00
Reduced coordinates (xred)
1.22504900721307E-01 1.17027709495940E-02 0.00000000000000E+00
1.17027709495940E-02 1.22504900721307E-01 0.00000000000000E+00
1.57012355443568E-02 1.57012355443568E-02 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.64538E-04 9.67531E-05 (free atoms)
-1.09803018235132E-04 -5.47346779855660E-05 -0.00000000000000E+00
-5.47346779855660E-05 -1.09803018235132E-04 -0.00000000000000E+00
1.64537696220699E-04 1.64537696220699E-04 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
2.19606036470264E-03 1.09469355971132E-03 0.00000000000000E+00
1.09469355971132E-03 2.19606036470264E-03 0.00000000000000E+00
-3.29075392441397E-03 -3.29075392441397E-03 -0.00000000000000E+00
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 6.78532E-06 3.79153E-06 (free atoms)
-6.78531568430726E-06 -4.30067879795807E-06 0.00000000000000E+00
-4.30067879795807E-06 -6.78531568430726E-06 0.00000000000000E+00
3.92995858403399E-07 3.92995858403399E-07 0.00000000000000E+00
Kinetic energy of ions (ekin) [Ha]= 1.23081074816864E-07
Total energy (etotal) [Ha]= -1.68217934476459E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.36801E-06
Relative =-8.13239E-08
--- Iteration: ( 2/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 2, icycle: 1, }
solver: {iscf: 7, nstep: 25, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -16.821791876781 -1.682E+01 1.061E-13 2.635E-05 1.576E-05 1.488E-04
ETOT 2 -16.821791881984 -5.203E-09 4.640E-14 6.445E-06 6.118E-05 8.760E-05
ETOT 3 -16.821791894141 -1.216E-08 1.878E-10 2.499E-06 3.255E-05 1.202E-04
ETOT 4 -16.821791894454 -3.125E-10 2.150E-12 1.146E-06 3.719E-06 1.164E-04
ETOT 5 -16.821791894467 -1.329E-11 1.194E-13 7.073E-07 3.305E-07 1.161E-04
At SCF step 5, forces are converged :
for the second time, max diff in force= 3.305E-07 < toldff= 1.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.17308625E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.17308625E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.34865560E-04 sigma(2 1)= 2.18697310E-07
--- !ResultsGS
iteration_state: {dtset: 2, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 20.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 20.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 20.0000000, ]
lattice_lengths: [ 20.00000, 20.00000, 20.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 8.0000000E+03
convergence: {deltae: -1.329E-11, res2: 7.073E-07, residm: 1.194E-13, diffor: 3.305E-07, }
etotal : -1.68217919E+01
entropy : 0.00000000E+00
fermie : -2.38811104E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.17308625E-04, 2.18697310E-07, 0.00000000E+00, ]
- [ 2.18697310E-07, 1.17308625E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.34865560E-04, ]
pressure_GPa: -3.6235E+00
xred :
- [ 1.2249E-01, 1.1695E-02, 0.0000E+00, H]
- [ 1.1695E-02, 1.2249E-01, 0.0000E+00, H]
- [ 1.5701E-02, 1.5701E-02, 0.0000E+00, O]
cartesian_forces: # hartree/bohr
- [ -6.78305946E-05, -4.82742660E-05, -0.00000000E+00, ]
- [ -4.82742660E-05, -6.78305946E-05, -0.00000000E+00, ]
- [ 1.16104861E-04, 1.16104861E-04, -0.00000000E+00, ]
force_length_stats: {min: 8.32549957E-05, max: 1.64197068E-04, mean: 1.10235687E-04, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.47341420
2 2.00000 2.47341420
3 2.00000 5.85669530
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
2.44982819585824E+00 2.33895512908591E-01 0.00000000000000E+00
2.33895512908591E-01 2.44982819585824E+00 0.00000000000000E+00
3.14023774850654E-01 3.14023774850654E-01 0.00000000000000E+00
Reduced coordinates (xred)
1.22491409792912E-01 1.16947756454295E-02 0.00000000000000E+00
1.16947756454295E-02 1.22491409792912E-01 0.00000000000000E+00
1.57011887425327E-02 1.57011887425327E-02 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.16105E-04 6.73494E-05 (free atoms)
-6.78305945551400E-05 -4.82742659745029E-05 -0.00000000000000E+00
-4.82742659745029E-05 -6.78305945551400E-05 -0.00000000000000E+00
1.16104860529643E-04 1.16104860529643E-04 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
1.35661189110280E-03 9.65485319490058E-04 0.00000000000000E+00
9.65485319490058E-04 1.35661189110280E-03 0.00000000000000E+00
-2.32209721059285E-03 -2.32209721059285E-03 -0.00000000000000E+00
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 4.68415E-07 3.08680E-07 (free atoms)
-4.40761608354106E-07 -1.22850151023840E-07 0.00000000000000E+00
-1.22850151023840E-07 -4.40761608354106E-07 0.00000000000000E+00
4.68414912569804E-07 4.68414912569804E-07 0.00000000000000E+00
Kinetic energy of ions (ekin) [Ha]= 6.78386880191865E-09
Total energy (etotal) [Ha]= -1.68217918944670E+01
Difference of energy with previous step (new-old):
Absolute (Ha)= 1.55318E-06
Relative = 9.23314E-08
--- Iteration: ( 3/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 3, icycle: 1, }
solver: {iscf: 7, nstep: 25, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -16.821791292171 -1.682E+01 1.892E-13 2.468E-05 1.396E-05 1.021E-04
ETOT 2 -16.821791296638 -4.467E-09 5.595E-14 9.655E-06 6.791E-05 3.423E-05
ETOT 3 -16.821791313402 -1.676E-08 2.211E-10 1.100E-06 3.577E-05 7.000E-05
ETOT 4 -16.821791313535 -1.333E-10 1.095E-12 4.953E-07 2.321E-06 6.768E-05
ETOT 5 -16.821791313541 -5.748E-12 3.430E-14 3.468E-07 1.279E-07 6.758E-05
At SCF step 5, forces are converged :
for the second time, max diff in force= 1.279E-07 < toldff= 1.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.17304125E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.17304125E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.34866156E-04 sigma(2 1)= 2.18209852E-07
--- !ResultsGS
iteration_state: {dtset: 2, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 20.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 20.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 20.0000000, ]
lattice_lengths: [ 20.00000, 20.00000, 20.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 8.0000000E+03
convergence: {deltae: -5.748E-12, res2: 3.468E-07, residm: 3.430E-14, diffor: 1.279E-07, }
etotal : -1.68217913E+01
entropy : 0.00000000E+00
fermie : -2.38812050E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.17304125E-04, 2.18209852E-07, 0.00000000E+00, ]
- [ 2.18209852E-07, 1.17304125E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.34866156E-04, ]
pressure_GPa: -3.6234E+00
xred :
- [ 1.2249E-01, 1.1690E-02, 0.0000E+00, H]
- [ 1.1690E-02, 1.2249E-01, 0.0000E+00, H]
- [ 1.5704E-02, 1.5704E-02, 0.0000E+00, O]
cartesian_forces: # hartree/bohr
- [ -3.30009829E-05, -3.45747850E-05, -0.00000000E+00, ]
- [ -3.45747850E-05, -3.30009829E-05, -0.00000000E+00, ]
- [ 6.75757680E-05, 6.75757680E-05, -0.00000000E+00, ]
force_length_stats: {min: 4.77962408E-05, max: 9.55665675E-05, mean: 6.37196831E-05, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.47354525
2 2.00000 2.47354525
3 2.00000 5.85682624
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
2.44970263848647E+00 2.33801574272424E-01 0.00000000000000E+00
2.33801574272424E-01 2.44970263848647E+00 0.00000000000000E+00
3.14080202766134E-01 3.14080202766134E-01 0.00000000000000E+00
Reduced coordinates (xred)
1.22485131924324E-01 1.16900787136212E-02 0.00000000000000E+00
1.16900787136212E-02 1.22485131924324E-01 0.00000000000000E+00
1.57040101383067E-02 1.57040101383067E-02 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 6.75758E-05 3.90184E-05 (free atoms)
-3.30009829323794E-05 -3.45747850364544E-05 -0.00000000000000E+00
-3.45747850364544E-05 -3.30009829323796E-05 -0.00000000000000E+00
6.75757679688335E-05 6.75757679688335E-05 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
6.60019658647588E-04 6.91495700729087E-04 0.00000000000000E+00
6.91495700729087E-04 6.60019658647593E-04 0.00000000000000E+00
-1.35151535937667E-03 -1.35151535937667E-03 -0.00000000000000E+00
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 4.68415E-07 3.08680E-07 (free atoms)
-4.40761608354106E-07 -1.22850151023840E-07 0.00000000000000E+00
-1.22850151023840E-07 -4.40761608354106E-07 0.00000000000000E+00
4.68414912569804E-07 4.68414912569804E-07 0.00000000000000E+00
Kinetic energy of ions (ekin) [Ha]= 6.78386880191865E-09
Total energy (etotal) [Ha]= -1.68217913135410E+01
Difference of energy with previous step (new-old):
Absolute (Ha)= 5.80926E-07
Relative = 3.45341E-08
--- Iteration: ( 4/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 4, icycle: 1, }
solver: {iscf: 7, nstep: 25, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -16.821791115959 -1.682E+01 2.014E-13 1.925E-05 1.396E-05 5.774E-05
ETOT 2 -16.821791119256 -3.298E-09 4.608E-14 8.858E-06 6.246E-05 2.166E-05
ETOT 3 -16.821791133890 -1.463E-08 1.897E-10 6.253E-07 3.322E-05 2.850E-05
ETOT 4 -16.821791133988 -9.787E-11 9.187E-13 2.600E-07 2.051E-06 2.645E-05
ETOT 5 -16.821791133994 -6.445E-12 1.579E-14 1.885E-07 6.256E-08 2.641E-05
At SCF step 5, forces are converged :
for the second time, max diff in force= 6.256E-08 < toldff= 1.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.17300973E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.17300973E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.34866653E-04 sigma(2 1)= 2.17430011E-07
--- !ResultsGS
iteration_state: {dtset: 2, itime: 4, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 20.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 20.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 20.0000000, ]
lattice_lengths: [ 20.00000, 20.00000, 20.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 8.0000000E+03
convergence: {deltae: -6.445E-12, res2: 1.885E-07, residm: 1.579E-14, diffor: 6.256E-08, }
etotal : -1.68217911E+01
entropy : 0.00000000E+00
fermie : -2.38812442E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.17300973E-04, 2.17430011E-07, 0.00000000E+00, ]
- [ 2.17430011E-07, 1.17300973E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.34866653E-04, ]
pressure_GPa: -3.6234E+00
xred :
- [ 1.2248E-01, 1.1687E-02, 0.0000E+00, H]
- [ 1.1687E-02, 1.2248E-01, 0.0000E+00, H]
- [ 1.5707E-02, 1.5707E-02, 0.0000E+00, O]
cartesian_forces: # hartree/bohr
- [ -6.53714357E-06, -1.98747275E-05, -0.00000000E+00, ]
- [ -1.98747275E-05, -6.53714357E-06, -0.00000000E+00, ]
- [ 2.64118711E-05, 2.64118711E-05, -0.00000000E+00, ]
force_length_stats: {min: 2.09222140E-05, max: 3.73520263E-05, mean: 2.63988181E-05, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.47369818
2 2.00000 2.47369818
3 2.00000 5.85689093
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
2.44964666324572E+00 2.33738085278530E-01 0.00000000000000E+00
2.33738085278530E-01 2.44964666324572E+00 0.00000000000000E+00
3.14148428633691E-01 3.14148428633691E-01 0.00000000000000E+00
Reduced coordinates (xred)
1.22482333162286E-01 1.16869042639265E-02 0.00000000000000E+00
1.16869042639265E-02 1.22482333162286E-01 0.00000000000000E+00
1.57074214316846E-02 1.57074214316846E-02 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.64119E-05 1.58838E-05 (free atoms)
-6.53714356599008E-06 -1.98747275226418E-05 -0.00000000000000E+00
-1.98747275226418E-05 -6.53714356599008E-06 -0.00000000000000E+00
2.64118710886318E-05 2.64118710886318E-05 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
1.30742871319802E-04 3.97494550452835E-04 0.00000000000000E+00
3.97494550452835E-04 1.30742871319802E-04 0.00000000000000E+00
-5.28237421772637E-04 -5.28237421772637E-04 -0.00000000000000E+00
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 9.15244E-07 6.50148E-07 (free atoms)
-9.15243670032184E-07 -7.96742393630868E-07 -0.00000000000000E+00
-7.96742393630868E-07 -9.15243670032184E-07 -0.00000000000000E+00
6.55476088928779E-07 6.55476088928779E-07 -0.00000000000000E+00
Kinetic energy of ions (ekin) [Ha]= 1.52362223600640E-08
Total energy (etotal) [Ha]= -1.68217911339943E+01
Difference of energy with previous step (new-old):
Absolute (Ha)= 1.79547E-07
Relative = 1.06735E-08
--- Iteration: ( 5/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 5, icycle: 1, }
solver: {iscf: 7, nstep: 25, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -16.821791204327 -1.682E+01 6.952E-14 1.223E-05 1.267E-05 2.035E-05
ETOT 2 -16.821791206304 -1.977E-09 3.083E-14 6.369E-06 5.132E-05 3.524E-05
ETOT 3 -16.821791216389 -1.009E-08 1.302E-10 3.074E-07 2.759E-05 1.020E-05
ETOT 4 -16.821791216458 -6.893E-11 7.120E-13 1.100E-07 1.766E-06 1.181E-05
ETOT 5 -16.821791216461 -2.466E-12 6.263E-15 8.093E-08 2.081E-08 1.183E-05
At SCF step 5, forces are converged :
for the second time, max diff in force= 2.081E-08 < toldff= 1.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.17298982E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.17298982E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.34867026E-04 sigma(2 1)= 2.16622027E-07
--- !ResultsGS
iteration_state: {dtset: 2, itime: 5, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 20.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 20.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 20.0000000, ]
lattice_lengths: [ 20.00000, 20.00000, 20.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 8.0000000E+03
convergence: {deltae: -2.466E-12, res2: 8.093E-08, residm: 6.263E-15, diffor: 2.081E-08, }
etotal : -1.68217912E+01
entropy : 0.00000000E+00
fermie : -2.38812124E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.17298982E-04, 2.16622027E-07, 0.00000000E+00, ]
- [ 2.16622027E-07, 1.17298982E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.34867026E-04, ]
pressure_GPa: -3.6233E+00
xred :
- [ 1.2248E-01, 1.1685E-02, 0.0000E+00, H]
- [ 1.1685E-02, 1.2248E-01, 0.0000E+00, H]
- [ 1.5711E-02, 1.5711E-02, 0.0000E+00, O]
cartesian_forces: # hartree/bohr
- [ 1.18340318E-05, -6.68091224E-06, -0.00000000E+00, ]
- [ -6.68091224E-06, 1.18340318E-05, -0.00000000E+00, ]
- [ -5.15311960E-06, -5.15311960E-06, -0.00000000E+00, ]
force_length_stats: {min: 7.28761162E-06, max: 1.35896614E-05, mean: 1.14889782E-05, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.47384418
2 2.00000 2.47384418
3 2.00000 5.85690942
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
2.44963753139252E+00 2.33702604468495E-01 0.00000000000000E+00
2.33702604468495E-01 2.44963753139252E+00 0.00000000000000E+00
3.14214606421980E-01 3.14214606421980E-01 0.00000000000000E+00
Reduced coordinates (xred)
1.22481876569626E-01 1.16851302234247E-02 0.00000000000000E+00
1.16851302234247E-02 1.22481876569626E-01 0.00000000000000E+00
1.57107303210990E-02 1.57107303210990E-02 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.18340E-05 6.85133E-06 (free atoms)
1.18340318392659E-05 -6.68091224091259E-06 -0.00000000000000E+00
-6.68091224091259E-06 1.18340318392659E-05 -0.00000000000000E+00
-5.15311959835307E-06 -5.15311959835307E-06 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-2.36680636785318E-04 1.33618244818252E-04 -0.00000000000000E+00
1.33618244818252E-04 -2.36680636785318E-04 -0.00000000000000E+00
1.03062391967061E-04 1.03062391967061E-04 0.00000000000000E+00
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 6.94787E-07 4.31926E-07 (free atoms)
-3.16782936084818E-07 -5.06400210945076E-07 -0.00000000000000E+00
-5.06400210945076E-07 -3.16782936084818E-07 -0.00000000000000E+00
6.94786712087929E-07 6.94786712087929E-07 -0.00000000000000E+00
Kinetic energy of ions (ekin) [Ha]= 1.47343950459571E-08
Total energy (etotal) [Ha]= -1.68217912164608E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-8.24666E-08
Relative =-4.90237E-09
--- Iteration: ( 6/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 6, icycle: 1, }
solver: {iscf: 7, nstep: 25, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -16.821791468094 -1.682E+01 3.208E-14 5.015E-06 1.000E-05 8.465E-06
ETOT 2 -16.821791468849 -7.546E-10 1.376E-14 2.908E-06 3.356E-05 4.202E-05
ETOT 3 -16.821791473238 -4.389E-09 5.840E-11 1.098E-07 1.851E-05 2.351E-05
ETOT 4 -16.821791473280 -4.186E-11 4.866E-13 2.621E-08 1.495E-06 2.501E-05
ETOT 5 -16.821791473281 -1.418E-12 1.891E-15 1.887E-08 2.211E-08 2.499E-05
At SCF step 5, forces are converged :
for the second time, max diff in force= 2.211E-08 < toldff= 1.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.17298134E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.17298134E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.34867261E-04 sigma(2 1)= 2.15914673E-07
--- !ResultsGS
iteration_state: {dtset: 2, itime: 6, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 20.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 20.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 20.0000000, ]
lattice_lengths: [ 20.00000, 20.00000, 20.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 8.0000000E+03
convergence: {deltae: -1.418E-12, res2: 1.887E-08, residm: 1.891E-15, diffor: 2.211E-08, }
etotal : -1.68217915E+01
entropy : 0.00000000E+00
fermie : -2.38811198E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.17298134E-04, 2.15914673E-07, 0.00000000E+00, ]
- [ 2.15914673E-07, 1.17298134E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.34867261E-04, ]
pressure_GPa: -3.6233E+00
xred :
- [ 1.2248E-01, 1.1685E-02, 0.0000E+00, H]
- [ 1.1685E-02, 1.2248E-01, 0.0000E+00, H]
- [ 1.5713E-02, 1.5713E-02, 0.0000E+00, O]
cartesian_forces: # hartree/bohr
- [ 2.15846433E-05, 3.40124426E-06, -0.00000000E+00, ]
- [ 3.40124426E-06, 2.15846433E-05, -0.00000000E+00, ]
- [ -2.49858876E-05, -2.49858876E-05, -0.00000000E+00, ]
force_length_stats: {min: 2.18509791E-05, max: 3.53353811E-05, mean: 2.63457798E-05, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.47396226
2 2.00000 2.47396226
3 2.00000 5.85689208
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
2.44966308757313E+00 2.33692186103418E-01 0.00000000000000E+00
2.33692186103418E-01 2.44966308757313E+00 0.00000000000000E+00
3.14268919776694E-01 3.14268919776694E-01 0.00000000000000E+00
Reduced coordinates (xred)
1.22483154378656E-01 1.16846093051709E-02 0.00000000000000E+00
1.16846093051709E-02 1.22483154378656E-01 0.00000000000000E+00
1.57134459888347E-02 1.57134459888347E-02 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.49859E-05 1.56472E-05 (free atoms)
2.15846433160507E-05 3.40124426367926E-06 -0.00000000000000E+00
3.40124426367926E-06 2.15846433160502E-05 -0.00000000000000E+00
-2.49858875797295E-05 -2.49858875797297E-05 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-4.31692866321013E-04 -6.80248852735852E-05 -0.00000000000000E+00
-6.80248852735852E-05 -4.31692866321005E-04 -0.00000000000000E+00
4.99717751594590E-04 4.99717751594594E-04 0.00000000000000E+00
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 6.14618E-07 3.13488E-07 (free atoms)
1.09561502262243E-07 -2.29078758129608E-07 -0.00000000000000E+00
-2.29078758129608E-07 1.09561502262243E-07 -0.00000000000000E+00
6.14618481794109E-07 6.14618481794109E-07 -0.00000000000000E+00
Kinetic energy of ions (ekin) [Ha]= 1.11357708646931E-08
Total energy (etotal) [Ha]= -1.68217914732812E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-2.56820E-07
Relative =-1.52671E-08
--- Iteration: ( 7/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 7, icycle: 1, }
solver: {iscf: 7, nstep: 25, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -16.821791801313 -1.682E+01 4.329E-14 1.249E-06 6.699E-06 2.617E-05
ETOT 2 -16.821791801475 -1.622E-10 4.067E-15 8.258E-07 1.682E-05 4.299E-05
ETOT 3 -16.821791802609 -1.134E-09 1.693E-11 3.371E-08 9.999E-06 3.299E-05
ETOT 4 -16.821791802636 -2.744E-11 3.502E-13 3.148E-09 1.324E-06 3.432E-05
At SCF step 4, forces are converged :
for the second time, max diff in force= 1.324E-06 < toldff= 1.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.17298118E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.17298118E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.34867402E-04 sigma(2 1)= 2.15406597E-07
--- !ResultsGS
iteration_state: {dtset: 2, itime: 7, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 20.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 20.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 20.0000000, ]
lattice_lengths: [ 20.00000, 20.00000, 20.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 8.0000000E+03
convergence: {deltae: -2.744E-11, res2: 3.148E-09, residm: 3.502E-13, diffor: 1.324E-06, }
etotal : -1.68217918E+01
entropy : 0.00000000E+00
fermie : -2.38810189E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.17298118E-04, 2.15406597E-07, 0.00000000E+00, ]
- [ 2.15406597E-07, 1.17298118E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.34867402E-04, ]
pressure_GPa: -3.6233E+00
xred :
- [ 1.2249E-01, 1.1685E-02, 0.0000E+00, H]
- [ 1.1685E-02, 1.2249E-01, 0.0000E+00, H]
- [ 1.5715E-02, 1.5715E-02, 0.0000E+00, O]
cartesian_forces: # hartree/bohr
- [ 2.45029734E-05, 9.81429949E-06, -0.00000000E+00, ]
- [ 9.81429949E-06, 2.45029734E-05, -0.00000000E+00, ]
- [ -3.43172729E-05, -3.43172729E-05, -0.00000000E+00, ]
force_length_stats: {min: 2.63953818E-05, max: 4.85319528E-05, mean: 3.37742388E-05, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.47404414
2 2.00000 2.47404414
3 2.00000 5.85685570
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
2.44970566524614E+00 2.33700515204041E-01 0.00000000000000E+00
2.33700515204041E-01 2.44970566524614E+00 0.00000000000000E+00
3.14307099930458E-01 3.14307099930458E-01 0.00000000000000E+00
Reduced coordinates (xred)
1.22485283262307E-01 1.16850257602020E-02 0.00000000000000E+00
1.16850257602020E-02 1.22485283262307E-01 0.00000000000000E+00
1.57153549965229E-02 1.57153549965229E-02 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.43173E-05 2.04091E-05 (free atoms)
2.45029734383545E-05 9.81429948734955E-06 -0.00000000000000E+00
9.81429948734955E-06 2.45029734383545E-05 -0.00000000000000E+00
-3.43172729257036E-05 -3.43172729257036E-05 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-4.90059468767090E-04 -1.96285989746991E-04 -0.00000000000000E+00
-1.96285989746991E-04 -4.90059468767090E-04 -0.00000000000000E+00
6.86345458514072E-04 6.86345458514072E-04 0.00000000000000E+00
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 4.66084E-07 2.80075E-07 (free atoms)
3.68435687600587E-07 -3.01909857402637E-09 -0.00000000000000E+00
-3.01909857402637E-09 3.68435687600587E-07 -0.00000000000000E+00
4.66084456414112E-07 4.66084456414112E-07 -0.00000000000000E+00
Kinetic energy of ions (ekin) [Ha]= 6.58510634672698E-09
Total energy (etotal) [Ha]= -1.68217918026363E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-3.29355E-07
Relative =-1.95791E-08
--- Iteration: ( 8/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 8, icycle: 1, }
solver: {iscf: 7, nstep: 25, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -16.821792131720 -1.682E+01 1.553E-14 1.255E-07 3.897E-06 3.388E-05
ETOT 2 -16.821792131737 -1.736E-11 4.296E-16 6.680E-08 3.469E-06 3.701E-05
ETOT 3 -16.821792131770 -3.261E-11 1.528E-12 1.484E-08 3.071E-06 3.394E-05
At SCF step 3, forces are converged :
for the second time, max diff in force= 3.071E-06 < toldff= 1.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.17297937E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.17297937E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.34866499E-04 sigma(2 1)= 2.15151101E-07
--- !ResultsGS
iteration_state: {dtset: 2, itime: 8, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 20.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 20.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 20.0000000, ]
lattice_lengths: [ 20.00000, 20.00000, 20.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 8.0000000E+03
convergence: {deltae: -3.261E-11, res2: 1.484E-08, residm: 1.528E-12, diffor: 3.071E-06, }
etotal : -1.68217921E+01
entropy : 0.00000000E+00
fermie : -2.38810169E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.17297937E-04, 2.15151101E-07, 0.00000000E+00, ]
- [ 2.15151101E-07, 1.17297937E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.34866499E-04, ]
pressure_GPa: -3.6233E+00
xred :
- [ 1.2249E-01, 1.1686E-02, 0.0000E+00, H]
- [ 1.1686E-02, 1.2249E-01, 0.0000E+00, H]
- [ 1.5716E-02, 1.5716E-02, 0.0000E+00, O]
cartesian_forces: # hartree/bohr
- [ 2.13030207E-05, 1.26345310E-05, -0.00000000E+00, ]
- [ 1.26345310E-05, 2.13030207E-05, -0.00000000E+00, ]
- [ -3.39375517E-05, -3.39375517E-05, -0.00000000E+00, ]
force_length_stats: {min: 2.47679241E-05, max: 4.79949458E-05, mean: 3.25102647E-05, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.47408960
2 2.00000 2.47408960
3 2.00000 5.85681961
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
2.44975292650358E+00 2.33720492000078E-01 0.00000000000000E+00
2.33720492000078E-01 2.44975292650358E+00 0.00000000000000E+00
3.14328679671371E-01 3.14328679671371E-01 0.00000000000000E+00
Reduced coordinates (xred)
1.22487646325179E-01 1.16860246000039E-02 0.00000000000000E+00
1.16860246000039E-02 1.22487646325179E-01 0.00000000000000E+00
1.57164339835686E-02 1.57164339835686E-02 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.39376E-05 1.98058E-05 (free atoms)
2.13030206952008E-05 1.26345309630169E-05 -0.00000000000000E+00
1.26345309630169E-05 2.13030206952004E-05 -0.00000000000000E+00
-3.39375516582177E-05 -3.39375516582177E-05 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-4.26060413904017E-04 -2.52690619260338E-04 -0.00000000000000E+00
-2.52690619260338E-04 -4.26060413904008E-04 -0.00000000000000E+00
6.78751033164355E-04 6.78751033164355E-04 0.00000000000000E+00
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 4.75243E-07 2.73623E-07 (free atoms)
4.75243233662417E-07 1.52736105674073E-07 -0.00000000000000E+00
1.52736105674073E-07 4.75243233662417E-07 -0.00000000000000E+00
2.96190797797831E-07 2.96190797797831E-07 -0.00000000000000E+00
Kinetic energy of ions (ekin) [Ha]= 3.01646875203391E-09
Total energy (etotal) [Ha]= -1.68217921317697E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-3.29133E-07
Relative =-1.95659E-08
--- Iteration: ( 9/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 9, icycle: 1, }
solver: {iscf: 7, nstep: 25, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -16.821792398511 -1.682E+01 4.535E-15 5.999E-07 2.393E-06 3.633E-05
ETOT 2 -16.821792398635 -1.247E-10 6.312E-16 1.718E-07 9.786E-06 2.654E-05
ETOT 3 -16.821792398942 -3.071E-10 4.920E-12 4.982E-08 5.252E-06 3.180E-05
At SCF step 3, forces are converged :
for the second time, max diff in force= 5.252E-06 < toldff= 1.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.17299649E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.17299649E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.34867796E-04 sigma(2 1)= 2.15059699E-07
--- !ResultsGS
iteration_state: {dtset: 2, itime: 9, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 20.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 20.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 20.0000000, ]
lattice_lengths: [ 20.00000, 20.00000, 20.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 8.0000000E+03
convergence: {deltae: -3.071E-10, res2: 4.982E-08, residm: 4.920E-12, diffor: 5.252E-06, }
etotal : -1.68217924E+01
entropy : 0.00000000E+00
fermie : -2.38807250E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.17299649E-04, 2.15059699E-07, 0.00000000E+00, ]
- [ 2.15059699E-07, 1.17299649E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.34867796E-04, ]
pressure_GPa: -3.6234E+00
xred :
- [ 1.2249E-01, 1.1687E-02, 0.0000E+00, H]
- [ 1.1687E-02, 1.2249E-01, 0.0000E+00, H]
- [ 1.5717E-02, 1.5717E-02, 0.0000E+00, O]
cartesian_forces: # hartree/bohr
- [ 1.88004621E-05, 1.29952731E-05, -0.00000000E+00, ]
- [ 1.29952731E-05, 1.88004621E-05, -0.00000000E+00, ]
- [ -3.17957351E-05, -3.17957351E-05, -0.00000000E+00, ]
force_length_stats: {min: 2.28546384E-05, max: 4.49659598E-05, mean: 3.02250789E-05, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.47410478
2 2.00000 2.47410478
3 2.00000 5.85677084
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
2.44979242966491E+00 2.33745184751129E-01 0.00000000000000E+00
2.33745184751129E-01 2.44979242966491E+00 0.00000000000000E+00
3.14336425736642E-01 3.14336425736642E-01 0.00000000000000E+00
Reduced coordinates (xred)
1.22489621483245E-01 1.16872592375565E-02 0.00000000000000E+00
1.16872592375565E-02 1.22489621483245E-01 0.00000000000000E+00
1.57168212868321E-02 1.57168212868321E-02 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.17957E-05 1.84590E-05 (free atoms)
1.88004620522207E-05 1.29952730755199E-05 -0.00000000000000E+00
1.29952730755201E-05 1.88004620522209E-05 -0.00000000000000E+00
-3.17957351277411E-05 -3.17957351277411E-05 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-3.76009241044415E-04 -2.59905461510398E-04 -0.00000000000000E+00
-2.59905461510402E-04 -3.76009241044419E-04 -0.00000000000000E+00
6.35914702554821E-04 6.35914702554821E-04 0.00000000000000E+00
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 4.55527E-07 2.50521E-07 (free atoms)
4.55526730056554E-07 2.35462484272278E-07 -0.00000000000000E+00
2.35462484272278E-07 4.55526730056554E-07 -0.00000000000000E+00
1.39553454138057E-07 1.39553454137651E-07 -0.00000000000000E+00
Kinetic energy of ions (ekin) [Ha]= 1.05112482917546E-09
Total energy (etotal) [Ha]= -1.68217923989425E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-2.67173E-07
Relative =-1.58825E-08
--- Iteration: (10/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 10, icycle: 1, }
solver: {iscf: 7, nstep: 25, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -16.821792617355 -1.682E+01 8.375E-15 3.035E-07 6.162E-06 2.563E-05
ETOT 2 -16.821792617418 -6.285E-11 2.845E-16 7.941E-08 6.389E-06 1.925E-05
ETOT 3 -16.821792617555 -1.374E-10 2.415E-12 3.123E-08 3.738E-06 2.298E-05
At SCF step 3, forces are converged :
for the second time, max diff in force= 3.738E-06 < toldff= 1.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.17300544E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.17300544E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.34867605E-04 sigma(2 1)= 2.15098256E-07
--- !ResultsGS
iteration_state: {dtset: 2, itime: 10, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 20.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 20.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 20.0000000, ]
lattice_lengths: [ 20.00000, 20.00000, 20.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 8.0000000E+03
convergence: {deltae: -1.374E-10, res2: 3.123E-08, residm: 2.415E-12, diffor: 3.738E-06, }
etotal : -1.68217926E+01
entropy : 0.00000000E+00
fermie : -2.38807153E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.17300544E-04, 2.15098256E-07, 0.00000000E+00, ]
- [ 2.15098256E-07, 1.17300544E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.34867605E-04, ]
pressure_GPa: -3.6234E+00
xred :
- [ 1.2249E-01, 1.1689E-02, 0.0000E+00, H]
- [ 1.1689E-02, 1.2249E-01, 0.0000E+00, H]
- [ 1.5717E-02, 1.5717E-02, 0.0000E+00, O]
cartesian_forces: # hartree/bohr
- [ 1.17431937E-05, 1.12397882E-05, -0.00000000E+00, ]
- [ 1.12397882E-05, 1.17431937E-05, -0.00000000E+00, ]
- [ -2.29829819E-05, -2.29829819E-05, -0.00000000E+00, ]
force_length_stats: {min: 1.62553202E-05, max: 3.25028446E-05, mean: 2.16711617E-05, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.47409513
2 2.00000 2.47409513
3 2.00000 5.85673477
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
2.44982962116030E+00 2.33770364181110E-01 0.00000000000000E+00
2.33770364181110E-01 2.44982962116030E+00 0.00000000000000E+00
3.14332801673254E-01 3.14332801673253E-01 0.00000000000000E+00
Reduced coordinates (xred)
1.22491481058015E-01 1.16885182090555E-02 0.00000000000000E+00
1.16885182090555E-02 1.22491481058015E-01 0.00000000000000E+00
1.57166400836627E-02 1.57166400836627E-02 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.29830E-05 1.32703E-05 (free atoms)
1.17431937000374E-05 1.12397881575743E-05 -0.00000000000000E+00
1.12397881575743E-05 1.17431937000378E-05 -0.00000000000000E+00
-2.29829818576117E-05 -2.29829818576117E-05 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-2.34863874000748E-04 -2.24795763151485E-04 -0.00000000000000E+00
-2.24795763151485E-04 -2.34863874000756E-04 -0.00000000000000E+00
4.59659637152233E-04 4.59659637152233E-04 0.00000000000000E+00
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 3.93633E-07 2.22396E-07 (free atoms)
3.93632833535529E-07 2.59634956576169E-07 -0.00000000000000E+00
2.59634956576169E-07 3.93632833535529E-07 -0.00000000000000E+00
1.45640770751207E-08 1.45640770747387E-08 -0.00000000000000E+00
Kinetic energy of ions (ekin) [Ha]= 4.14736850584564E-10
Total energy (etotal) [Ha]= -1.68217926175550E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-2.18613E-07
Relative =-1.29958E-08
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 13.750E-13; max= 24.150E-13
reduced coordinates (array xred) for 3 atoms
0.122491481058 0.011688518209 0.000000000000
0.011688518209 0.122491481058 0.000000000000
0.015716640084 0.015716640084 0.000000000000
rms dE/dt= 3.0128E-02; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 -0.037131968937 -0.037121900827 0.000000000000
2 -0.037121900827 -0.037131968937 0.000000000000
3 -0.036437445426 -0.036437445426 0.000000000000
cartesian coordinates (angstrom) at end:
1 1.29639400044671 0.12370594876843 0.00000000000000
2 0.12370594876843 1.29639400044671 0.00000000000000
3 0.16633775455773 0.16633775455773 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 0.00001174319370 0.00001123978816 -0.00000000000000
2 0.00001123978816 0.00001174319370 -0.00000000000000
3 -0.00002298298186 -0.00002298298186 -0.00000000000000
frms,max,avg= 1.3270292E-05 2.2982982E-05 1.845E-03 1.845E-03 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00060385924852 0.00057797309691 -0.00000000000000
2 0.00057797309691 0.00060385924852 -0.00000000000000
3 -0.00118183234543 -0.00118183234543 -0.00000000000000
frms,max,avg= 6.8238578E-04 1.1818323E-03 9.487E-02 9.487E-02 0.000E+00 e/A
length scales= 20.000000000000 20.000000000000 20.000000000000 bohr
= 10.583544171800 10.583544171800 10.583544171800 angstroms
prteigrs : about to open file t88o_DS2_EIG
Fermi (or HOMO) energy (hartree) = -0.23881 Average Vxc (hartree)= -0.02465
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-1.05941 -0.40983 -0.36584 -0.23881 -0.05918
--- !EnergyTerms
iteration_state : {dtset: 2, itime: 10, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 9.24260768602628E+00
hartree : 1.46418347973763E+01
xc : -4.46499170752613E+00
Ewald energy : 1.41185015531728E+00
psp_core : 1.66149645181518E-03
local_psp : -4.02534219960294E+01
non_local_psp : 2.59866695082875E+00
total_energy : -1.68217926175550E+01
total_energy_eV : -4.57744256129604E+02
band_energy : -4.14776527636073E+00
...
rms coord change= 1.0342E-05 atom, delta coord (reduced):
1 -0.000008518942 -0.000011481791 0.000000000000
2 -0.000011481791 -0.000008518942 0.000000000000
3 0.000016640084 0.000016640084 0.000000000000
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.17300544E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.17300544E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.34867605E-04 sigma(2 1)= 2.15098256E-07
-Cartesian components of stress tensor (GPa) [Pressure= -3.6234E+00 GPa]
- sigma(1 1)= 3.45110057E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 3.45110057E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 3.96794126E+00 sigma(2 1)= 6.32840811E-03
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 3, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 6027, }
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 2, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
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)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 20.0000000 0.0000000 0.0000000 G(1)= 0.0500000 0.0000000 0.0000000
R(2)= 0.0000000 20.0000000 0.0000000 G(2)= 0.0000000 0.0500000 0.0000000
R(3)= 0.0000000 0.0000000 20.0000000 G(3)= 0.0000000 0.0000000 0.0500000
Unit cell volume ucvol= 8.0000000E+03 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= 60 60 60
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t88o_DS1_WFK
_setup2: Arith. and geom. avg. npw (full set) are 12053.000 12053.000
================================================================================
=== [ionmov= 2] Broyden-Fletcher-Goldfarb-Shanno method (forces)
================================================================================
--- Iteration: ( 1/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 3, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 25, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -16.821792796928 -1.682E+01 7.414E-16 2.497E-07 1.538E-04 1.538E-04
ETOT 2 -16.821792796973 -4.501E-11 4.738E-16 9.453E-08 7.005E-06 1.608E-04
ETOT 3 -16.821792797137 -1.639E-10 2.154E-12 1.415E-08 3.505E-06 1.573E-04
At SCF step 3, forces are converged :
for the second time, max diff in force= 3.505E-06 < toldff= 1.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.17313653E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.17313653E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.34865629E-04 sigma(2 1)= 2.18714983E-07
--- !ResultsGS
iteration_state: {dtset: 3, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 20.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 20.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 20.0000000, ]
lattice_lengths: [ 20.00000, 20.00000, 20.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 8.0000000E+03
convergence: {deltae: -1.639E-10, res2: 1.415E-08, residm: 2.154E-12, diffor: 3.505E-06, }
etotal : -1.68217928E+01
entropy : 0.00000000E+00
fermie : -2.38801750E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.17313653E-04, 2.18714983E-07, 0.00000000E+00, ]
- [ 2.18714983E-07, 1.17313653E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.34865629E-04, ]
pressure_GPa: -3.6236E+00
xred :
- [ 1.2250E-01, 1.1700E-02, 0.0000E+00, H]
- [ 1.1700E-02, 1.2250E-01, 0.0000E+00, H]
- [ 1.5700E-02, 1.5700E-02, 0.0000E+00, O]
cartesian_forces: # hartree/bohr
- [ -1.00746637E-04, -5.65342855E-05, -0.00000000E+00, ]
- [ -5.65342855E-05, -1.00746637E-04, -0.00000000E+00, ]
- [ 1.57280923E-04, 1.57280923E-04, -0.00000000E+00, ]
force_length_stats: {min: 1.15524934E-04, max: 2.22428814E-04, mean: 1.51159561E-04, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.47413253
2 2.00000 2.47413253
3 2.00000 5.85651731
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
2.45000000000000E+00 2.34000000000000E-01 0.00000000000000E+00
2.34000000000000E-01 2.45000000000000E+00 0.00000000000000E+00
3.14000000000000E-01 3.14000000000000E-01 0.00000000000000E+00
Reduced coordinates (xred)
1.22500000000000E-01 1.17000000000000E-02 0.00000000000000E+00
1.17000000000000E-02 1.22500000000000E-01 0.00000000000000E+00
1.57000000000000E-02 1.57000000000000E-02 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.57281E-04 9.19943E-05 (free atoms)
-1.00746637358536E-04 -5.65342854569073E-05 -0.00000000000000E+00
-5.65342854569073E-05 -1.00746637358536E-04 -0.00000000000000E+00
1.57280922815444E-04 1.57280922815444E-04 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
2.01493274717073E-03 1.13068570913815E-03 0.00000000000000E+00
1.13068570913815E-03 2.01493274717073E-03 0.00000000000000E+00
-3.14561845630887E-03 -3.14561845630887E-03 -0.00000000000000E+00
Total energy (etotal) [Ha]= -1.68217927971372E+01
--- Iteration: ( 2/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 3, itime: 2, icycle: 1, }
solver: {iscf: 7, nstep: 25, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -16.821792758361 -1.682E+01 1.032E-12 9.895E-05 2.549E-05 1.466E-04
ETOT 2 -16.821792774709 -1.635E-08 2.446E-13 4.720E-05 1.442E-04 2.225E-05
ETOT 3 -16.821792852172 -7.746E-08 9.892E-10 2.995E-06 7.610E-05 7.843E-05
ETOT 4 -16.821792852644 -4.715E-10 4.676E-12 1.257E-06 4.425E-06 7.400E-05
ETOT 5 -16.821792852654 -1.063E-11 6.752E-14 9.200E-07 1.234E-07 7.395E-05
At SCF step 5, forces are converged :
for the second time, max diff in force= 1.234E-07 < toldff= 1.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.17305829E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.17305829E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.34865527E-04 sigma(2 1)= 2.17995283E-07
--- !ResultsGS
iteration_state: {dtset: 3, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 20.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 20.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 20.0000000, ]
lattice_lengths: [ 20.00000, 20.00000, 20.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 8.0000000E+03
convergence: {deltae: -1.063E-11, res2: 9.200E-07, residm: 6.752E-14, diffor: 1.234E-07, }
etotal : -1.68217929E+01
entropy : 0.00000000E+00
fermie : -2.38813237E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.17305829E-04, 2.17995283E-07, 0.00000000E+00, ]
- [ 2.17995283E-07, 1.17305829E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.34865527E-04, ]
pressure_GPa: -3.6235E+00
xred :
- [ 1.2249E-01, 1.1697E-02, 0.0000E+00, H]
- [ 1.1697E-02, 1.2249E-01, 0.0000E+00, H]
- [ 1.5708E-02, 1.5708E-02, 0.0000E+00, O]
cartesian_forces: # hartree/bohr
- [ -4.49959269E-05, -2.89503691E-05, -0.00000000E+00, ]
- [ -2.89503691E-05, -4.49959269E-05, -0.00000000E+00, ]
- [ 7.39462960E-05, 7.39462960E-05, -0.00000000E+00, ]
force_length_stats: {min: 5.35047410E-05, max: 1.04575855E-04, mean: 7.05284455E-05, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.47371052
2 2.00000 2.47371052
3 2.00000 5.85665228
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
2.44989925336264E+00 2.33943465714543E-01 0.00000000000000E+00
2.33943465714543E-01 2.44989925336264E+00 0.00000000000000E+00
3.14157280922815E-01 3.14157280922815E-01 0.00000000000000E+00
Reduced coordinates (xred)
1.22494962668132E-01 1.16971732857272E-02 0.00000000000000E+00
1.16971732857272E-02 1.22494962668132E-01 0.00000000000000E+00
1.57078640461408E-02 1.57078640461408E-02 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 7.39463E-05 4.30266E-05 (free atoms)
-4.49959268848162E-05 -2.89503690887353E-05 -0.00000000000000E+00
-2.89503690887351E-05 -4.49959268848160E-05 -0.00000000000000E+00
7.39462959735513E-05 7.39462959735515E-05 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
8.99918537696325E-04 5.79007381774706E-04 0.00000000000000E+00
5.79007381774702E-04 8.99918537696320E-04 0.00000000000000E+00
-1.47892591947103E-03 -1.47892591947103E-03 -0.00000000000000E+00
Total energy (etotal) [Ha]= -1.68217928526543E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-5.55172E-08
Relative =-3.30031E-09
--- Iteration: ( 3/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 3, itime: 3, icycle: 1, }
solver: {iscf: 7, nstep: 25, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -16.821792801129 -1.682E+01 6.146E-13 6.878E-05 2.349E-05 5.923E-05
ETOT 2 -16.821792812461 -1.133E-08 1.727E-13 3.347E-05 1.206E-04 6.133E-05
ETOT 3 -16.821792866936 -5.447E-08 6.973E-10 2.001E-06 6.396E-05 4.299E-06
ETOT 4 -16.821792867279 -3.428E-10 3.529E-12 8.004E-07 3.816E-06 5.150E-06
ETOT 5 -16.821792867288 -9.710E-12 4.545E-14 5.828E-07 9.264E-08 5.242E-06
At SCF step 5, forces are converged :
for the second time, max diff in force= 9.264E-08 < toldff= 1.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.17299650E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.17299650E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.34866349E-04 sigma(2 1)= 2.17268521E-07
--- !ResultsGS
iteration_state: {dtset: 3, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 20.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 20.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 20.0000000, ]
lattice_lengths: [ 20.00000, 20.00000, 20.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 8.0000000E+03
convergence: {deltae: -9.710E-12, res2: 5.828E-07, residm: 4.545E-14, diffor: 9.264E-08, }
etotal : -1.68217929E+01
entropy : 0.00000000E+00
fermie : -2.38814693E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.17299650E-04, 2.17268521E-07, 0.00000000E+00, ]
- [ 2.17268521E-07, 1.17299650E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.34866349E-04, ]
pressure_GPa: -3.6234E+00
xred :
- [ 1.2249E-01, 1.1694E-02, 0.0000E+00, H]
- [ 1.1694E-02, 1.2249E-01, 0.0000E+00, H]
- [ 1.5715E-02, 1.5715E-02, 0.0000E+00, O]
cartesian_forces: # hartree/bohr
- [ 5.24223964E-06, -4.02243186E-06, -0.00000000E+00, ]
- [ -4.02243186E-06, 5.24223964E-06, -0.00000000E+00, ]
- [ -1.21980778E-06, -1.21980778E-06, -0.00000000E+00, ]
force_length_stats: {min: 1.72506870E-06, max: 6.60764970E-06, mean: 4.98012270E-06, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.47402610
2 2.00000 2.47402610
3 2.00000 5.85675631
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
2.44981466735898E+00 2.33889051498467E-01 0.00000000000000E+00
2.33889051498467E-01 2.44981466735898E+00 0.00000000000000E+00
3.14296281142550E-01 3.14296281142550E-01 0.00000000000000E+00
Reduced coordinates (xred)
1.22490733367949E-01 1.16944525749233E-02 0.00000000000000E+00
1.16944525749233E-02 1.22490733367949E-01 0.00000000000000E+00
1.57148140571275E-02 1.57148140571275E-02 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.24224E-06 3.16751E-06 (free atoms)
5.24223964110050E-06 -4.02243186401049E-06 -0.00000000000000E+00
-4.02243186401049E-06 5.24223964110050E-06 -0.00000000000000E+00
-1.21980777708958E-06 -1.21980777708958E-06 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-1.04844792822010E-04 8.04486372802098E-05 -0.00000000000000E+00
8.04486372802098E-05 -1.04844792822010E-04 -0.00000000000000E+00
2.43961555417916E-05 2.43961555417916E-05 0.00000000000000E+00
Total energy (etotal) [Ha]= -1.68217928672882E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.46339E-08
Relative =-8.69938E-10
At Broyd/MD step 3, gradients are converged :
max grad (force/stress) = 5.2422E-06 < tolmxf= 5.0000E-05 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 19.197E-15; max= 45.451E-15
reduced coordinates (array xred) for 3 atoms
0.122490733368 0.011694452575 0.000000000000
0.011694452575 0.122490733368 0.000000000000
0.015714814057 0.015714814057 0.000000000000
rms dE/dt= 3.0185E-02; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 -0.037074092858 -0.036888799428 0.000000000000
2 -0.036888799428 -0.037074092858 0.000000000000
3 -0.036944851910 -0.036944851910 0.000000000000
cartesian coordinates (angstrom) at end:
1 1.29638608723587 0.12376875539172 0.00000000000000
2 0.12376875539172 1.29638608723587 0.00000000000000
3 0.16631842872523 0.16631842872523 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 0.00000524223964 -0.00000402243186 -0.00000000000000
2 -0.00000402243186 0.00000524223964 -0.00000000000000
3 -0.00000121980778 -0.00000121980778 -0.00000000000000
frms,max,avg= 3.1675075E-06 5.2422396E-06 1.848E-03 1.848E-03 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00026956677809 -0.00020684174550 -0.00000000000000
2 -0.00020684174550 0.00026956677809 -0.00000000000000
3 -0.00006272503260 -0.00006272503260 -0.00000000000000
frms,max,avg= 1.6287977E-04 2.6956678E-04 9.505E-02 9.505E-02 0.000E+00 e/A
length scales= 20.000000000000 20.000000000000 20.000000000000 bohr
= 10.583544171800 10.583544171800 10.583544171800 angstroms
prteigrs : about to open file t88o_DS3_EIG
Fermi (or HOMO) energy (hartree) = -0.23881 Average Vxc (hartree)= -0.02465
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-1.05942 -0.40982 -0.36586 -0.23881 -0.05918
--- !EnergyTerms
iteration_state : {dtset: 3, itime: 3, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 9.24261216010451E+00
hartree : 1.46418437515814E+01
xc : -4.46499291384298E+00
Ewald energy : 1.41182805014601E+00
psp_core : 1.66149645181518E-03
local_psp : -4.02534245943792E+01
non_local_psp : 2.59867918265026E+00
total_energy : -1.68217928672882E+01
total_energy_eV : -4.57744262925191E+02
band_energy : -4.14782192261260E+00
...
rms coord change= 8.6423E-06 atom, delta coord (reduced):
1 -0.000009266632 -0.000005547425 0.000000000000
2 -0.000005547425 -0.000009266632 0.000000000000
3 0.000014814057 0.000014814057 0.000000000000
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.17299650E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.17299650E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.34866349E-04 sigma(2 1)= 2.17268521E-07
-Cartesian components of stress tensor (GPa) [Pressure= -3.6234E+00 GPa]
- sigma(1 1)= 3.45107426E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 3.45107426E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 3.96790431E+00 sigma(2 1)= 6.39225950E-03
================================================================================
== DATASET 4 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 4, }
dimensions: {natom: 3, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 6027, }
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 3, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
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)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 20.0000000 0.0000000 0.0000000 G(1)= 0.0500000 0.0000000 0.0000000
R(2)= 0.0000000 20.0000000 0.0000000 G(2)= 0.0000000 0.0500000 0.0000000
R(3)= 0.0000000 0.0000000 20.0000000 G(3)= 0.0000000 0.0000000 0.0500000
Unit cell volume ucvol= 8.0000000E+03 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= 60 60 60
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t88o_DS1_WFK
_setup2: Arith. and geom. avg. npw (full set) are 12053.000 12053.000
================================================================================
=== [ionmov= 3] Broyden-Fletcher-Goldfarb-Shanno method (forces,Tot energy)
================================================================================
--- Iteration: ( 1/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 4, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 25, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -16.821792796928 -1.682E+01 7.414E-16 2.497E-07 1.538E-04 1.538E-04
ETOT 2 -16.821792796973 -4.501E-11 4.738E-16 9.453E-08 7.005E-06 1.608E-04
ETOT 3 -16.821792797137 -1.639E-10 2.154E-12 1.415E-08 3.505E-06 1.573E-04
At SCF step 3, forces are converged :
for the second time, max diff in force= 3.505E-06 < toldff= 1.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.17313653E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.17313653E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.34865629E-04 sigma(2 1)= 2.18714983E-07
--- !ResultsGS
iteration_state: {dtset: 4, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 20.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 20.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 20.0000000, ]
lattice_lengths: [ 20.00000, 20.00000, 20.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 8.0000000E+03
convergence: {deltae: -1.639E-10, res2: 1.415E-08, residm: 2.154E-12, diffor: 3.505E-06, }
etotal : -1.68217928E+01
entropy : 0.00000000E+00
fermie : -2.38801750E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.17313653E-04, 2.18714983E-07, 0.00000000E+00, ]
- [ 2.18714983E-07, 1.17313653E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.34865629E-04, ]
pressure_GPa: -3.6236E+00
xred :
- [ 1.2250E-01, 1.1700E-02, 0.0000E+00, H]
- [ 1.1700E-02, 1.2250E-01, 0.0000E+00, H]
- [ 1.5700E-02, 1.5700E-02, 0.0000E+00, O]
cartesian_forces: # hartree/bohr
- [ -1.00746637E-04, -5.65342855E-05, -0.00000000E+00, ]
- [ -5.65342855E-05, -1.00746637E-04, -0.00000000E+00, ]
- [ 1.57280923E-04, 1.57280923E-04, -0.00000000E+00, ]
force_length_stats: {min: 1.15524934E-04, max: 2.22428814E-04, mean: 1.51159561E-04, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.47413253
2 2.00000 2.47413253
3 2.00000 5.85651731
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
2.45000000000000E+00 2.34000000000000E-01 0.00000000000000E+00
2.34000000000000E-01 2.45000000000000E+00 0.00000000000000E+00
3.14000000000000E-01 3.14000000000000E-01 0.00000000000000E+00
Reduced coordinates (xred)
1.22500000000000E-01 1.17000000000000E-02 0.00000000000000E+00
1.17000000000000E-02 1.22500000000000E-01 0.00000000000000E+00
1.57000000000000E-02 1.57000000000000E-02 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.57281E-04 9.19943E-05 (free atoms)
-1.00746637358536E-04 -5.65342854569073E-05 -0.00000000000000E+00
-5.65342854569073E-05 -1.00746637358536E-04 -0.00000000000000E+00
1.57280922815444E-04 1.57280922815444E-04 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
2.01493274717073E-03 1.13068570913815E-03 0.00000000000000E+00
1.13068570913815E-03 2.01493274717073E-03 0.00000000000000E+00
-3.14561845630887E-03 -3.14561845630887E-03 -0.00000000000000E+00
Total energy (etotal) [Ha]= -1.68217927971372E+01
--- Iteration: ( 2/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 4, itime: 2, icycle: 1, }
solver: {iscf: 7, nstep: 25, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -16.821792758361 -1.682E+01 1.032E-12 9.895E-05 2.549E-05 1.466E-04
ETOT 2 -16.821792774709 -1.635E-08 2.446E-13 4.720E-05 1.442E-04 2.225E-05
ETOT 3 -16.821792852172 -7.746E-08 9.892E-10 2.995E-06 7.610E-05 7.843E-05
ETOT 4 -16.821792852644 -4.715E-10 4.676E-12 1.257E-06 4.425E-06 7.400E-05
ETOT 5 -16.821792852654 -1.063E-11 6.752E-14 9.200E-07 1.234E-07 7.395E-05
At SCF step 5, forces are converged :
for the second time, max diff in force= 1.234E-07 < toldff= 1.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.17305829E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.17305829E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.34865527E-04 sigma(2 1)= 2.17995283E-07
--- !ResultsGS
iteration_state: {dtset: 4, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 20.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 20.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 20.0000000, ]
lattice_lengths: [ 20.00000, 20.00000, 20.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 8.0000000E+03
convergence: {deltae: -1.063E-11, res2: 9.200E-07, residm: 6.752E-14, diffor: 1.234E-07, }
etotal : -1.68217929E+01
entropy : 0.00000000E+00
fermie : -2.38813237E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.17305829E-04, 2.17995283E-07, 0.00000000E+00, ]
- [ 2.17995283E-07, 1.17305829E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.34865527E-04, ]
pressure_GPa: -3.6235E+00
xred :
- [ 1.2249E-01, 1.1697E-02, 0.0000E+00, H]
- [ 1.1697E-02, 1.2249E-01, 0.0000E+00, H]
- [ 1.5708E-02, 1.5708E-02, 0.0000E+00, O]
cartesian_forces: # hartree/bohr
- [ -4.49959269E-05, -2.89503691E-05, -0.00000000E+00, ]
- [ -2.89503691E-05, -4.49959269E-05, -0.00000000E+00, ]
- [ 7.39462960E-05, 7.39462960E-05, -0.00000000E+00, ]
force_length_stats: {min: 5.35047410E-05, max: 1.04575855E-04, mean: 7.05284455E-05, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.47371052
2 2.00000 2.47371052
3 2.00000 5.85665228
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
2.44989925336264E+00 2.33943465714543E-01 0.00000000000000E+00
2.33943465714543E-01 2.44989925336264E+00 0.00000000000000E+00
3.14157280922815E-01 3.14157280922815E-01 0.00000000000000E+00
Reduced coordinates (xred)
1.22494962668132E-01 1.16971732857272E-02 0.00000000000000E+00
1.16971732857272E-02 1.22494962668132E-01 0.00000000000000E+00
1.57078640461408E-02 1.57078640461408E-02 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 7.39463E-05 4.30266E-05 (free atoms)
-4.49959268848162E-05 -2.89503690887353E-05 -0.00000000000000E+00
-2.89503690887351E-05 -4.49959268848160E-05 -0.00000000000000E+00
7.39462959735513E-05 7.39462959735515E-05 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
8.99918537696325E-04 5.79007381774706E-04 0.00000000000000E+00
5.79007381774702E-04 8.99918537696320E-04 0.00000000000000E+00
-1.47892591947103E-03 -1.47892591947103E-03 -0.00000000000000E+00
Total energy (etotal) [Ha]= -1.68217928526543E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-5.55172E-08
Relative =-3.30031E-09
--- Iteration: ( 3/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 4, itime: 3, icycle: 1, }
solver: {iscf: 7, nstep: 25, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -16.821792783708 -1.682E+01 7.850E-13 8.656E-05 2.614E-05 5.804E-05
ETOT 2 -16.821792797978 -1.427E-08 2.168E-13 4.204E-05 1.352E-04 7.717E-05
ETOT 3 -16.821792866455 -6.848E-08 8.765E-10 2.527E-06 7.169E-05 6.952E-06
ETOT 4 -16.821792866889 -4.340E-10 4.408E-12 1.016E-06 4.269E-06 1.084E-05
ETOT 5 -16.821792866899 -9.557E-12 5.737E-14 7.399E-07 1.050E-07 1.095E-05
At SCF step 5, forces are converged :
for the second time, max diff in force= 1.050E-07 < toldff= 1.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.17298869E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.17298869E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.34866356E-04 sigma(2 1)= 2.17188276E-07
--- !ResultsGS
iteration_state: {dtset: 4, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 20.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 20.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 20.0000000, ]
lattice_lengths: [ 20.00000, 20.00000, 20.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 8.0000000E+03
convergence: {deltae: -9.557E-12, res2: 7.399E-07, residm: 5.737E-14, diffor: 1.050E-07, }
etotal : -1.68217929E+01
entropy : 0.00000000E+00
fermie : -2.38815747E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.17298869E-04, 2.17188276E-07, 0.00000000E+00, ]
- [ 2.17188276E-07, 1.17298869E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.34866356E-04, ]
pressure_GPa: -3.6233E+00
xred :
- [ 1.2249E-01, 1.1694E-02, 0.0000E+00, H]
- [ 1.1694E-02, 1.2249E-01, 0.0000E+00, H]
- [ 1.5716E-02, 1.5716E-02, 0.0000E+00, O]
cartesian_forces: # hartree/bohr
- [ 1.09496041E-05, -1.16355712E-06, -0.00000000E+00, ]
- [ -1.16355712E-06, 1.09496041E-05, -0.00000000E+00, ]
- [ -9.78604700E-06, -9.78604700E-06, -0.00000000E+00, ]
force_length_stats: {min: 1.10112531E-05, max: 1.38395604E-05, mean: 1.19540222E-05, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.47406283
2 2.00000 2.47406283
3 2.00000 5.85676975
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
2.44980456806544E+00 2.33883005604562E-01 0.00000000000000E+00
2.33883005604562E-01 2.44980456806544E+00 0.00000000000000E+00
3.14312426329995E-01 3.14312426329995E-01 0.00000000000000E+00
Reduced coordinates (xred)
1.22490228403272E-01 1.16941502802281E-02 0.00000000000000E+00
1.16941502802281E-02 1.22490228403272E-01 0.00000000000000E+00
1.57156213164997E-02 1.57156213164997E-02 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.09496E-05 6.94445E-06 (free atoms)
1.09496041216257E-05 -1.16355712019567E-06 -0.00000000000000E+00
-1.16355712019567E-06 1.09496041216257E-05 -0.00000000000000E+00
-9.78604700143022E-06 -9.78604700143022E-06 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-2.18992082432513E-04 2.32711424039134E-05 -0.00000000000000E+00
2.32711424039134E-05 -2.18992082432513E-04 -0.00000000000000E+00
1.95720940028604E-04 1.95720940028604E-04 0.00000000000000E+00
Total energy (etotal) [Ha]= -1.68217928668988E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.42444E-08
Relative =-8.46784E-10
At Broyd/MD step 3, gradients are converged :
max grad (force/stress) = 1.0950E-05 < tolmxf= 5.0000E-05 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 24.064E-15; max= 57.370E-15
reduced coordinates (array xred) for 3 atoms
0.122490228403 0.011694150280 0.000000000000
0.011694150280 0.122490228403 0.000000000000
0.015715621316 0.015715621316 0.000000000000
rms dE/dt= 3.0157E-02; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 -0.037153233905 -0.036910970680 0.000000000000
2 -0.036910970680 -0.037153233905 0.000000000000
3 -0.036738520882 -0.036738520882 0.000000000000
cartesian coordinates (angstrom) at end:
1 1.29638074291990 0.12376555604246 0.00000000000000
2 0.12376555604246 1.29638074291990 0.00000000000000
3 0.16632697239046 0.16632697239046 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 0.00001094960412 -0.00000116355712 -0.00000000000000
2 -0.00000116355712 0.00001094960412 -0.00000000000000
3 -0.00000978604700 -0.00000978604700 -0.00000000000000
frms,max,avg= 6.9444528E-06 1.0949604E-05 1.847E-03 1.847E-03 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00056305123507 -0.00005983250776 -0.00000000000000
2 -0.00005983250776 0.00056305123507 -0.00000000000000
3 -0.00050321872731 -0.00050321872731 -0.00000000000000
frms,max,avg= 3.5709809E-04 5.6305124E-04 9.496E-02 9.496E-02 0.000E+00 e/A
length scales= 20.000000000000 20.000000000000 20.000000000000 bohr
= 10.583544171800 10.583544171800 10.583544171800 angstroms
prteigrs : about to open file t88o_DS4_EIG
Fermi (or HOMO) energy (hartree) = -0.23882 Average Vxc (hartree)= -0.02465
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-1.05942 -0.40982 -0.36586 -0.23882 -0.05918
--- !EnergyTerms
iteration_state : {dtset: 4, itime: 3, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 9.24264340147408E+00
hartree : 1.46419035619961E+01
xc : -4.46500240146212E+00
Ewald energy : 1.41189498891291E+00
psp_core : 1.66149645181518E-03
local_psp : -4.02535661626621E+01
non_local_psp : 2.59867224839058E+00
total_energy : -1.68217928668988E+01
total_energy_eV : -4.57744262914592E+02
band_energy : -4.14783999834513E+00
...
rms coord change= 9.1132E-06 atom, delta coord (reduced):
1 -0.000009771597 -0.000005849720 0.000000000000
2 -0.000005849720 -0.000009771597 0.000000000000
3 0.000015621316 0.000015621316 0.000000000000
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.17298869E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.17298869E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.34866356E-04 sigma(2 1)= 2.17188276E-07
-Cartesian components of stress tensor (GPa) [Pressure= -3.6233E+00 GPa]
- sigma(1 1)= 3.45105130E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 3.45105130E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 3.96790451E+00 sigma(2 1)= 6.38989861E-03
================================================================================
== DATASET 5 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 5, }
dimensions: {natom: 3, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 6027, }
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 8, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
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)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 20.0000000 0.0000000 0.0000000 G(1)= 0.0500000 0.0000000 0.0000000
R(2)= 0.0000000 20.0000000 0.0000000 G(2)= 0.0000000 0.0500000 0.0000000
R(3)= 0.0000000 0.0000000 20.0000000 G(3)= 0.0000000 0.0000000 0.0500000
Unit cell volume ucvol= 8.0000000E+03 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= 60 60 60
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t88o_DS1_WFK
_setup2: Arith. and geom. avg. npw (full set) are 12053.000 12053.000
================================================================================
=== [ionmov= 8] Verlet algorithm with a nose-hoover thermostat
================================================================================
--- Iteration: ( 1/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 5, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 25, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -16.821792796928 -1.682E+01 7.414E-16 2.497E-07 1.538E-04 1.538E-04
ETOT 2 -16.821792796973 -4.501E-11 4.738E-16 9.453E-08 7.005E-06 1.608E-04
ETOT 3 -16.821792797137 -1.639E-10 2.154E-12 1.415E-08 3.505E-06 1.573E-04
At SCF step 3, forces are converged :
for the second time, max diff in force= 3.505E-06 < toldff= 1.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.17313653E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.17313653E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.34865629E-04 sigma(2 1)= 2.18714983E-07
--- !ResultsGS
iteration_state: {dtset: 5, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 20.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 20.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 20.0000000, ]
lattice_lengths: [ 20.00000, 20.00000, 20.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 8.0000000E+03
convergence: {deltae: -1.639E-10, res2: 1.415E-08, residm: 2.154E-12, diffor: 3.505E-06, }
etotal : -1.68217928E+01
entropy : 0.00000000E+00
fermie : -2.38801750E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.17313653E-04, 2.18714983E-07, 0.00000000E+00, ]
- [ 2.18714983E-07, 1.17313653E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.34865629E-04, ]
pressure_GPa: -3.6236E+00
xred :
- [ 1.2250E-01, 1.1700E-02, 0.0000E+00, H]
- [ 1.1700E-02, 1.2250E-01, 0.0000E+00, H]
- [ 1.5700E-02, 1.5700E-02, 0.0000E+00, O]
cartesian_forces: # hartree/bohr
- [ -1.00746637E-04, -5.65342855E-05, -0.00000000E+00, ]
- [ -5.65342855E-05, -1.00746637E-04, -0.00000000E+00, ]
- [ 1.57280923E-04, 1.57280923E-04, -0.00000000E+00, ]
force_length_stats: {min: 1.15524934E-04, max: 2.22428814E-04, mean: 1.51159561E-04, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.47413253
2 2.00000 2.47413253
3 2.00000 5.85651731
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
2.45000000000000E+00 2.34000000000000E-01 0.00000000000000E+00
2.34000000000000E-01 2.45000000000000E+00 0.00000000000000E+00
3.14000000000000E-01 3.14000000000000E-01 0.00000000000000E+00
Reduced coordinates (xred)
1.22500000000000E-01 1.17000000000000E-02 0.00000000000000E+00
1.17000000000000E-02 1.22500000000000E-01 0.00000000000000E+00
1.57000000000000E-02 1.57000000000000E-02 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.57281E-04 9.19943E-05 (free atoms)
-1.00746637358536E-04 -5.65342854569073E-05 -0.00000000000000E+00
-5.65342854569073E-05 -1.00746637358536E-04 -0.00000000000000E+00
1.57280922815444E-04 1.57280922815444E-04 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
2.01493274717073E-03 1.13068570913815E-03 0.00000000000000E+00
1.13068570913815E-03 2.01493274717073E-03 0.00000000000000E+00
-3.14561845630887E-03 -3.14561845630887E-03 -0.00000000000000E+00
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Kinetic energy of ions (ekin) [Ha]= 0.00000000000000E+00
Total energy (etotal) [Ha]= -1.68217927971372E+01
--- Iteration: ( 2/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 5, itime: 2, icycle: 1, }
solver: {iscf: 7, nstep: 25, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -16.820600576582 -1.682E+01 1.369E-08 1.107E+00 3.379E-04 4.386E-04
ETOT 2 -16.820820851832 -2.203E-04 2.833E-09 4.968E-01 1.570E-02 1.528E-02
ETOT 3 -16.821628554213 -8.077E-04 1.101E-05 4.379E-02 8.253E-03 7.022E-03
ETOT 4 -16.821637402655 -8.848E-06 1.254E-07 1.671E-02 6.256E-04 7.648E-03
ETOT 5 -16.821637531345 -1.287E-07 2.714E-09 1.137E-02 2.360E-05 7.646E-03
ETOT 6 -16.821637855001 -3.237E-07 5.114E-09 3.554E-03 1.309E-04 7.769E-03
ETOT 7 -16.821637864105 -9.105E-09 4.694E-10 1.570E-03 1.841E-05 7.787E-03
ETOT 8 -16.821637864105 7.425E-13 8.600E-11 7.460E-04 2.573E-06 7.785E-03
ETOT 9 -16.821637864452 -3.469E-10 3.140E-11 2.763E-04 2.996E-06 7.787E-03
At SCF step 9, forces are converged :
for the second time, max diff in force= 2.996E-06 < toldff= 1.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.16222424E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.16222424E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.34934144E-04 sigma(2 1)= 7.64876619E-07
--- !ResultsGS
iteration_state: {dtset: 5, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 20.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 20.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 20.0000000, ]
lattice_lengths: [ 20.00000, 20.00000, 20.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 8.0000000E+03
convergence: {deltae: -3.469E-10, res2: 2.763E-04, residm: 3.140E-11, diffor: 2.996E-06, }
etotal : -1.68216379E+01
entropy : 0.00000000E+00
fermie : -2.39518303E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.16222424E-04, 7.64876619E-07, 0.00000000E+00, ]
- [ 7.64876619E-07, 1.16222424E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.34934144E-04, ]
pressure_GPa: -3.6029E+00
xred :
- [ 1.2191E-01, 1.3391E-02, 0.0000E+00, H]
- [ 1.3391E-02, 1.2191E-01, 0.0000E+00, H]
- [ 1.6629E-02, 1.6629E-02, 0.0000E+00, O]
cartesian_forces: # hartree/bohr
- [ 7.58367440E-03, 2.02885517E-04, -0.00000000E+00, ]
- [ 2.02885517E-04, 7.58367440E-03, -0.00000000E+00, ]
- [ -7.78655992E-03, -7.78655992E-03, -0.00000000E+00, ]
force_length_stats: {min: 7.58638781E-03, max: 1.10118586E-02, mean: 8.72821142E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.50895501
2 2.00000 2.50895501
3 2.00000 5.87151502
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
2.43813505831639E+00 2.67814593290245E-01 0.00000000000000E+00
2.67814593290245E-01 2.43813505831639E+00 0.00000000000000E+00
3.32584858651885E-01 3.32584858651885E-01 0.00000000000000E+00
Reduced coordinates (xred)
1.21906752915819E-01 1.33907296645122E-02 0.00000000000000E+00
1.33907296645122E-02 1.21906752915819E-01 0.00000000000000E+00
1.66292429325943E-02 1.66292429325943E-02 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 7.78656E-03 5.12475E-03 (free atoms)
7.58367440239914E-03 2.02885517353477E-04 -0.00000000000000E+00
2.02885517353477E-04 7.58367440239914E-03 -0.00000000000000E+00
-7.78655991975262E-03 -7.78655991975262E-03 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-1.51673488047983E-01 -4.05771034706954E-03 -0.00000000000000E+00
-4.05771034706955E-03 -1.51673488047983E-01 -0.00000000000000E+00
1.55731198395052E-01 1.55731198395052E-01 0.00000000000000E+00
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 1.13468E-03 5.90138E-04 (free atoms)
6.77691898770545E-04 1.13468176378365E-03 8.82850855327096E-05
-4.61466972998584E-04 -9.20473900235246E-04 -4.65950502933101E-04
2.82131592964279E-04 9.01047754047686E-05 1.21458872848025E-04
Kinetic energy of ions (ekin) [Ha]= 4.27961235431931E-03
Total energy (etotal) [Ha]= -1.68216378644516E+01
Difference of energy with previous step (new-old):
Absolute (Ha)= 1.54933E-04
Relative = 9.21028E-06
--- Iteration: ( 3/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 5, itime: 3, icycle: 1, }
solver: {iscf: 7, nstep: 25, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -16.819786418301 -1.682E+01 1.252E-08 1.124E+00 5.734E-04 7.213E-03
ETOT 2 -16.820051217702 -2.648E-04 2.357E-09 4.688E-01 1.611E-02 2.332E-02
ETOT 3 -16.820825237036 -7.740E-04 1.092E-05 4.479E-02 8.317E-03 1.501E-02
ETOT 4 -16.820833989777 -8.753E-06 1.265E-07 1.725E-02 6.326E-04 1.564E-02
ETOT 5 -16.820834134457 -1.447E-07 2.839E-09 1.161E-02 2.585E-05 1.564E-02
ETOT 6 -16.820834461883 -3.274E-07 5.230E-09 3.665E-03 1.347E-04 1.577E-02
ETOT 7 -16.820834471157 -9.275E-09 5.001E-10 1.618E-03 1.825E-05 1.579E-02
ETOT 8 -16.820834471115 4.251E-11 9.694E-11 7.662E-04 2.567E-06 1.578E-02
ETOT 9 -16.820834471516 -4.009E-10 3.519E-11 2.851E-04 3.548E-06 1.579E-02
At SCF step 9, forces are converged :
for the second time, max diff in force= 3.548E-06 < toldff= 1.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.15291193E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.15291193E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.35010315E-04 sigma(2 1)= 1.31215530E-06
--- !ResultsGS
iteration_state: {dtset: 5, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 20.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 20.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 20.0000000, ]
lattice_lengths: [ 20.00000, 20.00000, 20.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 8.0000000E+03
convergence: {deltae: -4.009E-10, res2: 2.851E-04, residm: 3.519E-11, diffor: 3.548E-06, }
etotal : -1.68208345E+01
entropy : 0.00000000E+00
fermie : -2.40175098E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.15291193E-04, 1.31215530E-06, 0.00000000E+00, ]
- [ 1.31215530E-06, 1.15291193E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.35010315E-04, ]
pressure_GPa: -3.5854E+00
xred :
- [ 1.2129E-01, 1.5066E-02, 0.0000E+00, H]
- [ 1.5066E-02, 1.2129E-01, 0.0000E+00, H]
- [ 1.7561E-02, 1.7561E-02, 0.0000E+00, O]
cartesian_forces: # hartree/bohr
- [ 1.54571996E-02, 3.29086537E-04, -0.00000000E+00, ]
- [ 3.29086537E-04, 1.54571996E-02, -0.00000000E+00, ]
- [ -1.57862861E-02, -1.57862861E-02, -0.00000000E+00, ]
force_length_stats: {min: 1.54607024E-02, max: 2.23251800E-02, mean: 1.77488616E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.57502334
2 2.00000 2.57502334
3 2.00000 5.90510705
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
2.42572179985353E+00 3.01321479078507E-01 0.00000000000000E+00
3.01321479078507E-01 2.42572179985353E+00 0.00000000000000E+00
3.51223636836905E-01 3.51223636836905E-01 0.00000000000000E+00
Reduced coordinates (xred)
1.21286089992677E-01 1.50660739539253E-02 0.00000000000000E+00
1.50660739539253E-02 1.21286089992677E-01 0.00000000000000E+00
1.75611818418452E-02 1.75611818418452E-02 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.57863E-02 1.04162E-02 (free atoms)
1.54571996015538E-02 3.29086537308948E-04 -0.00000000000000E+00
3.29086537308950E-04 1.54571996015538E-02 -0.00000000000000E+00
-1.57862861388627E-02 -1.57862861388627E-02 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-3.09143992031075E-01 -6.58173074617897E-03 -0.00000000000000E+00
-6.58173074617899E-03 -3.09143992031075E-01 -0.00000000000000E+00
3.15725722777254E-01 3.15725722777254E-01 0.00000000000000E+00
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 1.13862E-03 5.88234E-04 (free atoms)
8.81289527854114E-04 1.13861949125482E-03 8.82816028277409E-05
-4.57466280020806E-04 -7.16813226075202E-04 -4.65932121933389E-04
2.69041519728306E-04 7.70222773186364E-05 1.21454081490375E-04
Kinetic energy of ions (ekin) [Ha]= 4.13258859207664E-03
Total energy (etotal) [Ha]= -1.68208344715158E+01
Difference of energy with previous step (new-old):
Absolute (Ha)= 8.03393E-04
Relative = 4.77606E-05
--- Iteration: ( 4/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 5, itime: 4, icycle: 1, }
solver: {iscf: 7, nstep: 25, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -16.820703320519 -1.682E+01 7.440E-09 1.013E-01 2.163E-03 1.434E-02
ETOT 2 -16.820728159545 -2.484E-05 3.017E-10 4.501E-02 3.554E-03 1.781E-02
ETOT 3 -16.820761130420 -3.297E-05 1.055E-06 9.220E-03 2.721E-03 1.509E-02
ETOT 4 -16.820772596328 -1.147E-05 1.530E-07 3.418E-03 9.299E-04 1.602E-02
ETOT 5 -16.820772644277 -4.795E-08 1.500E-09 2.527E-03 3.454E-05 1.598E-02
ETOT 6 -16.820772654532 -1.026E-08 1.010E-10 1.575E-03 8.122E-06 1.598E-02
ETOT 7 -16.820772658675 -4.142E-09 6.674E-11 6.960E-04 1.816E-06 1.598E-02
At SCF step 7, forces are converged :
for the second time, max diff in force= 1.816E-06 < toldff= 1.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.15778507E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.15778507E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.34955370E-04 sigma(2 1)= 1.43574358E-06
--- !ResultsGS
iteration_state: {dtset: 5, itime: 4, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 20.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 20.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 20.0000000, ]
lattice_lengths: [ 20.00000, 20.00000, 20.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 8.0000000E+03
convergence: {deltae: -4.142E-09, res2: 6.960E-04, residm: 6.674E-11, diffor: 1.816E-06, }
etotal : -1.68207727E+01
entropy : 0.00000000E+00
fermie : -2.39974808E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.15778507E-04, 1.43574358E-06, 0.00000000E+00, ]
- [ 1.43574358E-06, 1.15778507E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.34955370E-04, ]
pressure_GPa: -3.5944E+00
xred :
- [ 1.2273E-01, 1.6796E-02, 0.0000E+00, H]
- [ 1.6796E-02, 1.2273E-01, 0.0000E+00, H]
- [ 1.8360E-02, 1.8360E-02, 0.0000E+00, O]
cartesian_forces: # hartree/bohr
- [ 1.52378530E-02, 7.43378051E-04, -0.00000000E+00, ]
- [ 7.43378051E-04, 1.52378530E-02, -0.00000000E+00, ]
- [ -1.59812311E-02, -1.59812311E-02, -0.00000000E+00, ]
force_length_stats: {min: 1.52559751E-02, max: 2.26008737E-02, mean: 1.77042746E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.55799011
2 2.00000 2.55799011
3 2.00000 5.90994189
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
2.45458268849428E+00 3.35929914413647E-01 0.00000000000000E+00
3.35929914413647E-01 2.45458268849428E+00 0.00000000000000E+00
3.67191238356580E-01 3.67191238356580E-01 0.00000000000000E+00
Reduced coordinates (xred)
1.22729134424714E-01 1.67964957206823E-02 0.00000000000000E+00
1.67964957206823E-02 1.22729134424714E-01 0.00000000000000E+00
1.83595619178290E-02 1.83595619178290E-02 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.59812E-02 1.04152E-02 (free atoms)
1.52378530039656E-02 7.43378051135051E-04 -0.00000000000000E+00
7.43378051135050E-04 1.52378530039656E-02 -0.00000000000000E+00
-1.59812310551006E-02 -1.59812310551006E-02 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-3.04757060079311E-01 -1.48675610227010E-02 -0.00000000000000E+00
-1.48675610227010E-02 -3.04757060079311E-01 -0.00000000000000E+00
3.19624621102012E-01 3.19624621102012E-01 0.00000000000000E+00
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 1.50805E-03 6.75007E-04 (free atoms)
1.50804552173585E-03 1.15288391135600E-03 8.82653212220754E-05
-4.42907496900568E-04 -8.97624971861850E-05 -4.65846190971182E-04
2.28585035545969E-04 3.66012068746656E-05 1.21431681948478E-04
Kinetic energy of ions (ekin) [Ha]= 4.70098253475426E-03
Total energy (etotal) [Ha]= -1.68207726586748E+01
Difference of energy with previous step (new-old):
Absolute (Ha)= 6.18128E-05
Relative = 3.67479E-06
--- Iteration: ( 5/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 5, itime: 5, icycle: 1, }
solver: {iscf: 7, nstep: 25, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -16.818565712925 -1.682E+01 2.704E-08 3.165E+00 7.043E-03 1.183E-02
ETOT 2 -16.818981504202 -4.158E-04 8.454E-09 1.083E+00 2.221E-02 1.097E-02
ETOT 3 -16.820868037516 -1.887E-03 2.721E-05 2.523E-01 1.201E-02 2.086E-03
ETOT 4 -16.820900845609 -3.281E-05 2.977E-07 1.208E-01 1.154E-03 1.905E-03
ETOT 5 -16.820901716052 -8.704E-07 6.303E-09 8.449E-02 5.501E-05 1.904E-03
ETOT 6 -16.820903305290 -1.589E-06 3.405E-08 2.458E-02 2.772E-04 1.884E-03
ETOT 7 -16.820903326541 -2.125E-08 1.851E-09 1.103E-02 1.097E-05 1.894E-03
ETOT 8 -16.820903352563 -2.602E-08 5.206E-10 5.047E-03 1.675E-05 1.894E-03
ETOT 9 -16.820903367048 -1.449E-08 3.223E-10 1.607E-03 1.957E-05 1.889E-03
ETOT 10 -16.820903368893 -1.845E-09 5.408E-11 3.016E-04 7.371E-06 1.886E-03
ETOT 11 -16.820903368991 -9.787E-11 1.190E-11 5.891E-05 1.568E-06 1.886E-03
At SCF step 11, forces are converged :
for the second time, max diff in force= 1.568E-06 < toldff= 1.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.18793971E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.18793971E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.34681775E-04 sigma(2 1)= 8.72811671E-07
--- !ResultsGS
iteration_state: {dtset: 5, itime: 5, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 20.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 20.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 20.0000000, ]
lattice_lengths: [ 20.00000, 20.00000, 20.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 8.0000000E+03
convergence: {deltae: -9.787E-11, res2: 5.891E-05, residm: 1.190E-11, diffor: 1.568E-06, }
etotal : -1.68209034E+01
entropy : 0.00000000E+00
fermie : -2.38247683E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.18793971E-04, 8.72811671E-07, 0.00000000E+00, ]
- [ 8.72811671E-07, 1.18793971E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.34681775E-04, ]
pressure_GPa: -3.6509E+00
xred :
- [ 1.2838E-01, 1.8616E-02, 0.0000E+00, H]
- [ 1.8616E-02, 1.2838E-01, 0.0000E+00, H]
- [ 1.8887E-02, 1.8887E-02, 0.0000E+00, O]
cartesian_forces: # hartree/bohr
- [ -1.77394456E-03, 1.88554902E-03, -0.00000000E+00, ]
- [ 1.88554902E-03, -1.77394456E-03, -0.00000000E+00, ]
- [ -1.11604459E-04, -1.11604459E-04, -0.00000000E+00, ]
force_length_stats: {min: 1.57832539E-04, max: 2.58885580E-03, mean: 1.77851472E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.29710398
2 2.00000 2.29710398
3 2.00000 5.81210043
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
2.56755010230850E+00 3.72319120524050E-01 0.00000000000000E+00
3.72319120524050E-01 2.56755010230850E+00 0.00000000000000E+00
3.77742261078968E-01 3.77742261078968E-01 0.00000000000000E+00
Reduced coordinates (xred)
1.28377505115425E-01 1.86159560262025E-02 0.00000000000000E+00
1.86159560262025E-02 1.28377505115425E-01 0.00000000000000E+00
1.88871130539484E-02 1.88871130539484E-02 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.88555E-03 1.22153E-03 (free atoms)
-1.77394455655974E-03 1.88554901517322E-03 -0.00000000000000E+00
1.88554901517322E-03 -1.77394455655974E-03 -0.00000000000000E+00
-1.11604458613484E-04 -1.11604458613485E-04 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
3.54788911311948E-02 -3.77109803034644E-02 -0.00000000000000E+00
-3.77109803034645E-02 3.54788911311948E-02 -0.00000000000000E+00
2.23208917226967E-03 2.23208917226971E-03 0.00000000000000E+00
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 2.34200E-03 9.35509E-04 (free atoms)
2.34199683446976E-03 1.18133046785115E-03 8.82098727619678E-05
-4.13458460892332E-04 7.45192561899862E-04 -4.65553545415954E-04
1.74006260234873E-04 -1.78569637921829E-05 1.21355398310928E-04
Kinetic energy of ions (ekin) [Ha]= 7.85538410775633E-03
Total energy (etotal) [Ha]= -1.68209033689913E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.30710E-04
Relative =-7.77074E-06
--- Iteration: ( 6/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 5, itime: 6, icycle: 1, }
solver: {iscf: 7, nstep: 25, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -16.801191723049 -1.680E+01 1.126E-07 1.321E+01 1.719E-02 1.896E-02
ETOT 2 -16.799463770445 1.728E-03 9.258E-08 7.580E+00 4.300E-02 5.678E-02
ETOT 3 -16.811435104378 -1.197E-02 1.537E-04 8.129E-01 2.457E-02 3.471E-02
ETOT 4 -16.811508665560 -7.356E-05 6.097E-07 4.335E-01 1.395E-03 3.584E-02
ETOT 5 -16.811512195552 -3.530E-06 1.577E-08 3.107E-01 9.964E-05 3.594E-02
ETOT 6 -16.811518508127 -6.313E-06 1.002E-07 9.658E-02 4.546E-04 3.637E-02
ETOT 7 -16.811518736243 -2.281E-07 7.208E-09 4.116E-02 4.224E-05 3.641E-02
ETOT 8 -16.811518840080 -1.038E-07 1.781E-09 1.924E-02 3.661E-05 3.645E-02
ETOT 9 -16.811518875224 -3.514E-08 7.889E-10 6.077E-03 1.589E-05 3.646E-02
ETOT 10 -16.811518883160 -7.936E-09 2.136E-10 1.283E-03 1.765E-05 3.648E-02
ETOT 11 -16.811518881109 2.050E-09 1.008E-10 3.039E-04 1.398E-05 3.646E-02
ETOT 12 -16.811518881291 -1.814E-10 1.775E-10 5.971E-05 2.261E-05 3.648E-02
ETOT 13 -16.811518882678 -1.387E-09 8.381E-11 1.200E-05 1.818E-05 3.647E-02
ETOT 14 -16.811518883864 -1.186E-09 3.318E-11 2.012E-06 8.305E-06 3.647E-02
ETOT 15 -16.811518883894 -3.001E-11 2.388E-12 3.987E-07 6.211E-07 3.647E-02
At SCF step 15, forces are converged :
for the second time, max diff in force= 6.211E-07 < toldff= 1.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.24256104E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.24256104E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.34158665E-04 sigma(2 1)= 2.43255963E-07
--- !ResultsGS
iteration_state: {dtset: 5, itime: 6, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 20.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 20.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 20.0000000, ]
lattice_lengths: [ 20.00000, 20.00000, 20.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 8.0000000E+03
convergence: {deltae: -3.001E-11, res2: 3.987E-07, residm: 2.388E-12, diffor: 6.211E-07, }
etotal : -1.68115189E+01
entropy : 0.00000000E+00
fermie : -2.34598337E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.24256104E-04, 2.43255963E-07, 0.00000000E+00, ]
- [ 2.43255963E-07, 1.24256104E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.34158665E-04, ]
pressure_GPa: -3.7529E+00
xred :
- [ 1.3817E-01, 2.0636E-02, 0.0000E+00, H]
- [ 2.0636E-02, 1.3817E-01, 0.0000E+00, H]
- [ 1.9140E-02, 1.9140E-02, 0.0000E+00, O]
cartesian_forces: # hartree/bohr
- [ -3.64730367E-02, 2.22547736E-03, -0.00000000E+00, ]
- [ 2.22547736E-03, -3.64730367E-02, -0.00000000E+00, ]
- [ 3.42475594E-02, 3.42475594E-02, -0.00000000E+00, ]
force_length_stats: {min: 3.65408697E-02, max: 4.84333630E-02, mean: 4.05050341E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.89549037
2 2.00000 1.89549037
3 2.00000 5.67022460
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
2.76330162813124E+00 4.12717115109529E-01 0.00000000000000E+00
4.12717115109529E-01 2.76330162813124E+00 0.00000000000000E+00
3.82806168000849E-01 3.82806168000849E-01 0.00000000000000E+00
Reduced coordinates (xred)
1.38165081406562E-01 2.06358557554764E-02 0.00000000000000E+00
2.06358557554764E-02 1.38165081406562E-01 0.00000000000000E+00
1.91403084000424E-02 1.91403084000424E-02 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.64730E-02 2.36085E-02 (free atoms)
-3.64730367452548E-02 2.22547735936908E-03 -0.00000000000000E+00
2.22547735936909E-03 -3.64730367452547E-02 -0.00000000000000E+00
3.42475593858857E-02 3.42475593858857E-02 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
7.29460734905095E-01 -4.45095471873817E-02 -0.00000000000000E+00
-4.45095471873817E-02 7.29460734905095E-01 -0.00000000000000E+00
-6.84951187717713E-01 -6.84951187717713E-01 -0.00000000000000E+00
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 2.70417E-03 1.07949E-03 (free atoms)
2.70417462380949E-03 1.25087438000394E-03 8.80668484308837E-05
-3.41328742722466E-04 1.10995942495443E-03 -4.64798692446190E-04
1.46166360925643E-04 -4.53857742355419E-05 1.21158631507809E-04
Kinetic energy of ions (ekin) [Ha]= 1.01554619092986E-02
Total energy (etotal) [Ha]= -1.68115188838944E+01
Difference of energy with previous step (new-old):
Absolute (Ha)= 9.38449E-03
Relative = 5.58062E-04
--- Iteration: ( 7/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 5, itime: 7, icycle: 1, }
solver: {iscf: 7, nstep: 25, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -16.780767728503 -1.678E+01 1.099E-07 1.243E+01 1.571E-02 5.219E-02
ETOT 2 -16.775082799228 5.685E-03 6.803E-08 1.063E+01 3.782E-02 8.695E-02
ETOT 3 -16.790447377156 -1.536E-02 1.866E-04 7.357E-01 2.346E-02 6.436E-02
ETOT 4 -16.790524964281 -7.759E-05 5.672E-07 3.860E-01 1.272E-03 6.540E-02
ETOT 5 -16.790527974923 -3.011E-06 9.231E-09 2.842E-01 7.138E-05 6.547E-02
ETOT 6 -16.790534050799 -6.076E-06 7.671E-08 9.011E-02 3.846E-04 6.583E-02
ETOT 7 -16.790534318822 -2.680E-07 4.965E-09 3.766E-02 5.015E-05 6.588E-02
ETOT 8 -16.790534424856 -1.060E-07 1.368E-09 1.804E-02 3.475E-05 6.591E-02
ETOT 9 -16.790534464930 -4.007E-08 7.434E-10 5.378E-03 1.685E-05 6.593E-02
ETOT 10 -16.790534471443 -6.512E-09 1.583E-10 1.215E-03 1.464E-05 6.594E-02
ETOT 11 -16.790534466569 4.874E-09 1.690E-10 3.088E-04 1.751E-05 6.592E-02
ETOT 12 -16.790534468974 -2.405E-09 2.557E-10 6.020E-05 2.497E-05 6.594E-02
ETOT 13 -16.790534471017 -2.043E-09 1.089E-10 1.647E-05 1.702E-05 6.593E-02
ETOT 14 -16.790534472331 -1.313E-09 4.006E-11 1.993E-06 7.646E-06 6.594E-02
ETOT 15 -16.790534472385 -5.470E-11 3.055E-12 5.053E-07 5.913E-07 6.594E-02
At SCF step 15, forces are converged :
for the second time, max diff in force= 5.913E-07 < toldff= 1.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.29499824E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.29499824E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.33416854E-04 sigma(2 1)= 4.81154279E-07
--- !ResultsGS
iteration_state: {dtset: 5, itime: 7, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 20.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 20.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 20.0000000, ]
lattice_lengths: [ 20.00000, 20.00000, 20.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 8.0000000E+03
convergence: {deltae: -5.470E-11, res2: 5.053E-07, residm: 3.055E-12, diffor: 5.913E-07, }
etotal : -1.67905345E+01
entropy : 0.00000000E+00
fermie : -2.31593580E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.29499824E-04, 4.81154279E-07, 0.00000000E+00, ]
- [ 4.81154279E-07, 1.29499824E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.33416854E-04, ]
pressure_GPa: -3.8484E+00
xred :
- [ 1.4745E-01, 2.3164E-02, 0.0000E+00, H]
- [ 2.3164E-02, 1.4745E-01, 0.0000E+00, H]
- [ 1.9391E-02, 1.9391E-02, 0.0000E+00, O]
cartesian_forces: # hartree/bohr
- [ -6.59352878E-02, 6.23238954E-04, -0.00000000E+00, ]
- [ 6.23238954E-04, -6.59352878E-02, -0.00000000E+00, ]
- [ 6.53120489E-02, 6.53120489E-02, -0.00000000E+00, ]
force_length_stats: {min: 6.59382333E-02, max: 9.23651853E-02, mean: 7.47472173E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.55397562
2 2.00000 1.55397562
3 2.00000 5.53613476
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
2.94896350718489E+00 4.63273684252197E-01 0.00000000000000E+00
4.63273684252197E-01 2.94896350718489E+00 0.00000000000000E+00
3.87820319747979E-01 3.87820319747979E-01 0.00000000000000E+00
Reduced coordinates (xred)
1.47448175359244E-01 2.31636842126098E-02 0.00000000000000E+00
2.31636842126098E-02 1.47448175359244E-01 0.00000000000000E+00
1.93910159873989E-02 1.93910159873989E-02 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 6.59353E-02 4.37506E-02 (free atoms)
-6.59352878313968E-02 6.23238954289650E-04 -0.00000000000000E+00
6.23238954289650E-04 -6.59352878313968E-02 -0.00000000000000E+00
6.53120488771071E-02 6.53120488771071E-02 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
1.31870575662794E+00 -1.24647790857930E-02 -0.00000000000000E+00
-1.24647790857930E-02 1.31870575662794E+00 -0.00000000000000E+00
-1.30624097754214E+00 -1.30624097754214E+00 -0.00000000000000E+00
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 1.65744E-03 7.40106E-04 (free atoms)
1.65743745489301E-03 1.35899100929325E-03 8.78158639347558E-05
-2.28674443406225E-04 6.77656603442555E-05 -4.63474047955067E-04
2.04171492032473E-04 1.31652673584040E-05 1.20813337692686E-04
Kinetic energy of ions (ekin) [Ha]= 5.30032447762538E-03
Total energy (etotal) [Ha]= -1.67905344723855E+01
Difference of energy with previous step (new-old):
Absolute (Ha)= 2.09844E-02
Relative = 1.24900E-03
--- Iteration: ( 8/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 5, itime: 8, icycle: 1, }
solver: {iscf: 7, nstep: 25, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -16.792766784969 -1.679E+01 2.037E-08 8.514E-01 3.401E-03 6.776E-02
ETOT 2 -16.792304995221 4.618E-04 7.005E-09 9.579E-01 1.157E-02 5.619E-02
ETOT 3 -16.793509781841 -1.205E-03 1.642E-05 5.761E-02 7.279E-03 6.347E-02
ETOT 4 -16.793531936486 -2.215E-05 3.448E-07 1.960E-02 8.028E-04 6.267E-02
ETOT 5 -16.793532100267 -1.638E-07 6.833E-09 1.373E-02 2.652E-05 6.270E-02
ETOT 6 -16.793532367453 -2.672E-07 3.368E-09 5.049E-03 8.239E-05 6.262E-02
ETOT 7 -16.793532380179 -1.273E-08 3.528E-10 2.120E-03 1.858E-05 6.260E-02
ETOT 8 -16.793532384200 -4.021E-09 7.369E-11 9.580E-04 3.515E-06 6.261E-02
ETOT 9 -16.793532385504 -1.304E-09 3.608E-11 3.327E-04 3.031E-06 6.261E-02
At SCF step 9, forces are converged :
for the second time, max diff in force= 3.031E-06 < toldff= 1.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.29076816E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.29076816E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.33516772E-04 sigma(2 1)= 1.43700054E-06
--- !ResultsGS
iteration_state: {dtset: 5, itime: 8, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 20.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 20.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 20.0000000, ]
lattice_lengths: [ 20.00000, 20.00000, 20.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 8.0000000E+03
convergence: {deltae: -1.304E-09, res2: 3.327E-04, residm: 3.608E-11, diffor: 3.031E-06, }
etotal : -1.67935324E+01
entropy : 0.00000000E+00
fermie : -2.32314712E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.29076816E-04, 1.43700054E-06, 0.00000000E+00, ]
- [ 1.43700054E-06, 1.29076816E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.33516772E-04, ]
pressure_GPa: -3.8411E+00
xred :
- [ 1.4679E-01, 2.6287E-02, 0.0000E+00, H]
- [ 2.6287E-02, 1.4679E-01, 0.0000E+00, H]
- [ 2.0227E-02, 2.0227E-02, 0.0000E+00, O]
cartesian_forces: # hartree/bohr
- [ -6.06185965E-02, -1.99174376E-03, -0.00000000E+00, ]
- [ -1.99174376E-03, -6.06185965E-02, -0.00000000E+00, ]
- [ 6.26103402E-02, 6.26103402E-02, -0.00000000E+00, ]
force_length_stats: {min: 6.06513090E-02, max: 8.85443923E-02, mean: 6.99490034E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.60505460
2 2.00000 1.60505460
3 2.00000 5.55419847
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
2.93582193965497E+00 5.25748771698231E-01 0.00000000000000E+00
5.25748771698231E-01 2.93582193965497E+00 0.00000000000000E+00
4.04539843939937E-01 4.04539843939937E-01 0.00000000000000E+00
Reduced coordinates (xred)
1.46791096982748E-01 2.62874385849115E-02 0.00000000000000E+00
2.62874385849115E-02 1.46791096982748E-01 0.00000000000000E+00
2.02269921969968E-02 2.02269921969968E-02 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 6.26103E-02 4.10924E-02 (free atoms)
-6.06185964520801E-02 -1.99174375607775E-03 -0.00000000000000E+00
-1.99174375607775E-03 -6.06185964520801E-02 -0.00000000000000E+00
6.26103402081579E-02 6.26103402081579E-02 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
1.21237192904160E+00 3.98348751215549E-02 0.00000000000000E+00
3.98348751215550E-02 1.21237192904160E+00 0.00000000000000E+00
-1.25220680416316E+00 -1.25220680416316E+00 -0.00000000000000E+00
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 2.71249E-03 1.11110E-03 (free atoms)
-1.12944911758640E-03 1.43065384627051E-03 8.74495851080633E-05
-1.50389474468537E-04 -2.71249041174896E-03 -4.61540903727123E-04
3.73582607187732E-04 1.83373066993321E-04 1.20309426831982E-04
Kinetic energy of ions (ekin) [Ha]= 1.27716643833840E-02
Total energy (etotal) [Ha]= -1.67935323855039E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-2.99791E-03
Relative =-1.78532E-04
--- Iteration: ( 9/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 5, itime: 9, icycle: 1, }
solver: {iscf: 7, nstep: 25, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -16.777249011790 -1.678E+01 4.985E-07 5.018E+01 3.091E-02 4.916E-02
ETOT 2 -16.786989758213 -9.741E-03 1.723E-07 1.628E+01 9.937E-02 5.302E-02
ETOT 3 -16.814916558501 -2.793E-02 4.897E-04 4.495E+00 5.259E-02 1.178E-02
ETOT 4 -16.815612733578 -6.962E-04 7.842E-06 2.030E+00 5.418E-03 1.389E-02
ETOT 5 -16.815644972995 -3.224E-05 2.380E-07 1.212E+00 7.483E-04 1.464E-02
ETOT 6 -16.815662223476 -1.725E-05 2.331E-07 5.293E-01 8.817E-04 1.545E-02
ETOT 7 -16.815663335395 -1.112E-06 8.262E-08 1.860E-01 1.821E-04 1.563E-02
ETOT 8 -16.815663375616 -4.022E-08 9.830E-09 8.110E-02 2.959E-05 1.560E-02
ETOT 9 -16.815663442781 -6.716E-08 3.542E-09 3.005E-02 4.999E-05 1.565E-02
ETOT 10 -16.815663474786 -3.201E-08 2.155E-09 6.088E-03 2.421E-05 1.566E-02
ETOT 11 -16.815663471259 3.527E-09 9.563E-10 1.490E-03 3.741E-05 1.570E-02
ETOT 12 -16.815663477320 -6.061E-09 5.799E-10 2.060E-04 2.052E-05 1.568E-02
ETOT 13 -16.815663477987 -6.676E-10 8.287E-11 2.526E-05 1.186E-06 1.568E-02
ETOT 14 -16.815663478031 -4.320E-11 4.571E-12 4.140E-06 3.791E-06 1.567E-02
At SCF step 14, forces are converged :
for the second time, max diff in force= 3.791E-06 < toldff= 1.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.17649152E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.17649152E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.34668722E-04 sigma(2 1)= 3.41977911E-06
--- !ResultsGS
iteration_state: {dtset: 5, itime: 9, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 20.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 20.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 20.0000000, ]
lattice_lengths: [ 20.00000, 20.00000, 20.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 8.0000000E+03
convergence: {deltae: -4.320E-11, res2: 4.140E-06, residm: 4.571E-12, diffor: 3.791E-06, }
etotal : -1.68156635E+01
entropy : 0.00000000E+00
fermie : -2.40554417E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.17649152E-04, 3.41977911E-06, 0.00000000E+00, ]
- [ 3.41977911E-06, 1.17649152E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.34668722E-04, ]
pressure_GPa: -3.6283E+00
xred :
- [ 1.2824E-01, 2.9565E-02, 0.0000E+00, H]
- [ 2.9565E-02, 1.2824E-01, 0.0000E+00, H]
- [ 2.2176E-02, 2.2176E-02, 0.0000E+00, O]
cartesian_forces: # hartree/bohr
- [ 1.56745433E-02, -1.08204569E-02, -0.00000000E+00, ]
- [ -1.08204569E-02, 1.56745433E-02, -0.00000000E+00, ]
- [ -4.85408645E-03, -4.85408645E-03, -0.00000000E+00, ]
force_length_stats: {min: 6.86471490E-03, max: 1.90466164E-02, mean: 1.49859826E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.48975865
2 2.00000 2.48975865
3 2.00000 5.87687161
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
2.56476955425135E+00 5.91300121432394E-01 0.00000000000000E+00
5.91300121432394E-01 2.56476955425135E+00 0.00000000000000E+00
4.43515887166084E-01 4.43515887166084E-01 0.00000000000000E+00
Reduced coordinates (xred)
1.28238477712568E-01 2.95650060716197E-02 0.00000000000000E+00
2.95650060716197E-02 1.28238477712568E-01 0.00000000000000E+00
2.21757943583042E-02 2.21757943583042E-02 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.56745E-02 9.26566E-03 (free atoms)
1.56745433487004E-02 -1.08204568945667E-02 -0.00000000000000E+00
-1.08204568945667E-02 1.56745433487004E-02 -0.00000000000000E+00
-4.85408645413367E-03 -4.85408645413367E-03 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-3.13490866974008E-01 2.16409137891335E-01 -0.00000000000000E+00
2.16409137891335E-01 -3.13490866974008E-01 -0.00000000000000E+00
9.70817290826733E-02 9.70817290826733E-02 0.00000000000000E+00
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 6.11216E-03 2.59646E-03 (free atoms)
-4.54266663425990E-03 1.38140054816161E-03 8.67014324946198E-05
-1.86116559835360E-04 -6.11216462252852E-03 -4.57592308283156E-04
5.88355033603474E-04 3.99772782600000E-04 1.19280150226553E-04
Kinetic energy of ions (ekin) [Ha]= 6.28484793292505E-02
Total energy (etotal) [Ha]= -1.68156634780307E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-2.21311E-02
Relative =-1.31697E-03
--- Iteration: (10/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 5, itime: 10, icycle: 1, }
solver: {iscf: 7, nstep: 25, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -16.380454031532 -1.638E+01 1.312E-05 1.852E+02 5.869E-01 6.026E-01
ETOT 2 -16.491040124913 -1.106E-01 3.449E-07 1.485E+01 1.803E-01 7.457E-01
ETOT 3 -16.516670017781 -2.563E-02 5.347E-04 1.751E+01 5.228E-02 7.010E-01
ETOT 4 -16.518531261628 -1.861E-03 2.505E-05 7.530E+00 9.821E-03 7.102E-01
ETOT 5 -16.518605520321 -7.426E-05 8.255E-07 4.069E+00 3.226E-03 7.129E-01
ETOT 6 -16.518618939391 -1.342E-05 4.084E-07 1.930E+00 1.424E-04 7.130E-01
ETOT 7 -16.518620739880 -1.800E-06 1.611E-07 9.167E-01 3.312E-04 7.132E-01
ETOT 8 -16.518622164584 -1.425E-06 6.733E-08 3.184E-01 3.427E-05 7.133E-01
ETOT 9 -16.518622410103 -2.455E-07 1.713E-08 9.874E-02 3.605E-04 7.135E-01
ETOT 10 -16.518622488123 -7.802E-08 1.261E-08 3.086E-02 1.896E-04 7.134E-01
ETOT 11 -16.518622489024 -9.008E-10 2.632E-09 4.639E-03 1.244E-04 7.135E-01
ETOT 12 -16.518622483003 6.021E-09 4.785E-10 7.707E-04 9.241E-05 7.134E-01
ETOT 13 -16.518622500148 -1.714E-08 3.488E-10 1.076E-04 4.742E-05 7.135E-01
ETOT 14 -16.518622501565 -1.417E-09 5.430E-11 2.808E-05 6.406E-06 7.135E-01
ETOT 15 -16.518622501490 7.520E-11 1.038E-11 4.279E-06 2.065E-06 7.135E-01
At SCF step 15, forces are converged :
for the second time, max diff in force= 2.065E-06 < toldff= 1.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.77117099E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.77117099E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.61327700E-04 sigma(2 1)= -1.39349141E-05
--- !ResultsGS
iteration_state: {dtset: 5, itime: 10, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 20.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 20.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 20.0000000, ]
lattice_lengths: [ 20.00000, 20.00000, 20.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 8.0000000E+03
convergence: {deltae: 7.520E-11, res2: 4.279E-06, residm: 1.038E-11, diffor: 2.065E-06, }
etotal : -1.65186225E+01
entropy : 0.00000000E+00
fermie : -2.54742058E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.77117099E-05, -1.39349141E-05, 0.00000000E+00, ]
- [ -1.39349141E-05, 1.77117099E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.61327700E-04, ]
pressure_GPa: -1.9295E+00
xred :
- [ 9.3517E-02, 3.2264E-02, 0.0000E+00, H]
- [ 3.2264E-02, 9.3517E-02, 0.0000E+00, H]
- [ 2.5168E-02, 2.5168E-02, 0.0000E+00, O]
cartesian_forces: # hartree/bohr
- [ 7.13462381E-01, -1.65724769E-02, -0.00000000E+00, ]
- [ -1.65724769E-02, 7.13462381E-01, -0.00000000E+00, ]
- [ -6.96889904E-01, -6.96889904E-01, -0.00000000E+00, ]
force_length_stats: {min: 7.13654829E-01, max: 9.85551153E-01, mean: 8.04286937E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 5.06373718
2 2.00000 5.06373718
3 2.00000 6.68349819
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
1.87033881397612E+00 6.45277170530856E-01 0.00000000000000E+00
6.45277170530856E-01 1.87033881397612E+00 0.00000000000000E+00
5.03352625560284E-01 5.03352625560284E-01 0.00000000000000E+00
Reduced coordinates (xred)
9.35169406988061E-02 3.22638585265428E-02 0.00000000000000E+00
3.22638585265428E-02 9.35169406988061E-02 0.00000000000000E+00
2.51676312780142E-02 2.51676312780142E-02 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 7.13462E-01 4.70215E-01 (free atoms)
7.13462380507674E-01 -1.65724768624405E-02 -0.00000000000000E+00
-1.65724768624405E-02 7.13462380507674E-01 -0.00000000000000E+00
-6.96889903645234E-01 -6.96889903645234E-01 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-1.42692476101535E+01 3.31449537248809E-01 -0.00000000000000E+00
3.31449537248809E-01 -1.42692476101535E+01 -0.00000000000000E+00
1.39377980729047E+01 1.39377980729047E+01 0.00000000000000E+00
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 7.19933E-03 3.09276E-03 (free atoms)
-5.66049446286528E-03 1.01045468103364E-03 8.50076018088522E-05
-5.26438843227774E-04 -7.19933016820167E-03 -4.48652618695105E-04
6.74542164787495E-04 4.89644125155738E-04 1.16949849874603E-04
Kinetic energy of ions (ekin) [Ha]= 8.87661697457505E-02
Total energy (etotal) [Ha]= -1.65186225014899E+01
Difference of energy with previous step (new-old):
Absolute (Ha)= 2.97041E-01
Relative = 1.78219E-02
fconv : WARNING -
ntime= 10 was not enough Broyd/MD steps to converge gradients:
max grad (force/stress) = 7.1346E-01 > tolmxf= 5.0000E-05 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 45.605E-13; max= 10.379E-12
reduced coordinates (array xred) for 3 atoms
0.093516940699 0.032263858527 0.000000000000
0.032263858527 0.093516940699 0.000000000000
0.025167631278 0.025167631278 0.000000000000
rms dE/dt= 9.4043E+00; max dE/dt= 1.3924E+01; dE/dt below (all hartree)
1 -14.282846512361 0.317850635042 0.000000000000
2 0.317850635042 -14.282846512361 0.000000000000
3 13.924199170697 13.924199170697 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.98974067269742 0.34146597186837 0.00000000000000
2 0.34146597186837 0.98974067269742 0.00000000000000
3 0.26636273733044 0.26636273733044 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 0.71346238050767 -0.01657247686244 -0.00000000000000
2 -0.01657247686244 0.71346238050767 -0.00000000000000
3 -0.69688990364523 -0.69688990364523 -0.00000000000000
frms,max,avg= 4.7021479E-01 7.1346238E-01 6.799E-04 6.799E-04 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 36.68770761574062 -0.85219095247209 -0.00000000000000
2 -0.85219095247209 36.68770761574062 -0.00000000000000
3 -35.83551666326853 -35.83551666326853 -0.00000000000000
frms,max,avg= 2.4179414E+01 3.6687708E+01 3.496E-02 3.496E-02 0.000E+00 e/A
length scales= 20.000000000000 20.000000000000 20.000000000000 bohr
= 10.583544171800 10.583544171800 10.583544171800 angstroms
prteigrs : about to open file t88o_DS5_EIG
Fermi (or HOMO) energy (hartree) = -0.25474 Average Vxc (hartree)= -0.02291
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-1.25158 -0.48785 -0.43185 -0.25474 -0.03227
--- !EnergyTerms
iteration_state : {dtset: 5, itime: 10, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 1.11305854769546E+01
hartree : 1.71329531326560E+01
xc : -4.88749475490411E+00
Ewald energy : 4.77578409777303E+00
psp_core : 1.66149645181518E-03
local_psp : -4.71401166303989E+01
non_local_psp : 2.46800467997760E+00
total_energy : -1.65186225014899E+01
total_energy_eV : -4.49494577726475E+02
band_energy : -4.85203911888643E+00
...
rms coord change= 1.7337E-02 atom, delta coord (reduced):
1 -0.028983059301 0.020563858527 0.000000000000
2 0.020563858527 -0.028983059301 0.000000000000
3 0.009467631278 0.009467631278 0.000000000000
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.77117099E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.77117099E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.61327700E-04 sigma(2 1)= -1.39349141E-05
-Cartesian components of stress tensor (GPa) [Pressure= -1.9295E+00 GPa]
- sigma(1 1)= 5.21096409E-01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 5.21096409E-01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 4.74642401E+00 sigma(2 1)= -4.09979257E-01
================================================================================
== DATASET 6 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 6, }
dimensions: {natom: 3, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 6027, }
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 9, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
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)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 20.0000000 0.0000000 0.0000000 G(1)= 0.0500000 0.0000000 0.0000000
R(2)= 0.0000000 20.0000000 0.0000000 G(2)= 0.0000000 0.0500000 0.0000000
R(3)= 0.0000000 0.0000000 20.0000000 G(3)= 0.0000000 0.0000000 0.0500000
Unit cell volume ucvol= 8.0000000E+03 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= 60 60 60
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t88o_DS1_WFK
_setup2: Arith. and geom. avg. npw (full set) are 12053.000 12053.000
================================================================================
=== [ionmov= 9] Langevin molecular dynamics
================================================================================
--- Iteration: ( 1/10) Internal Cycle: (1/3)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 6, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 25, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -16.821792796928 -1.682E+01 7.414E-16 2.497E-07 1.538E-04 1.538E-04
ETOT 2 -16.821792796973 -4.501E-11 4.738E-16 9.453E-08 7.005E-06 1.608E-04
ETOT 3 -16.821792797137 -1.639E-10 2.154E-12 1.415E-08 3.505E-06 1.573E-04
At SCF step 3, forces are converged :
for the second time, max diff in force= 3.505E-06 < toldff= 1.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.17313653E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.17313653E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.34865629E-04 sigma(2 1)= 2.18714983E-07
--- !ResultsGS
iteration_state: {dtset: 6, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 20.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 20.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 20.0000000, ]
lattice_lengths: [ 20.00000, 20.00000, 20.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 8.0000000E+03
convergence: {deltae: -1.639E-10, res2: 1.415E-08, residm: 2.154E-12, diffor: 3.505E-06, }
etotal : -1.68217928E+01
entropy : 0.00000000E+00
fermie : -2.38801750E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.17313653E-04, 2.18714983E-07, 0.00000000E+00, ]
- [ 2.18714983E-07, 1.17313653E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.34865629E-04, ]
pressure_GPa: -3.6236E+00
xred :
- [ 1.2250E-01, 1.1700E-02, 0.0000E+00, H]
- [ 1.1700E-02, 1.2250E-01, 0.0000E+00, H]
- [ 1.5700E-02, 1.5700E-02, 0.0000E+00, O]
cartesian_forces: # hartree/bohr
- [ -1.00746637E-04, -5.65342855E-05, -0.00000000E+00, ]
- [ -5.65342855E-05, -1.00746637E-04, -0.00000000E+00, ]
- [ 1.57280923E-04, 1.57280923E-04, -0.00000000E+00, ]
force_length_stats: {min: 1.15524934E-04, max: 2.22428814E-04, mean: 1.51159561E-04, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.47413253
2 2.00000 2.47413253
3 2.00000 5.85651731
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
2.45000000000000E+00 2.34000000000000E-01 0.00000000000000E+00
2.34000000000000E-01 2.45000000000000E+00 0.00000000000000E+00
3.14000000000000E-01 3.14000000000000E-01 0.00000000000000E+00
Reduced coordinates (xred)
1.22500000000000E-01 1.17000000000000E-02 0.00000000000000E+00
1.17000000000000E-02 1.22500000000000E-01 0.00000000000000E+00
1.57000000000000E-02 1.57000000000000E-02 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.57281E-04 9.19943E-05 (free atoms)
-1.00746637358536E-04 -5.65342854569073E-05 -0.00000000000000E+00
-5.65342854569073E-05 -1.00746637358536E-04 -0.00000000000000E+00
1.57280922815444E-04 1.57280922815444E-04 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
2.01493274717073E-03 1.13068570913815E-03 0.00000000000000E+00
1.13068570913815E-03 2.01493274717073E-03 0.00000000000000E+00
-3.14561845630887E-03 -3.14561845630887E-03 -0.00000000000000E+00
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Kinetic energy of ions (ekin) [Ha]= 0.00000000000000E+00
Total energy (etotal) [Ha]= -1.68217927971372E+01
Rescaling or initializing velocities to initial temperature
--- Scaling factor : 0.13818D+01 Asked T (K) 0.30000D+03
--- Effective temperature 0.30000D+03
--- Iteration: ( 2/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 6, itime: 2, icycle: 1, }
solver: {iscf: 7, nstep: 25, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -16.819608531510 -1.682E+01 1.077E-08 1.900E+00 4.819E-03 4.919E-03
ETOT 2 -16.819790966469 -1.824E-04 6.006E-09 7.728E-01 1.777E-02 2.130E-02
ETOT 3 -16.821116438944 -1.325E-03 1.706E-05 1.201E-01 9.531E-03 1.231E-02
ETOT 4 -16.821129108914 -1.267E-05 1.313E-07 5.981E-02 6.573E-04 1.287E-02
ETOT 5 -16.821129528449 -4.195E-07 2.765E-09 4.234E-02 3.778E-05 1.290E-02
ETOT 6 -16.821130394324 -8.659E-07 1.845E-08 1.163E-02 2.037E-04 1.310E-02
ETOT 7 -16.821130404104 -9.780E-09 9.058E-10 5.341E-03 5.810E-06 1.310E-02
ETOT 8 -16.821130410932 -6.827E-09 1.988E-10 2.417E-03 6.482E-06 1.311E-02
At SCF step 8, forces are converged :
for the second time, max diff in force= 6.482E-06 < toldff= 1.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.19297170E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.19297170E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.34695131E-04 sigma(2 1)= -3.54523068E-07
--- !ResultsGS
iteration_state: {dtset: 6, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 20.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 20.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 20.0000000, ]
lattice_lengths: [ 20.00000, 20.00000, 20.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 8.0000000E+03
convergence: {deltae: -6.827E-09, res2: 2.417E-03, residm: 1.988E-10, diffor: 6.482E-06, }
etotal : -1.68211304E+01
entropy : 0.00000000E+00
fermie : -2.37294480E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.19297170E-04, -3.54523068E-07, 0.00000000E+00, ]
- [ -3.54523068E-07, 1.19297170E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.34695131E-04, ]
pressure_GPa: -3.6609E+00
xred :
- [ 1.2605E-01, 1.1964E-02, 0.0000E+00, H]
- [ 1.1964E-02, 1.2605E-01, 0.0000E+00, H]
- [ 1.5597E-02, 1.5597E-02, 0.0000E+00, O]
cartesian_forces: # hartree/bohr
- [ -1.31067393E-02, 4.48531813E-04, -0.00000000E+00, ]
- [ 4.48531813E-04, -1.31067393E-02, -0.00000000E+00, ]
- [ 1.26582075E-02, 1.26582075E-02, -0.00000000E+00, ]
force_length_stats: {min: 1.31144118E-02, max: 1.79014087E-02, mean: 1.47100774E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.30118608
2 2.00000 2.30118608
3 2.00000 5.78024804
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
2.52107668530398E+00 2.39273136034335E-01 0.00000000000000E+00
2.39273136034335E-01 2.52107668530398E+00 0.00000000000000E+00
3.11934781730513E-01 3.11934781730513E-01 0.00000000000000E+00
Reduced coordinates (xred)
1.26053834265199E-01 1.19636568017168E-02 0.00000000000000E+00
1.19636568017168E-02 1.26053834265199E-01 0.00000000000000E+00
1.55967390865256E-02 1.55967390865256E-02 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.31067E-02 8.59222E-03 (free atoms)
-1.31067393024597E-02 4.48531813195955E-04 -0.00000000000000E+00
4.48531813195954E-04 -1.31067393024597E-02 -0.00000000000000E+00
1.26582074892637E-02 1.26582074892637E-02 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
2.62134786049193E-01 -8.97063626391910E-03 -0.00000000000000E+00
-8.97063626391909E-03 2.62134786049193E-01 -0.00000000000000E+00
-2.53164149785274E-01 -2.53164149785274E-01 -0.00000000000000E+00
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 8.93308E-04 5.56827E-04 (free atoms)
7.80576075679221E-04 -7.62177016609821E-04 2.51973123424217E-04
7.81229243475180E-04 8.93307599977076E-04 -2.24199876006228E-04
-2.05478671569387E-04 1.62286104456210E-04 -9.82839198981913E-05
Kinetic energy of ions (ekin) [Ha]= 3.63234498361536E-03
Total energy (etotal) [Ha]= -1.68211304109318E+01
Difference of energy with previous step (new-old):
Absolute (Ha)= 6.62386E-04
Relative = 3.93774E-05
--- Iteration: ( 3/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 6, itime: 3, icycle: 1, }
solver: {iscf: 7, nstep: 25, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -16.820482867755 -1.682E+01 3.704E-09 9.126E-02 2.384E-03 1.549E-02
ETOT 2 -16.820492855692 -9.988E-06 1.833E-10 2.428E-02 3.237E-03 1.824E-02
ETOT 3 -16.820529079220 -3.622E-05 7.871E-07 1.629E-02 2.017E-03 1.641E-02
ETOT 4 -16.820534114651 -5.035E-06 5.097E-08 5.654E-03 4.713E-04 1.683E-02
ETOT 5 -16.820534154449 -3.980E-08 4.024E-10 3.403E-03 1.580E-05 1.684E-02
ETOT 6 -16.820534193457 -3.901E-08 5.769E-10 1.254E-03 3.439E-05 1.688E-02
ETOT 7 -16.820534195095 -1.638E-09 9.354E-11 5.106E-04 2.963E-06 1.688E-02
ETOT 8 -16.820534196646 -1.551E-09 3.000E-11 2.168E-04 4.747E-06 1.688E-02
At SCF step 8, forces are converged :
for the second time, max diff in force= 4.747E-06 < toldff= 1.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.19916460E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.19916460E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.34640006E-04 sigma(2 1)= -6.46886027E-07
--- !ResultsGS
iteration_state: {dtset: 6, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 20.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 20.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 20.0000000, ]
lattice_lengths: [ 20.00000, 20.00000, 20.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 8.0000000E+03
convergence: {deltae: -1.551E-09, res2: 2.168E-04, residm: 3.000E-11, diffor: 4.747E-06, }
etotal : -1.68205342E+01
entropy : 0.00000000E+00
fermie : -2.36881502E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.19916460E-04, -6.46886027E-07, 0.00000000E+00, ]
- [ -6.46886027E-07, 1.19916460E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.34640006E-04, ]
pressure_GPa: -3.6725E+00
xred :
- [ 1.2751E-01, 1.1967E-02, 0.0000E+00, H]
- [ 1.1967E-02, 1.2751E-01, 0.0000E+00, H]
- [ 1.5870E-02, 1.5870E-02, 0.0000E+00, O]
cartesian_forces: # hartree/bohr
- [ -1.68837601E-02, 1.75538071E-03, -0.00000000E+00, ]
- [ 1.75538071E-03, -1.68837601E-02, -0.00000000E+00, ]
- [ 1.51283794E-02, 1.51283794E-02, -0.00000000E+00, ]
force_length_stats: {min: 1.69747671E-02, max: 2.13947593E-02, mean: 1.84480978E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.20197439
2 2.00000 2.20197439
3 2.00000 5.76317691
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
2.55022093369766E+00 2.39345863012940E-01 0.00000000000000E+00
2.39345863012940E-01 2.55022093369766E+00 0.00000000000000E+00
3.17400462815353E-01 3.17400462815353E-01 0.00000000000000E+00
Reduced coordinates (xred)
1.27511046684883E-01 1.19672931506470E-02 0.00000000000000E+00
1.19672931506470E-02 1.27511046684883E-01 0.00000000000000E+00
1.58700231407676E-02 1.58700231407676E-02 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.68838E-02 1.07187E-02 (free atoms)
-1.68837601110227E-02 1.75538070624517E-03 -0.00000000000000E+00
1.75538070624517E-03 -1.68837601110227E-02 -0.00000000000000E+00
1.51283794047775E-02 1.51283794047775E-02 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
3.37675202220454E-01 -3.51076141249035E-02 -0.00000000000000E+00
-3.51076141249035E-02 3.37675202220454E-01 -0.00000000000000E+00
-3.02567588095550E-01 -3.02567588095550E-01 -0.00000000000000E+00
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 9.07539E-04 5.01433E-04 (free atoms)
4.50276328590006E-04 -9.07539178349963E-04 -4.67796603866127E-05
8.22583224100720E-04 3.84958608860192E-04 -5.99945919464014E-04
-8.32020659042745E-05 1.90627485877641E-04 -7.95146729756058E-05
Kinetic energy of ions (ekin) [Ha]= 2.75641163237930E-03
Total energy (etotal) [Ha]= -1.68205341966462E+01
Difference of energy with previous step (new-old):
Absolute (Ha)= 5.96214E-04
Relative = 3.54450E-05
--- Iteration: ( 4/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 6, itime: 4, icycle: 1, }
solver: {iscf: 7, nstep: 25, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -16.820739225584 -1.682E+01 4.055E-09 2.771E-01 3.619E-04 1.687E-02
ETOT 2 -16.820749638229 -1.041E-05 1.256E-09 1.675E-01 7.451E-03 9.909E-03
ETOT 3 -16.821005570346 -2.559E-04 3.221E-06 9.382E-03 4.128E-03 1.363E-02
ETOT 4 -16.821007741268 -2.171E-06 3.081E-08 3.405E-03 2.893E-04 1.337E-02
ETOT 5 -16.821007756901 -1.563E-08 5.105E-10 2.434E-03 1.035E-05 1.337E-02
ETOT 6 -16.821007835156 -7.825E-08 1.236E-09 7.171E-04 5.970E-05 1.331E-02
ETOT 7 -16.821007837129 -1.974E-09 8.212E-11 3.275E-04 8.251E-06 1.330E-02
ETOT 8 -16.821007837177 -4.756E-11 1.482E-11 1.546E-04 6.676E-07 1.330E-02
At SCF step 8, forces are converged :
for the second time, max diff in force= 6.676E-07 < toldff= 1.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.19445402E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.19445402E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.34667628E-04 sigma(2 1)= -4.33639531E-07
--- !ResultsGS
iteration_state: {dtset: 6, itime: 4, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 20.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 20.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 20.0000000, ]
lattice_lengths: [ 20.00000, 20.00000, 20.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 8.0000000E+03
convergence: {deltae: -4.756E-11, res2: 1.546E-04, residm: 1.482E-11, diffor: 6.676E-07, }
etotal : -1.68210078E+01
entropy : 0.00000000E+00
fermie : -2.37280942E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.19445402E-04, -4.33639531E-07, 0.00000000E+00, ]
- [ -4.33639531E-07, 1.19445402E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.34667628E-04, ]
pressure_GPa: -3.6635E+00
xred :
- [ 1.2732E-01, 1.2742E-02, 0.0000E+00, H]
- [ 1.2742E-02, 1.2732E-01, 0.0000E+00, H]
- [ 1.6352E-02, 1.6352E-02, 0.0000E+00, O]
cartesian_forces: # hartree/bohr
- [ -1.33008180E-02, 2.20281505E-03, -0.00000000E+00, ]
- [ 2.20281505E-03, -1.33008180E-02, -0.00000000E+00, ]
- [ 1.10980029E-02, 1.10980029E-02, -0.00000000E+00, ]
force_length_stats: {min: 1.34819937E-02, max: 1.56949463E-02, mean: 1.42196445E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.28152802
2 2.00000 2.28152802
3 2.00000 5.76783602
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
2.54635462126166E+00 2.54838927005753E-01 0.00000000000000E+00
2.54838927005753E-01 2.54635462126166E+00 0.00000000000000E+00
3.27044567906208E-01 3.27044567906208E-01 0.00000000000000E+00
Reduced coordinates (xred)
1.27317731063083E-01 1.27419463502877E-02 0.00000000000000E+00
1.27419463502877E-02 1.27317731063083E-01 0.00000000000000E+00
1.63522283953104E-02 1.63522283953104E-02 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.33008E-02 8.23178E-03 (free atoms)
-1.33008179914911E-02 2.20281504854797E-03 -0.00000000000000E+00
2.20281504854797E-03 -1.33008179914911E-02 -0.00000000000000E+00
1.10980029429431E-02 1.10980029429431E-02 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
2.66016359829821E-01 -4.40563009709594E-02 -0.00000000000000E+00
-4.40563009709594E-02 2.66016359829821E-01 -0.00000000000000E+00
-2.21960058858862E-01 -2.21960058858862E-01 -0.00000000000000E+00
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 1.04521E-03 5.60801E-04 (free atoms)
-5.35720661245236E-04 -7.52950254882962E-04 1.16324263491563E-04
1.04521384744596E-03 -6.32604295257544E-04 -6.18764650432919E-04
5.62598895904260E-05 2.89128401036660E-04 -2.70594747157187E-05
Kinetic energy of ions (ekin) [Ha]= 3.79580136873727E-03
Total energy (etotal) [Ha]= -1.68210078371769E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-4.73641E-04
Relative =-2.81581E-05
--- Iteration: ( 5/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 6, itime: 5, icycle: 1, }
solver: {iscf: 7, nstep: 25, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -16.816509853382 -1.682E+01 4.293E-08 6.183E+00 6.295E-03 7.006E-03
ETOT 2 -16.817851270350 -1.341E-03 1.169E-08 1.950E+00 3.421E-02 2.743E-02
ETOT 3 -16.821371652262 -3.520E-03 5.142E-05 4.311E-01 1.748E-02 9.948E-03
ETOT 4 -16.821417301248 -4.565E-05 4.679E-07 2.007E-01 1.342E-03 1.129E-02
ETOT 5 -16.821419682856 -2.382E-06 2.116E-08 1.201E-01 1.714E-04 1.142E-02
ETOT 6 -16.821421750578 -2.068E-06 3.695E-08 4.339E-02 3.262E-04 1.173E-02
ETOT 7 -16.821421815540 -6.496E-08 5.039E-09 1.810E-02 2.600E-05 1.176E-02
ETOT 8 -16.821421820493 -4.953E-09 9.418E-10 7.870E-03 6.505E-06 1.175E-02
ETOT 9 -16.821421834524 -1.403E-08 3.642E-10 2.999E-03 2.478E-05 1.178E-02
ETOT 10 -16.821421836858 -2.334E-09 1.078E-10 6.264E-04 1.035E-05 1.179E-02
ETOT 11 -16.821421835689 1.169E-09 2.985E-11 1.387E-04 9.817E-06 1.180E-02
ETOT 12 -16.821421836833 -1.143E-09 3.267E-11 1.347E-05 1.332E-05 1.178E-02
ETOT 13 -16.821421836946 -1.136E-10 6.518E-12 3.097E-06 5.254E-06 1.179E-02
ETOT 14 -16.821421836957 -1.098E-11 1.815E-12 5.750E-07 3.224E-06 1.179E-02
At SCF step 14, forces are converged :
for the second time, max diff in force= 3.224E-06 < toldff= 1.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.15985925E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.15985925E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.34956661E-04 sigma(2 1)= 8.88421066E-07
--- !ResultsGS
iteration_state: {dtset: 6, itime: 5, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 20.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 20.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 20.0000000, ]
lattice_lengths: [ 20.00000, 20.00000, 20.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 8.0000000E+03
convergence: {deltae: -1.098E-11, res2: 5.750E-07, residm: 1.815E-12, diffor: 3.224E-06, }
etotal : -1.68214218E+01
entropy : 0.00000000E+00
fermie : -2.39652222E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.15985925E-04, 8.88421066E-07, 0.00000000E+00, ]
- [ 8.88421066E-07, 1.15985925E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.34956661E-04, ]
pressure_GPa: -3.5985E+00
xred :
- [ 1.2204E-01, 1.4078E-02, 0.0000E+00, H]
- [ 1.4078E-02, 1.2204E-01, 0.0000E+00, H]
- [ 1.7229E-02, 1.7229E-02, 0.0000E+00, O]
cartesian_forces: # hartree/bohr
- [ 1.06025785E-02, 1.18349458E-03, -0.00000000E+00, ]
- [ 1.18349458E-03, 1.06025785E-02, -0.00000000E+00, ]
- [ -1.17860731E-02, -1.17860731E-02, -0.00000000E+00, ]
force_length_stats: {min: 1.06684268E-02, max: 1.66680244E-02, mean: 1.26682927E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.54575755
2 2.00000 2.54575755
3 2.00000 5.88865699
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
2.44076938427074E+00 2.81559661363730E-01 0.00000000000000E+00
2.81559661363730E-01 2.44076938427074E+00 0.00000000000000E+00
3.44585136447364E-01 3.44585136447364E-01 0.00000000000000E+00
Reduced coordinates (xred)
1.22038469213537E-01 1.40779830681865E-02 0.00000000000000E+00
1.40779830681865E-02 1.22038469213537E-01 0.00000000000000E+00
1.72292568223682E-02 1.72292568223682E-02 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.17861E-02 7.49410E-03 (free atoms)
1.06025784906187E-02 1.18349457845179E-03 -0.00000000000000E+00
1.18349457845179E-03 1.06025784906187E-02 -0.00000000000000E+00
-1.17860730690705E-02 -1.17860730690705E-02 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-2.12051569812374E-01 -2.36698915690359E-02 -0.00000000000000E+00
-2.36698915690359E-02 -2.12051569812374E-01 -0.00000000000000E+00
2.35721461381409E-01 2.35721461381409E-01 0.00000000000000E+00
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 1.60212E-03 8.47803E-04 (free atoms)
-1.42214746002780E-03 -2.45274120806485E-04 1.99734851667038E-04
1.17450604207153E-03 -1.60211846596095E-03 -5.03929354130824E-04
7.69667966014405E-05 3.59301256065426E-04 1.05659651938679E-04
Kinetic energy of ions (ekin) [Ha]= 7.94034585092880E-03
Total energy (etotal) [Ha]= -1.68214218369571E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-4.14000E-04
Relative =-2.46118E-05
--- Iteration: ( 6/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 6, itime: 6, icycle: 1, }
solver: {iscf: 7, nstep: 25, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -16.812174589113 -1.681E+01 2.392E-08 5.676E+00 3.759E-03 1.436E-02
ETOT 2 -16.813979702670 -1.805E-03 4.975E-09 1.399E+00 3.478E-02 4.685E-02
ETOT 3 -16.816638968623 -2.659E-03 4.266E-05 3.867E-01 1.654E-02 3.174E-02
ETOT 4 -16.816678570462 -3.960E-05 4.667E-07 1.773E-01 1.326E-03 3.296E-02
ETOT 5 -16.816680792684 -2.222E-06 2.156E-08 1.031E-01 1.966E-04 3.316E-02
ETOT 6 -16.816682409634 -1.617E-06 3.038E-08 3.872E-02 3.105E-04 3.347E-02
ETOT 7 -16.816682463883 -5.425E-08 4.932E-09 1.643E-02 1.735E-05 3.349E-02
ETOT 8 -16.816682472861 -8.978E-09 1.190E-09 6.775E-03 1.862E-06 3.349E-02
ETOT 9 -16.816682484999 -1.214E-08 3.494E-10 2.613E-03 2.799E-05 3.351E-02
ETOT 10 -16.816682486695 -1.696E-09 1.004E-10 5.766E-04 7.349E-06 3.352E-02
ETOT 11 -16.816682485538 1.157E-09 3.327E-11 1.276E-04 1.107E-05 3.353E-02
ETOT 12 -16.816682486659 -1.121E-09 2.725E-11 1.312E-05 1.425E-05 3.352E-02
ETOT 13 -16.816682486756 -9.738E-11 5.471E-12 3.162E-06 5.829E-06 3.352E-02
ETOT 14 -16.816682486783 -2.672E-11 2.068E-12 5.569E-07 3.446E-06 3.352E-02
At SCF step 14, forces are converged :
for the second time, max diff in force= 3.446E-06 < toldff= 1.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.12401011E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.12401011E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.35403490E-04 sigma(2 1)= 2.41350186E-06
--- !ResultsGS
iteration_state: {dtset: 6, itime: 6, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 20.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 20.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 20.0000000, ]
lattice_lengths: [ 20.00000, 20.00000, 20.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 8.0000000E+03
convergence: {deltae: -2.672E-11, res2: 5.569E-07, residm: 2.068E-12, diffor: 3.446E-06, }
etotal : -1.68166825E+01
entropy : 0.00000000E+00
fermie : -2.41599252E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.12401011E-04, 2.41350186E-06, 0.00000000E+00, ]
- [ 2.41350186E-06, 1.12401011E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.35403490E-04, ]
pressure_GPa: -3.5325E+00
xred :
- [ 1.1720E-01, 1.5559E-02, 0.0000E+00, H]
- [ 1.5559E-02, 1.1720E-01, 0.0000E+00, H]
- [ 1.8087E-02, 1.8087E-02, 0.0000E+00, O]
cartesian_forces: # hartree/bohr
- [ 3.35187174E-02, -1.48037689E-03, -0.00000000E+00, ]
- [ -1.48037689E-03, 3.35187174E-02, -0.00000000E+00, ]
- [ -3.20383405E-02, -3.20383405E-02, -0.00000000E+00, ]
force_length_stats: {min: 3.35513924E-02, max: 4.53090557E-02, mean: 3.74706135E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.85654468
2 2.00000 2.85654468
3 2.00000 6.02523035
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
2.34394726638565E+00 3.11171660733462E-01 0.00000000000000E+00
3.11171660733462E-01 2.34394726638565E+00 0.00000000000000E+00
3.61734188956348E-01 3.61734188956348E-01 0.00000000000000E+00
Reduced coordinates (xred)
1.17197363319282E-01 1.55585830366731E-02 0.00000000000000E+00
1.55585830366731E-02 1.17197363319282E-01 0.00000000000000E+00
1.80867094478174E-02 1.80867094478174E-02 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.35187E-02 2.18691E-02 (free atoms)
3.35187174195380E-02 -1.48037689188383E-03 -0.00000000000000E+00
-1.48037689188383E-03 3.35187174195380E-02 -0.00000000000000E+00
-3.20383405276542E-02 -3.20383405276542E-02 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-6.70374348390760E-01 2.96075378376767E-02 -0.00000000000000E+00
2.96075378376766E-02 -6.70374348390760E-01 -0.00000000000000E+00
6.40766810553083E-01 6.40766810553083E-01 0.00000000000000E+00
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 1.78968E-03 7.84786E-04 (free atoms)
-1.09014153465872E-03 -1.37908230441147E-05 2.46985897069730E-05
8.48181905035300E-04 -1.78968060635872E-03 -5.39288863899752E-04
1.15318013741603E-05 3.36872329001544E-04 1.64254647475539E-04
Kinetic energy of ions (ekin) [Ha]= 7.01333544849677E-03
Total energy (etotal) [Ha]= -1.68166824867830E+01
Difference of energy with previous step (new-old):
Absolute (Ha)= 4.73935E-03
Relative = 2.81785E-04
--- Iteration: ( 7/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 6, itime: 7, icycle: 1, }
solver: {iscf: 7, nstep: 25, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -16.811263107966 -1.681E+01 3.047E-09 1.361E+00 3.521E-03 3.650E-02
ETOT 2 -16.811747735851 -4.846E-04 7.929E-10 2.899E-01 1.758E-02 5.300E-02
ETOT 3 -16.812302914572 -5.552E-04 9.070E-06 9.549E-02 7.968E-03 4.574E-02
ETOT 4 -16.812313460437 -1.055E-05 1.497E-07 4.274E-02 6.963E-04 4.638E-02
ETOT 5 -16.812313981962 -5.215E-07 7.195E-09 2.435E-02 9.822E-05 4.648E-02
ETOT 6 -16.812314354913 -3.730E-07 7.739E-09 8.811E-03 1.576E-04 4.664E-02
ETOT 7 -16.812314366154 -1.124E-08 1.243E-09 3.729E-03 5.057E-06 4.664E-02
ETOT 8 -16.812314367732 -1.578E-09 2.688E-10 1.613E-03 1.575E-06 4.664E-02
At SCF step 8, forces are converged :
for the second time, max diff in force= 1.575E-06 < toldff= 1.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.10131687E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.10131687E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.35762959E-04 sigma(2 1)= 3.35680688E-06
--- !ResultsGS
iteration_state: {dtset: 6, itime: 7, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 20.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 20.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 20.0000000, ]
lattice_lengths: [ 20.00000, 20.00000, 20.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 8.0000000E+03
convergence: {deltae: -1.578E-09, res2: 1.613E-03, residm: 2.688E-10, diffor: 1.575E-06, }
etotal : -1.68123144E+01
entropy : 0.00000000E+00
fermie : -2.42599820E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.10131687E-04, 3.35680688E-06, 0.00000000E+00, ]
- [ 3.35680688E-06, 1.10131687E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.35762959E-04, ]
pressure_GPa: -3.4916E+00
xred :
- [ 1.1489E-01, 1.6850E-02, 0.0000E+00, H]
- [ 1.6850E-02, 1.1489E-01, 0.0000E+00, H]
- [ 1.8505E-02, 1.8505E-02, 0.0000E+00, O]
cartesian_forces: # hartree/bohr
- [ 4.66405183E-02, -4.60707840E-03, -0.00000000E+00, ]
- [ -4.60707840E-03, 4.66405183E-02, -0.00000000E+00, ]
- [ -4.20334399E-02, -4.20334399E-02, -0.00000000E+00, ]
force_length_stats: {min: 4.68675060E-02, max: 5.94442608E-02, mean: 5.10597576E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 3.00808716
2 2.00000 3.00808716
3 2.00000 6.09098527
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
2.29779271083582E+00 3.37006650849092E-01 0.00000000000000E+00
3.37006650849092E-01 2.29779271083582E+00 0.00000000000000E+00
3.70094106400055E-01 3.70094106400055E-01 0.00000000000000E+00
Reduced coordinates (xred)
1.14889635541791E-01 1.68503325424546E-02 0.00000000000000E+00
1.68503325424546E-02 1.14889635541791E-01 0.00000000000000E+00
1.85047053200028E-02 1.85047053200028E-02 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.66405E-02 2.96774E-02 (free atoms)
4.66405183145903E-02 -4.60707840386508E-03 -0.00000000000000E+00
-4.60707840386508E-03 4.66405183145903E-02 -0.00000000000000E+00
-4.20334399107253E-02 -4.20334399107253E-02 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-9.32810366291807E-01 9.21415680773016E-02 -0.00000000000000E+00
9.21415680773016E-02 -9.32810366291807E-01 -0.00000000000000E+00
8.40668798214505E-01 8.40668798214505E-01 0.00000000000000E+00
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 7.04548E-04 4.01237E-04 (free atoms)
7.04548008675224E-04 -1.77895847404712E-04 8.71734718561584E-05
3.57603715846908E-04 -5.39815551384914E-04 -6.41212453950048E-04
-1.14439998051126E-04 1.88351344438077E-04 1.85149342915834E-04
Kinetic energy of ions (ekin) [Ha]= 2.46319074777741E-03
Total energy (etotal) [Ha]= -1.68123143677320E+01
Difference of energy with previous step (new-old):
Absolute (Ha)= 4.36812E-03
Relative = 2.59783E-04
--- Iteration: ( 8/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 6, itime: 8, icycle: 1, }
solver: {iscf: 7, nstep: 25, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -16.814861259665 -1.681E+01 1.447E-08 6.749E+00 8.812E-03 3.991E-02
ETOT 2 -16.816463308506 -1.602E-03 1.116E-08 1.984E+00 3.641E-02 4.928E-03
ETOT 3 -16.820089223999 -3.626E-03 4.963E-05 4.370E-01 1.794E-02 2.143E-02
ETOT 4 -16.820125604855 -3.638E-05 4.452E-07 2.237E-01 1.192E-03 2.024E-02
ETOT 5 -16.820127490263 -1.885E-06 1.643E-08 1.498E-01 1.119E-04 2.015E-02
ETOT 6 -16.820130254426 -2.764E-06 6.199E-08 4.620E-02 3.975E-04 1.975E-02
ETOT 7 -16.820130312206 -5.778E-08 4.343E-09 2.135E-02 6.641E-06 1.975E-02
ETOT 8 -16.820130349201 -3.699E-08 1.250E-09 9.011E-03 2.072E-05 1.973E-02
ETOT 9 -16.820130365592 -1.639E-08 4.858E-10 3.231E-03 2.196E-05 1.971E-02
ETOT 10 -16.820130369162 -3.571E-09 1.523E-10 6.628E-04 1.406E-05 1.970E-02
ETOT 11 -16.820130369212 -4.967E-11 1.502E-11 1.346E-04 1.707E-06 1.970E-02
ETOT 12 -16.820130369291 -7.881E-11 5.622E-12 1.390E-05 5.840E-07 1.970E-02
At SCF step 12, forces are converged :
for the second time, max diff in force= 5.840E-07 < toldff= 1.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.15093495E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.15093495E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.35021752E-04 sigma(2 1)= 1.66728335E-06
--- !ResultsGS
iteration_state: {dtset: 6, itime: 8, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 20.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 20.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 20.0000000, ]
lattice_lengths: [ 20.00000, 20.00000, 20.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 8.0000000E+03
convergence: {deltae: -7.881E-11, res2: 1.390E-05, residm: 5.622E-12, diffor: 5.840E-07, }
etotal : -1.68201304E+01
entropy : 0.00000000E+00
fermie : -2.40426115E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.15093495E-04, 1.66728335E-06, 0.00000000E+00, ]
- [ 1.66728335E-06, 1.15093495E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.35021752E-04, ]
pressure_GPa: -3.5816E+00
xred :
- [ 1.2161E-01, 1.6790E-02, 0.0000E+00, H]
- [ 1.6790E-02, 1.2161E-01, 0.0000E+00, H]
- [ 1.8405E-02, 1.8405E-02, 0.0000E+00, O]
cartesian_forces: # hartree/bohr
- [ 1.94288258E-02, 2.66839944E-04, -0.00000000E+00, ]
- [ 2.66839944E-04, 1.94288258E-02, -0.00000000E+00, ]
- [ -1.96956658E-02, -1.96956658E-02, -0.00000000E+00, ]
force_length_stats: {min: 1.94306582E-02, max: 2.78538777E-02, mean: 2.22383980E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.60273439
2 2.00000 2.60273439
3 2.00000 5.94581817
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
2.43226841925134E+00 3.35799665427372E-01 0.00000000000000E+00
3.35799665427372E-01 2.43226841925134E+00 0.00000000000000E+00
3.68107662089123E-01 3.68107662089123E-01 0.00000000000000E+00
Reduced coordinates (xred)
1.21613420962567E-01 1.67899832713686E-02 0.00000000000000E+00
1.67899832713686E-02 1.21613420962567E-01 0.00000000000000E+00
1.84053831044562E-02 1.84053831044562E-02 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.96957E-02 1.30424E-02 (free atoms)
1.94288258320546E-02 2.66839944462786E-04 -0.00000000000000E+00
2.66839944462788E-04 1.94288258320546E-02 -0.00000000000000E+00
-1.96956657765174E-02 -1.96956657765174E-02 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-3.88576516641092E-01 -5.33679888925572E-03 -0.00000000000000E+00
-5.33679888925577E-03 -3.88576516641092E-01 -0.00000000000000E+00
3.93913315530347E-01 3.93913315530347E-01 0.00000000000000E+00
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 2.87646E-03 1.16049E-03 (free atoms)
2.87645974357597E-03 -2.23777362980132E-04 8.82204022180707E-05
-1.18053625132852E-04 1.76978545475524E-03 -7.39215628448466E-04
-2.15523546838430E-04 -5.41112088177032E-06 2.23264672092723E-04
Kinetic energy of ions (ekin) [Ha]= 1.24512774984119E-02
Total energy (etotal) [Ha]= -1.68201303692910E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-7.81600E-03
Relative =-4.64789E-04
--- Iteration: ( 9/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 6, itime: 9, icycle: 1, }
solver: {iscf: 7, nstep: 25, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -16.793885484561 -1.679E+01 3.056E-07 2.630E+01 3.064E-02 1.121E-02
ETOT 2 -16.791502067850 2.383E-03 2.597E-07 1.336E+01 5.888E-02 6.365E-02
ETOT 3 -16.813338856818 -2.184E-02 2.697E-04 1.890E+00 3.324E-02 3.454E-02
ETOT 4 -16.813480680842 -1.418E-04 1.345E-06 1.045E+00 1.794E-03 3.602E-02
ETOT 5 -16.813491338390 -1.066E-05 5.206E-08 7.162E-01 2.041E-04 3.622E-02
ETOT 6 -16.813505192089 -1.385E-05 2.074E-07 2.378E-01 6.377E-04 3.685E-02
ETOT 7 -16.813505928941 -7.369E-07 2.020E-08 9.716E-02 9.197E-05 3.694E-02
ETOT 8 -16.813506218517 -2.896E-07 5.699E-09 4.341E-02 8.192E-05 3.702E-02
ETOT 9 -16.813506252982 -3.447E-08 1.204E-09 1.485E-02 4.610E-06 3.703E-02
ETOT 10 -16.813506270528 -1.755E-08 4.813E-10 2.956E-03 2.681E-05 3.705E-02
ETOT 11 -16.813506256843 1.369E-08 3.485E-10 7.668E-04 2.928E-05 3.702E-02
ETOT 12 -16.813506266137 -9.295E-09 5.793E-10 1.582E-04 4.301E-05 3.706E-02
ETOT 13 -16.813506271409 -5.271E-09 1.454E-10 1.984E-05 2.067E-05 3.704E-02
ETOT 14 -16.813506271966 -5.566E-10 3.642E-11 4.599E-06 5.268E-06 3.704E-02
ETOT 15 -16.813506271982 -1.691E-11 5.006E-12 5.919E-07 2.236E-07 3.704E-02
At SCF step 15, forces are converged :
for the second time, max diff in force= 2.236E-07 < toldff= 1.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.23438867E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.23438867E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.34250046E-04 sigma(2 1)= -8.97463156E-07
--- !ResultsGS
iteration_state: {dtset: 6, itime: 9, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 20.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 20.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 20.0000000, ]
lattice_lengths: [ 20.00000, 20.00000, 20.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 8.0000000E+03
convergence: {deltae: -1.691E-11, res2: 5.919E-07, residm: 5.006E-12, diffor: 2.236E-07, }
etotal : -1.68135063E+01
entropy : 0.00000000E+00
fermie : -2.34524755E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.23438867E-04, -8.97463156E-07, 0.00000000E+00, ]
- [ -8.97463156E-07, 1.23438867E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.34250046E-04, ]
pressure_GPa: -3.7377E+00
xred :
- [ 1.3577E-01, 1.5628E-02, 0.0000E+00, H]
- [ 1.5628E-02, 1.3577E-01, 0.0000E+00, H]
- [ 1.7524E-02, 1.7524E-02, 0.0000E+00, O]
cartesian_forces: # hartree/bohr
- [ -3.70427979E-02, 4.02573143E-03, -0.00000000E+00, ]
- [ 4.02573143E-03, -3.70427979E-02, -0.00000000E+00, ]
- [ 3.30170664E-02, 3.30170664E-02, -0.00000000E+00, ]
force_length_stats: {min: 3.72609096E-02, max: 4.66931831E-02, mean: 4.04050008E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.89134030
2 2.00000 1.89134030
3 2.00000 5.64557354
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
2.71541399289585E+00 3.12550004037767E-01 0.00000000000000E+00
3.12550004037767E-01 2.71541399289585E+00 0.00000000000000E+00
3.50471673975531E-01 3.50471673975531E-01 0.00000000000000E+00
Reduced coordinates (xred)
1.35770699644792E-01 1.56275002018883E-02 0.00000000000000E+00
1.56275002018883E-02 1.35770699644792E-01 0.00000000000000E+00
1.75235836987766E-02 1.75235836987766E-02 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.70428E-02 2.34687E-02 (free atoms)
-3.70427978574970E-02 4.02573142902848E-03 -0.00000000000000E+00
4.02573142902848E-03 -3.70427978574970E-02 -0.00000000000000E+00
3.30170664284685E-02 3.30170664284685E-02 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
7.40855957149941E-01 -8.05146285805695E-02 -0.00000000000000E+00
-8.05146285805695E-02 7.40855957149941E-01 -0.00000000000000E+00
-6.60341328569371E-01 -6.60341328569371E-01 -0.00000000000000E+00
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 4.57515E-03 1.96372E-03 (free atoms)
4.57515184660301E-03 -2.16438924087842E-04 5.70565070989839E-05
-4.52401880580871E-04 3.61254133730732E-03 -5.43578224123801E-04
-2.89952680777267E-04 -1.76407314100172E-04 2.40385014372870E-04
Kinetic energy of ions (ekin) [Ha]= 3.42470016573865E-02
Total energy (etotal) [Ha]= -1.68135062719824E+01
Difference of energy with previous step (new-old):
Absolute (Ha)= 6.62410E-03
Relative = 3.93897E-04
--- Iteration: (10/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 6, itime: 10, icycle: 1, }
solver: {iscf: 7, nstep: 25, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -16.752217544449 -1.675E+01 3.347E-07 2.864E+01 2.868E-02 6.572E-02
ETOT 2 -16.732925072941 1.929E-02 1.591E-07 2.865E+01 5.245E-02 1.122E-01
ETOT 3 -16.773679144516 -4.075E-02 4.511E-04 2.018E+00 3.395E-02 8.237E-02
ETOT 4 -16.773859313917 -1.802E-04 1.257E-06 1.110E+00 1.680E-03 8.384E-02
ETOT 5 -16.773869287455 -9.974E-06 2.544E-08 7.918E-01 1.255E-04 8.396E-02
ETOT 6 -16.773885716416 -1.643E-05 1.478E-07 2.749E-01 5.307E-04 8.449E-02
ETOT 7 -16.773887001352 -1.285E-06 1.470E-08 1.065E-01 1.274E-04 8.461E-02
ETOT 8 -16.773887424000 -4.226E-07 4.861E-09 5.160E-02 8.145E-05 8.469E-02
ETOT 9 -16.773887487924 -6.392E-08 1.410E-09 1.563E-02 2.615E-05 8.472E-02
ETOT 10 -16.773887499554 -1.163E-08 2.547E-10 3.275E-03 1.852E-05 8.473E-02
ETOT 11 -16.773887450878 4.868E-08 8.511E-10 1.130E-03 4.090E-05 8.469E-02
ETOT 12 -16.773887491949 -4.107E-08 1.154E-09 2.151E-04 5.234E-05 8.474E-02
ETOT 13 -16.773887500399 -8.449E-09 2.738E-10 4.287E-05 1.960E-05 8.472E-02
ETOT 14 -16.773887501463 -1.065E-09 6.347E-11 5.335E-06 5.040E-06 8.473E-02
ETOT 15 -16.773887501493 -2.949E-11 7.960E-12 1.280E-06 3.308E-07 8.473E-02
At SCF step 15, forces are converged :
for the second time, max diff in force= 3.308E-07 < toldff= 1.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.31768973E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.31768973E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.32959159E-04 sigma(2 1)= -2.40560387E-06
--- !ResultsGS
iteration_state: {dtset: 6, itime: 10, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 20.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 20.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 20.0000000, ]
lattice_lengths: [ 20.00000, 20.00000, 20.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 8.0000000E+03
convergence: {deltae: -2.949E-11, res2: 1.280E-06, residm: 7.960E-12, diffor: 3.308E-07, }
etotal : -1.67738875E+01
entropy : 0.00000000E+00
fermie : -2.29536536E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.31768973E-04, -2.40560387E-06, 0.00000000E+00, ]
- [ -2.40560387E-06, 1.31768973E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.32959159E-04, ]
pressure_GPa: -3.8884E+00
xred :
- [ 1.5044E-01, 1.4591E-02, 0.0000E+00, H]
- [ 1.4591E-02, 1.5044E-01, 0.0000E+00, H]
- [ 1.6767E-02, 1.6767E-02, 0.0000E+00, O]
cartesian_forces: # hartree/bohr
- [ -8.47287957E-02, 4.30499969E-03, -0.00000000E+00, ]
- [ 4.30499969E-03, -8.47287957E-02, -0.00000000E+00, ]
- [ 8.04237960E-02, 8.04237960E-02, -0.00000000E+00, ]
force_length_stats: {min: 8.48380919E-02, max: 1.13736423E-01, mean: 9.44708690E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.32688180
2 2.00000 1.32688180
3 2.00000 5.45827857
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
3.00884301602279E+00 2.91822554674455E-01 0.00000000000000E+00
2.91822554674455E-01 3.00884301602279E+00 0.00000000000000E+00
3.35342647639020E-01 3.35342647639020E-01 0.00000000000000E+00
Reduced coordinates (xred)
1.50442150801139E-01 1.45911277337227E-02 0.00000000000000E+00
1.45911277337227E-02 1.50442150801139E-01 0.00000000000000E+00
1.67671323819510E-02 1.67671323819510E-02 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 8.47288E-02 5.51069E-02 (free atoms)
-8.47287957132010E-02 4.30499968952594E-03 -0.00000000000000E+00
4.30499968952594E-03 -8.47287957132010E-02 -0.00000000000000E+00
8.04237960236751E-02 8.04237960236751E-02 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
1.69457591426402E+00 -8.60999937905187E-02 -0.00000000000000E+00
-8.60999937905187E-02 1.69457591426402E+00 -0.00000000000000E+00
-1.60847592047350E+00 -1.60847592047350E+00 -0.00000000000000E+00
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 3.87971E-03 1.65138E-03 (free atoms)
3.87970930472513E-03 -3.01973753030042E-04 2.69494056891007E-04
-2.35737473915327E-04 3.00553743237263E-03 -2.85344563870374E-04
-2.34040588994476E-04 -2.00325032287381E-04 2.49971494348975E-04
Kinetic energy of ions (ekin) [Ha]= 2.46983108774809E-02
Total energy (etotal) [Ha]= -1.67738875014930E+01
Difference of energy with previous step (new-old):
Absolute (Ha)= 3.96188E-02
Relative = 2.35915E-03
fconv : WARNING -
ntime= 10 was not enough Broyd/MD steps to converge gradients:
max grad (force/stress) = 8.4729E-02 > tolmxf= 5.0000E-05 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 32.070E-13; max= 79.597E-13
reduced coordinates (array xred) for 3 atoms
0.150442150801 0.014591127734 0.000000000000
0.014591127734 0.150442150801 0.000000000000
0.016767132382 0.016767132382 0.000000000000
rms dE/dt= 1.1022E+00; max dE/dt= 1.7024E+00; dE/dt below (all hartree)
1 1.702422445651 -0.078253462404 0.000000000000
2 -0.078253462404 1.702422445651 0.000000000000
3 -1.600629389086 -1.600629389086 0.000000000000
cartesian coordinates (angstrom) at end:
1 1.59221114830445 0.15442584488623 0.00000000000000
2 0.15442584488623 1.59221114830445 0.00000000000000
3 0.17745568619880 0.17745568619880 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.08472879571320 0.00430499968953 -0.00000000000000
2 0.00430499968953 -0.08472879571320 -0.00000000000000
3 0.08042379602368 0.08042379602368 -0.00000000000000
frms,max,avg= 5.5106944E-02 8.4728796E-02 -3.923E-04 -3.923E-04 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -4.35692948736531 0.22137196607731 -0.00000000000000
2 0.22137196607731 -4.35692948736531 -0.00000000000000
3 4.13555752128800 4.13555752128800 -0.00000000000000
frms,max,avg= 2.8337128E+00 4.3569295E+00 -2.017E-02 -2.017E-02 0.000E+00 e/A
length scales= 20.000000000000 20.000000000000 20.000000000000 bohr
= 10.583544171800 10.583544171800 10.583544171800 angstroms
prteigrs : about to open file t88o_DS6_EIG
Fermi (or HOMO) energy (hartree) = -0.22954 Average Vxc (hartree)= -0.02610
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-1.02639 -0.35432 -0.34681 -0.22954 -0.10749
--- !EnergyTerms
iteration_state : {dtset: 6, itime: 10, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 8.81639282605463E+00
hartree : 1.36024693100132E+01
xc : -4.31319532173212E+00
Ewald energy : 2.35346056177849E-01
psp_core : 1.66149645181518E-03
local_psp : -3.77905379725759E+01
non_local_psp : 2.67397610411753E+00
total_energy : -1.67738875014930E+01
total_energy_eV : -4.56440691627582E+02
band_energy : -3.91410817948665E+00
...
rms coord change= 1.3252E-02 atom, delta coord (reduced):
1 0.027942150801 0.002891127734 0.000000000000
2 0.002891127734 0.027942150801 0.000000000000
3 0.001067132382 0.001067132382 0.000000000000
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.31768973E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.31768973E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.32959159E-04 sigma(2 1)= -2.40560387E-06
-Cartesian components of stress tensor (GPa) [Pressure= -3.8884E+00 GPa]
- sigma(1 1)= 3.87677637E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 3.87677637E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 3.91179286E+00 sigma(2 1)= -7.07752974E-02
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 2.0000000000E+01 2.0000000000E+01 2.0000000000E+01 Bohr
amu 1.00794000E+00 1.59994000E+01
delayperm 200
ecut 1.00000000E+01 Hartree
etotal1 -1.6821792797E+01
etotal2 -1.6821792618E+01
etotal3 -1.6821792867E+01
etotal4 -1.6821792867E+01
etotal5 -1.6518622501E+01
etotal6 -1.6773887501E+01
fcart1 -1.0297925456E-04 -5.6536581993E-05 -0.0000000000E+00
-5.6536581993E-05 -1.0297925456E-04 -0.0000000000E+00
1.5951583656E-04 1.5951583656E-04 -0.0000000000E+00
fcart2 1.1743193700E-05 1.1239788158E-05 -0.0000000000E+00
1.1239788158E-05 1.1743193700E-05 -0.0000000000E+00
-2.2982981858E-05 -2.2982981858E-05 -0.0000000000E+00
fcart3 5.2422396411E-06 -4.0224318640E-06 -0.0000000000E+00
-4.0224318640E-06 5.2422396411E-06 -0.0000000000E+00
-1.2198077771E-06 -1.2198077771E-06 -0.0000000000E+00
fcart4 1.0949604122E-05 -1.1635571202E-06 -0.0000000000E+00
-1.1635571202E-06 1.0949604122E-05 -0.0000000000E+00
-9.7860470014E-06 -9.7860470014E-06 -0.0000000000E+00
fcart5 7.1346238051E-01 -1.6572476862E-02 -0.0000000000E+00
-1.6572476862E-02 7.1346238051E-01 -0.0000000000E+00
-6.9688990365E-01 -6.9688990365E-01 -0.0000000000E+00
fcart6 -8.4728795713E-02 4.3049996895E-03 -0.0000000000E+00
4.3049996895E-03 -8.4728795713E-02 -0.0000000000E+00
8.0423796024E-02 8.0423796024E-02 -0.0000000000E+00
- fftalg 512
friction 1.50000000E-03
getwfk1 0
getwfk2 1
getwfk3 1
getwfk4 1
getwfk5 1
getwfk6 1
ionmov1 0
ionmov2 1
ionmov3 2
ionmov4 3
ionmov5 8
ionmov6 9
istwfk 2
jdtset 1 2 3 4 5 6
kptrlatt 1 0 0 0 1 0 0 0 1
kptrlen 2.00000000E+04
mdtemp 3.00000000E+02 1.00000000E+01
P mkmem 1
natom 3
nband 5
ndtset 6
ngfft 60 60 60
nkpt 1
nstep 25
nsym 4
ntime 10
ntypat 2
occ 2.000000 2.000000 2.000000 2.000000 0.000000
optforces 1
spgroup 38
strten1 1.1731246735E-04 1.1731246735E-04 1.3486440129E-04
0.0000000000E+00 0.0000000000E+00 2.1873335282E-07
strten2 1.1730054388E-04 1.1730054388E-04 1.3486760489E-04
0.0000000000E+00 0.0000000000E+00 2.1509825579E-07
strten3 1.1729964971E-04 1.1729964971E-04 1.3486634903E-04
0.0000000000E+00 0.0000000000E+00 2.1726852102E-07
strten4 1.1729886943E-04 1.1729886943E-04 1.3486635573E-04
0.0000000000E+00 0.0000000000E+00 2.1718827576E-07
strten5 1.7711709917E-05 1.7711709917E-05 1.6132770011E-04
0.0000000000E+00 0.0000000000E+00 -1.3934914050E-05
strten6 1.3176897282E-04 1.3176897282E-04 1.3295915934E-04
0.0000000000E+00 0.0000000000E+00 -2.4056038679E-06
symrel 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 -1
0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
toldff 1.00000000E-05
typat 1 1 2
vel1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
vel2 3.9363283354E-07 2.5963495658E-07 -0.0000000000E+00
2.5963495658E-07 3.9363283354E-07 -0.0000000000E+00
1.4564077075E-08 1.4564077075E-08 -0.0000000000E+00
vel3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
vel4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
vel5 -5.6604944629E-03 1.0104546810E-03 8.5007601809E-05
-5.2643884323E-04 -7.1993301682E-03 -4.4865261870E-04
6.7454216479E-04 4.8964412516E-04 1.1694984987E-04
vel6 3.8797093047E-03 -3.0197375303E-04 2.6949405689E-04
-2.3573747392E-04 3.0055374324E-03 -2.8534456387E-04
-2.3404058899E-04 -2.0032503229E-04 2.4997149435E-04
vis 5.00000000E+01
xangst1 1.2964841610E+00 1.2382746681E-01 0.0000000000E+00
1.2382746681E-01 1.2964841610E+00 0.0000000000E+00
1.6616164350E-01 1.6616164350E-01 0.0000000000E+00
xangst2 1.2963940004E+00 1.2370594877E-01 0.0000000000E+00
1.2370594877E-01 1.2963940004E+00 0.0000000000E+00
1.6633775456E-01 1.6633775456E-01 0.0000000000E+00
xangst3 1.2963860872E+00 1.2376875539E-01 0.0000000000E+00
1.2376875539E-01 1.2963860872E+00 0.0000000000E+00
1.6631842873E-01 1.6631842873E-01 0.0000000000E+00
xangst4 1.2963807429E+00 1.2376555604E-01 0.0000000000E+00
1.2376555604E-01 1.2963807429E+00 0.0000000000E+00
1.6632697239E-01 1.6632697239E-01 0.0000000000E+00
xangst5 9.8974067270E-01 3.4146597187E-01 0.0000000000E+00
3.4146597187E-01 9.8974067270E-01 0.0000000000E+00
2.6636273733E-01 2.6636273733E-01 0.0000000000E+00
xangst6 1.5922111483E+00 1.5442584489E-01 0.0000000000E+00
1.5442584489E-01 1.5922111483E+00 0.0000000000E+00
1.7745568620E-01 1.7745568620E-01 0.0000000000E+00
xcart1 2.4500000000E+00 2.3400000000E-01 0.0000000000E+00
2.3400000000E-01 2.4500000000E+00 0.0000000000E+00
3.1400000000E-01 3.1400000000E-01 0.0000000000E+00
xcart2 2.4498296212E+00 2.3377036418E-01 0.0000000000E+00
2.3377036418E-01 2.4498296212E+00 0.0000000000E+00
3.1433280167E-01 3.1433280167E-01 0.0000000000E+00
xcart3 2.4498146674E+00 2.3388905150E-01 0.0000000000E+00
2.3388905150E-01 2.4498146674E+00 0.0000000000E+00
3.1429628114E-01 3.1429628114E-01 0.0000000000E+00
xcart4 2.4498045681E+00 2.3388300560E-01 0.0000000000E+00
2.3388300560E-01 2.4498045681E+00 0.0000000000E+00
3.1431242633E-01 3.1431242633E-01 0.0000000000E+00
xcart5 1.8703388140E+00 6.4527717053E-01 0.0000000000E+00
6.4527717053E-01 1.8703388140E+00 0.0000000000E+00
5.0335262556E-01 5.0335262556E-01 0.0000000000E+00
xcart6 3.0088430160E+00 2.9182255467E-01 0.0000000000E+00
2.9182255467E-01 3.0088430160E+00 0.0000000000E+00
3.3534264764E-01 3.3534264764E-01 0.0000000000E+00
xred1 1.2250000000E-01 1.1700000000E-02 0.0000000000E+00
1.1700000000E-02 1.2250000000E-01 0.0000000000E+00
1.5700000000E-02 1.5700000000E-02 0.0000000000E+00
xred2 1.2249148106E-01 1.1688518209E-02 0.0000000000E+00
1.1688518209E-02 1.2249148106E-01 0.0000000000E+00
1.5716640084E-02 1.5716640084E-02 0.0000000000E+00
xred3 1.2249073337E-01 1.1694452575E-02 0.0000000000E+00
1.1694452575E-02 1.2249073337E-01 0.0000000000E+00
1.5714814057E-02 1.5714814057E-02 0.0000000000E+00
xred4 1.2249022840E-01 1.1694150280E-02 0.0000000000E+00
1.1694150280E-02 1.2249022840E-01 0.0000000000E+00
1.5715621316E-02 1.5715621316E-02 0.0000000000E+00
xred5 9.3516940699E-02 3.2263858527E-02 0.0000000000E+00
3.2263858527E-02 9.3516940699E-02 0.0000000000E+00
2.5167631278E-02 2.5167631278E-02 0.0000000000E+00
xred6 1.5044215080E-01 1.4591127734E-02 0.0000000000E+00
1.4591127734E-02 1.5044215080E-01 0.0000000000E+00
1.6767132382E-02 1.6767132382E-02 0.0000000000E+00
znucl 1.00000 8.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
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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= 38.7 wall= 43.4
================================================================================
Calculation completed.
.Delivered 8 WARNINGs and 19 COMMENTs to log file.
+Overall time at end (sec) : cpu= 38.7 wall= 43.4
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