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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_t87/t87.abi
- output file -> t87.abo
- root for input files -> t87i
- root for output files -> t87o
DATASET 1 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 16 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 0 ntypat = 1
occopt = 3 xclevel = 1
- mband = 6 mffmem = 1 mkmem = 1
mpw = 90 nfft = 4096 nkpt = 1
================================================================================
P This job should need less than 2.322 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.010 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
DATASET 2 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 8 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 16 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 0 ntypat = 1
occopt = 3 xclevel = 1
- mband = 6 mffmem = 1 mkmem = 1
mpw = 90 nfft = 4096 nkpt = 1
================================================================================
P This job should need less than 2.322 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.010 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
DATASET 3 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 9 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 16 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 0 ntypat = 1
occopt = 3 xclevel = 1
- mband = 6 mffmem = 1 mkmem = 1
mpw = 90 nfft = 4096 nkpt = 1
================================================================================
P This job should need less than 2.322 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.010 Mbytes ; DEN or POT disk file : 0.033 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 8.0000000000E+00 8.0000000000E+00 8.0000000000E+00 Bohr
amu 7.25900000E+01
delayperm1 0
delayperm2 0
delayperm3 200000
diemac 1.00000000E+00
diemix 3.33000000E-01
dtion 2.00000000E+02
ecut 4.00000000E+00 Hartree
- fftalg 512
friction1 1.00000000E-03
friction2 1.00000000E-03
friction3 1.50000000E-03
getwfk1 0
getwfk2 1
getwfk3 1
ionmov1 0
ionmov2 8
ionmov3 9
istwfk 2
ixc 7
jdtset 1 2 3
kptopt 0
mdtemp 1.00000000E+03 5.00000000E+02
mdwall1 1.00000000E+04 Bohr
mdwall2 1.00000000E+04 Bohr
mdwall3 1.00000000E+00 Bohr
P mkmem 1
natom 2
nband 6
ndtset 3
ngfft 16 16 16
nkpt 1
nline 10
noseinert1 1.00000000E+05
noseinert2 1.00001000E+05
noseinert3 1.00000000E+05
nstep 50
nsym 1
ntime 10
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
occopt 3
spgroup 1
tolvrs 1.00000000E-05
tsmear 2.00000000E-03 Hartree
typat 1 1
xangst 1.0583544172E+00 2.1167088344E+00 2.1167088344E+00
3.4872778046E+00 2.1167088344E+00 2.1167088344E+00
xcart 2.0000000000E+00 4.0000000000E+00 4.0000000000E+00
6.5900000000E+00 4.0000000000E+00 4.0000000000E+00
xred 2.5000000000E-01 5.0000000000E-01 5.0000000000E-01
8.2375000000E-01 5.0000000000E-01 5.0000000000E-01
znucl 32.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 1, mband: 6, nsppol: 1, nspinor: 1, nspden: 1, mpw: 90, }
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 2.00000000E-03, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 8.0000000 0.0000000 0.0000000 G(1)= 0.1250000 0.0000000 0.0000000
R(2)= 0.0000000 8.0000000 0.0000000 G(2)= 0.0000000 0.1250000 0.0000000
R(3)= 0.0000000 0.0000000 8.0000000 G(3)= 0.0000000 0.0000000 0.1250000
Unit cell volume ucvol= 5.1200000E+02 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= 16 16 16
ecut(hartree)= 4.000 => boxcut(ratio)= 2.22144
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 4.934802 Hartrees makes boxcut=2
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/32ge_lda.fhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/32ge_lda.fhi
- Germanium, fhi98PP : Troullier Martins-type, LDA PW+x, l=1 local
- 32.00000 4.00000 140700 znucl, zion, pspdat
6 7 1 1 529 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
1.024700 amesh (Hamman grid)
pspatm : epsatm= 21.87011590
--- l ekb(1:nproj) -->
0 8.047411
pspatm: atomic psp has been read and splines computed
3.49921854E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 179.000 179.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 50, nline: 10, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -7.5418873391894 -7.542E+00 4.325E-03 5.641E+00
ETOT 2 -7.5621658870686 -2.028E-02 7.089E-09 5.365E-01
ETOT 3 -7.5635881816718 -1.422E-03 9.793E-06 2.336E-01
ETOT 4 -7.5633267768950 2.614E-04 1.974E-05 7.677E-02
ETOT 5 -7.5641070927259 -7.803E-04 3.546E-07 9.643E-03
ETOT 6 -7.5641511564731 -4.406E-05 6.676E-07 8.033E-03
ETOT 7 -7.5641672788780 -1.612E-05 4.475E-07 5.798E-04
ETOT 8 -7.5641675953517 -3.165E-07 6.062E-09 2.012E-04
ETOT 9 -7.5641677848316 -1.895E-07 1.987E-09 1.199E-04
ETOT 10 -7.5641689635842 -1.179E-06 5.238E-10 2.629E-06
At SCF step 10 vres2 = 2.63E-06 < tolvrs= 1.00E-05 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.73925338E-03 sigma(3 2)= -4.76455105E-09
sigma(2 2)= 1.70813564E-04 sigma(3 1)= 9.34015728E-09
sigma(3 3)= 1.70820326E-04 sigma(2 1)= -1.13470174E-08
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 8.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 8.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 8.0000000, ]
lattice_lengths: [ 8.00000, 8.00000, 8.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 5.1200000E+02
convergence: {deltae: -1.179E-06, res2: 2.629E-06, residm: 5.238E-10, diffor: null, }
etotal : -7.56416896E+00
entropy : 0.00000000E+00
fermie : -7.80691979E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.73925338E-03, -1.13470174E-08, 9.34015728E-09, ]
- [ -1.13470174E-08, 1.70813564E-04, -4.76455105E-09, ]
- [ 9.34015728E-09, -4.76455105E-09, 1.70820326E-04, ]
pressure_GPa: 1.3706E+01
xred :
- [ 2.5000E-01, 5.0000E-01, 5.0000E-01, Ge]
- [ 8.2375E-01, 5.0000E-01, 5.0000E-01, Ge]
cartesian_forces: # hartree/bohr
- [ 2.95789843E-01, -6.70433360E-06, 5.51301114E-06, ]
- [ -2.95789843E-01, 6.70433360E-06, -5.51301114E-06, ]
force_length_stats: {min: 2.95789843E-01, max: 2.95789843E-01, mean: 2.95789843E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.73878381
2 2.00000 1.77760374
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 20.928E-11; max= 52.379E-11
reduced coordinates (array xred) for 2 atoms
0.250000000000 0.500000000000 0.500000000000
0.823750000000 0.500000000000 0.500000000000
rms dE/dt= 1.3662E+00; max dE/dt= 2.3664E+00; dE/dt below (all hartree)
1 -2.366268983406 0.000053203895 -0.000044564511
2 2.366368499223 -0.000054065443 0.000043643667
cartesian coordinates (angstrom) at end:
1 1.05835441718000 2.11670883436000 2.11670883436000
2 3.48727780460810 2.11670883436000 2.11670883436000
cartesian forces (hartree/bohr) at end:
1 0.29578984266430 -0.00000670433360 0.00000551301114
2 -0.29578984266430 0.00000670433360 -0.00000551301114
frms,max,avg= 1.7077435E-01 2.9578984E-01 -6.220E-06 5.385E-08 5.755E-08 h/b
cartesian forces (eV/Angstrom) at end:
1 15.21012398110170 -0.00034475066597 0.00028349040705
2 -15.21012398110170 0.00034475066597 -0.00028349040705
frms,max,avg= 8.7815692E+00 1.5210124E+01 -3.198E-04 2.769E-06 2.959E-06 e/A
length scales= 8.000000000000 8.000000000000 8.000000000000 bohr
= 4.233417668720 4.233417668720 4.233417668720 angstroms
prteigrs : about to open file t87o_DS1_EIG
Fermi (or HOMO) energy (hartree) = -0.07807 Average Vxc (hartree)= -0.24500
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 6, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.44744 -0.16319 -0.08007 -0.08007 -0.07838 0.07523
occupation numbers for kpt# 1
2.00000 2.00000 1.46160 1.46149 1.07692 0.00000
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 3.17778092154980E+00
hartree : 1.72504819347080E+00
xc : -2.30275607942004E+00
Ewald energy : -5.67622870921320E+00
psp_core : 6.83441121903981E-01
local_psp : -5.22328037159236E+00
non_local_psp : 5.92466307787542E-02
internal : -7.55674829252227E+00
'-kT*entropy' : -7.42067106197333E-03
total_energy : -7.56416896358424E+00
total_energy_eV : -2.05831505249989E+02
band_energy : -1.53969086364428E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.73925338E-03 sigma(3 2)= -4.76455105E-09
sigma(2 2)= 1.70813564E-04 sigma(3 1)= 9.34015728E-09
sigma(3 3)= 1.70820326E-04 sigma(2 1)= -1.13470174E-08
-Cartesian components of stress tensor (GPa) [Pressure= 1.3706E+01 GPa]
- sigma(1 1)= -5.11705924E+01 sigma(3 2)= -1.40177908E-04
- sigma(2 2)= 5.02550771E+00 sigma(3 1)= 2.74796868E-04
- sigma(3 3)= 5.02570667E+00 sigma(2 1)= -3.33840722E-04
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 2, nkpt: 1, mband: 6, nsppol: 1, nspinor: 1, nspden: 1, mpw: 90, }
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 2.00000000E-03, }
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: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 8.0000000 0.0000000 0.0000000 G(1)= 0.1250000 0.0000000 0.0000000
R(2)= 0.0000000 8.0000000 0.0000000 G(2)= 0.0000000 0.1250000 0.0000000
R(3)= 0.0000000 0.0000000 8.0000000 G(3)= 0.0000000 0.0000000 0.1250000
Unit cell volume ucvol= 5.1200000E+02 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= 16 16 16
ecut(hartree)= 4.000 => boxcut(ratio)= 2.22144
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 4.934802 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t87o_DS1_WFK
_setup2: Arith. and geom. avg. npw (full set) are 179.000 179.000
================================================================================
=== [ionmov= 8] Verlet algorithm with a nose-hoover thermostat
================================================================================
--- Iteration: ( 1/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 50, nline: 10, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -7.5641688991962 -7.564E+00 3.613E-15 1.432E-05
ETOT 2 -7.5641688401796 5.902E-08 7.988E-15 1.079E-05
ETOT 3 -7.5641689101431 -6.996E-08 1.719E-10 5.013E-06
At SCF step 3 vres2 = 5.01E-06 < tolvrs= 1.00E-05 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.73861484E-03 sigma(3 2)= -1.64653416E-09
sigma(2 2)= 1.70701066E-04 sigma(3 1)= -1.07714358E-07
sigma(3 3)= 1.70702190E-04 sigma(2 1)= 1.38976474E-07
--- !ResultsGS
iteration_state: {dtset: 2, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 8.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 8.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 8.0000000, ]
lattice_lengths: [ 8.00000, 8.00000, 8.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 5.1200000E+02
convergence: {deltae: -6.996E-08, res2: 5.013E-06, residm: 1.719E-10, diffor: null, }
etotal : -7.56416891E+00
entropy : 0.00000000E+00
fermie : -7.80716988E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.73861484E-03, 1.38976474E-07, -1.07714358E-07, ]
- [ 1.38976474E-07, 1.70701066E-04, -1.64653416E-09, ]
- [ -1.07714358E-07, -1.64653416E-09, 1.70702190E-04, ]
pressure_GPa: 1.3702E+01
xred :
- [ 2.5000E-01, 5.0000E-01, 5.0000E-01, Ge]
- [ 8.2375E-01, 5.0000E-01, 5.0000E-01, Ge]
cartesian_forces: # hartree/bohr
- [ 2.95740860E-01, 8.27437595E-05, -6.41287786E-05, ]
- [ -2.95740860E-01, -8.27437595E-05, 6.41287786E-05, ]
force_length_stats: {min: 2.95740879E-01, max: 2.95740879E-01, mean: 2.95740879E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.73877156
2 2.00000 1.77755939
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
2.00000000000000E+00 4.00000000000000E+00 4.00000000000000E+00
6.59000000000000E+00 4.00000000000000E+00 4.00000000000000E+00
Reduced coordinates (xred)
2.50000000000000E-01 5.00000000000000E-01 5.00000000000000E-01
8.23750000000000E-01 5.00000000000000E-01 5.00000000000000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.95741E-01 1.70746E-01 (free atoms)
2.95740860245562E-01 8.27437594837097E-05 -6.41287786402685E-05
-2.95740860245562E-01 -8.27437594837097E-05 6.41287786402685E-05
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-2.36592688196450E+00 -6.61950075869678E-04 5.13030229122148E-04
2.36592688196450E+00 6.61950075869678E-04 -5.13030229122148E-04
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
Kinetic energy of ions (ekin) [Ha]= 0.00000000000000E+00
Total energy (etotal) [Ha]= -7.56416891014310E+00
--- Iteration: ( 2/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 2, icycle: 1, }
solver: {iscf: 7, nstep: 50, nline: 10, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -7.5862088732380 -7.586E+00 6.641E-09 2.133E+00
ETOT 2 -7.5836759646410 2.533E-03 1.858E-10 1.425E+00
ETOT 3 -7.5961448766692 -1.247E-02 1.678E-06 3.264E-01
ETOT 4 -7.5996270084969 -3.482E-03 2.714E-06 8.692E-03
ETOT 5 -7.5997047190780 -7.771E-05 2.294E-08 1.460E-03
ETOT 6 -7.5996964322905 8.287E-06 9.685E-09 9.254E-04
ETOT 7 -7.5997049341050 -8.502E-06 4.367E-09 1.322E-04
ETOT 8 -7.5997059507638 -1.017E-06 1.559E-09 3.199E-05
ETOT 9 -7.5997061207334 -1.700E-07 1.660E-10 1.460E-05
ETOT 10 -7.5997062735127 -1.528E-07 1.094E-11 1.408E-06
At SCF step 10 vres2 = 1.41E-06 < tolvrs= 1.00E-05 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.84723699E-03 sigma(3 2)= -3.92653723E-07
sigma(2 2)= 2.98384283E-04 sigma(3 1)= -8.56388856E-06
sigma(3 3)= 3.00481951E-04 sigma(2 1)= -3.17458704E-05
--- !ResultsGS
iteration_state: {dtset: 2, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 8.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 8.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 8.0000000, ]
lattice_lengths: [ 8.00000, 8.00000, 8.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 5.1200000E+02
convergence: {deltae: -1.528E-07, res2: 1.408E-06, residm: 1.094E-11, diffor: null, }
etotal : -7.59970627E+00
entropy : 0.00000000E+00
fermie : -7.43482604E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.84723699E-03, -3.17458704E-05, -8.56388856E-06, ]
- [ -3.17458704E-05, 2.98384283E-04, -3.92653723E-07, ]
- [ -8.56388856E-06, -3.92653723E-07, 3.00481951E-04, ]
pressure_GPa: 1.2243E+01
xred :
- [ 2.5930E-01, 5.0619E-01, 5.0048E-01, Ge]
- [ 8.1567E-01, 4.9502E-01, 4.9747E-01, Ge]
cartesian_forces: # hartree/bohr
- [ 2.11544500E-01, 9.01265538E-03, 2.42841050E-03, ]
- [ -2.11544500E-01, -9.01265538E-03, -2.42841050E-03, ]
force_length_stats: {min: 2.11750327E-01, max: 2.11750327E-01, mean: 2.11750327E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.77358753
2 2.00000 1.68739141
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
2.07442740809285E+00 4.04952101178598E+00 4.00383195021570E+00
6.52535390411568E+00 3.96017252984598E+00 3.97973429228805E+00
Reduced coordinates (xred)
2.59303426011606E-01 5.06190126473247E-01 5.00478993776962E-01
8.15669238014460E-01 4.95021566230747E-01 4.97466786536007E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.11545E-01 1.22254E-01 (free atoms)
2.11544500468621E-01 9.01265537614750E-03 2.42841050411217E-03
-2.11544500468621E-01 -9.01265537614750E-03 -2.42841050411217E-03
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-1.69235600374897E+00 -7.21012430091800E-02 -1.94272840328973E-02
1.69235600374897E+00 7.21012430091800E-02 1.94272840328973E-02
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 5.90870E-04 3.54292E-04 (free atoms)
5.90869715876003E-04 2.45685979763870E-04 1.89583763097698E-05
-5.42354460612908E-04 -1.97606066082378E-04 -1.00469723955658E-04
Kinetic energy of ions (ekin) [Ha]= 4.98289666886696E-02
Total energy (etotal) [Ha]= -7.59970627351268E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-3.55374E-02
Relative =-4.68711E-03
--- Iteration: ( 3/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 3, icycle: 1, }
solver: {iscf: 7, nstep: 50, nline: 10, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -7.6291169679638 -7.629E+00 5.305E-08 3.245E+00
ETOT 2 -7.6371596924173 -8.043E-03 5.571E-10 8.348E-01
ETOT 3 -7.6396523708303 -2.493E-03 2.518E-05 3.093E-01
ETOT 4 -7.6424460757441 -2.794E-03 1.304E-05 7.910E-03
ETOT 5 -7.6424628415754 -1.677E-05 5.127E-08 2.558E-03
ETOT 6 -7.6424653300026 -2.488E-06 1.650E-08 7.661E-04
ETOT 7 -7.6424730556014 -7.726E-06 5.687E-09 7.131E-05
ETOT 8 -7.6424735300688 -4.745E-07 3.160E-09 1.247E-05
ETOT 9 -7.6424736152025 -8.513E-08 2.388E-10 2.980E-07
At SCF step 9 vres2 = 2.98E-07 < tolvrs= 1.00E-05 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.01906050E-03 sigma(3 2)= -1.61659418E-06
sigma(2 2)= 4.69546607E-04 sigma(3 1)= -4.67681973E-06
sigma(3 3)= 4.72363137E-04 sigma(2 1)= -1.73389915E-05
--- !ResultsGS
iteration_state: {dtset: 2, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 8.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 8.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 8.0000000, ]
lattice_lengths: [ 8.00000, 8.00000, 8.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 5.1200000E+02
convergence: {deltae: -8.513E-08, res2: 2.980E-07, residm: 2.388E-10, diffor: null, }
etotal : -7.64247362E+00
entropy : 0.00000000E+00
fermie : -6.77530301E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ -2.01906050E-03, -1.73389915E-05, -4.67681973E-06, ]
- [ -1.73389915E-05, 4.69546607E-04, -1.61659418E-06, ]
- [ -4.67681973E-06, -1.61659418E-06, 4.72363137E-04, ]
pressure_GPa: 1.0564E+01
xred :
- [ 2.7954E-01, 5.1228E-01, 5.0095E-01, Ge]
- [ 7.9663E-01, 4.9012E-01, 4.9498E-01, Ge]
cartesian_forces: # hartree/bohr
- [ 5.88942305E-02, 1.45129726E-02, 3.88236587E-03, ]
- [ -5.88942305E-02, -1.45129726E-02, -3.88236587E-03, ]
force_length_stats: {min: 6.07801738E-02, max: 6.07801738E-02, mean: 6.07801738E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.72979521
2 2.00000 1.77062951
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
2.23634788635040E+00 4.09827439190555E+00 4.00758335052391E+00
6.37305821575484E+00 3.92095757356705E+00 3.95981211041774E+00
Reduced coordinates (xred)
2.79543485793800E-01 5.12284298988193E-01 5.00947918815489E-01
7.96632276969355E-01 4.90119696695881E-01 4.94976513802217E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.88942E-02 3.50914E-02 (free atoms)
5.88942304926300E-02 1.45129725719608E-02 3.88236586698247E-03
-5.88942304926300E-02 -1.45129725719608E-02 -3.88236586698247E-03
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-4.71153843941040E-01 -1.16103780575687E-01 -3.10589269358598E-02
4.71153843941040E-01 1.16103780575687E-01 3.10589269358598E-02
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 9.34137E-04 5.42710E-04 (free atoms)
9.34136677696826E-04 2.41445008992380E-04 1.98416722448089E-05
-8.87766731418515E-04 -1.95491153810409E-04 -9.77486479149481E-05
Kinetic energy of ions (ekin) [Ha]= 1.16921159909130E-01
Total energy (etotal) [Ha]= -7.64247361520253E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-4.27673E-02
Relative =-5.61171E-03
--- Iteration: ( 4/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 4, icycle: 1, }
solver: {iscf: 7, nstep: 50, nline: 10, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -7.6058902334323 -7.606E+00 1.820E-07 5.894E+00
ETOT 2 -7.6179991120426 -1.211E-02 2.325E-09 1.374E+00
ETOT 3 -7.6252023597456 -7.203E-03 2.579E-05 6.281E-01
ETOT 4 -7.6311732485941 -5.971E-03 1.004E-05 4.489E-02
ETOT 5 -7.6313717876387 -1.985E-04 4.193E-08 2.053E-02
ETOT 6 -7.6312312624805 1.405E-04 4.065E-07 2.399E-02
ETOT 7 -7.6313648096815 -1.335E-04 5.364E-08 1.174E-02
ETOT 8 -7.6314799129643 -1.151E-04 1.532E-07 9.836E-04
ETOT 9 -7.6314879600027 -8.047E-06 3.414E-09 1.334E-04
ETOT 10 -7.6314889362354 -9.762E-07 1.849E-09 2.740E-05
ETOT 11 -7.6314891921946 -2.560E-07 2.452E-10 6.096E-07
At SCF step 11 vres2 = 6.10E-07 < tolvrs= 1.00E-05 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.97812264E-03 sigma(3 2)= -3.57267979E-06
sigma(2 2)= 4.15391781E-04 sigma(3 1)= 1.44398216E-05
sigma(3 3)= 4.24832402E-04 sigma(2 1)= 5.35532904E-05
--- !ResultsGS
iteration_state: {dtset: 2, itime: 4, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 8.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 8.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 8.0000000, ]
lattice_lengths: [ 8.00000, 8.00000, 8.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 5.1200000E+02
convergence: {deltae: -2.560E-07, res2: 6.096E-07, residm: 2.452E-10, diffor: null, }
etotal : -7.63148919E+00
entropy : 0.00000000E+00
fermie : -6.95610562E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.97812264E-03, 5.35532904E-05, 1.44398216E-05, ]
- [ 5.35532904E-05, 4.15391781E-04, -3.57267979E-06, ]
- [ 1.44398216E-05, -3.57267979E-06, 4.24832402E-04, ]
pressure_GPa: 1.1159E+01
xred :
- [ 3.0601E-01, 5.1826E-01, 5.0147E-01, Ge]
- [ 7.7128E-01, 4.8525E-01, 4.9258E-01, Ge]
cartesian_forces: # hartree/bohr
- [ -1.21940384E-01, 2.30327199E-02, 6.14996216E-03, ]
- [ 1.21940384E-01, -2.30327199E-02, -6.14996216E-03, ]
force_length_stats: {min: 1.24248885E-01, max: 1.24248885E-01, mean: 1.24248885E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.75641996
2 2.00000 1.78826504
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
2.44808207917158E+00 4.14609901538293E+00 4.01176861911362E+00
6.17024721154828E+00 3.88197606832182E+00 3.94063483312207E+00
Reduced coordinates (xred)
3.06010259896447E-01 5.18262376922866E-01 5.01471077389203E-01
7.71280901443535E-01 4.85247008540227E-01 4.92579354140259E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.21940E-01 7.17351E-02 (free atoms)
-1.21940383745145E-01 2.30327198854090E-02 6.14996216352180E-03
1.21940383745145E-01 -2.30327198854090E-02 -6.14996216352180E-03
Gradient of E wrt nuclear positions in reduced coordinates (gred)
9.75523069961163E-01 -1.84261759083272E-01 -4.91996973081744E-02
-9.75523069961163E-01 1.84261759083272E-01 4.91996973081744E-02
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 1.01640E-03 5.89080E-04 (free atoms)
1.01639572336596E-03 2.30417183914918E-04 2.19833341429422E-05
-9.75289552396386E-04 -1.89679870645595E-04 -9.10465468194946E-05
Kinetic energy of ions (ekin) [Ha]= 1.37754907141331E-01
Total energy (etotal) [Ha]= -7.63148919219455E+00
Difference of energy with previous step (new-old):
Absolute (Ha)= 1.09844E-02
Relative = 1.43832E-03
--- Iteration: ( 5/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 5, icycle: 1, }
solver: {iscf: 7, nstep: 50, nline: 10, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -7.5091836734062 -7.509E+00 1.456E-07 1.274E+01
ETOT 2 -7.5468921029562 -3.771E-02 3.815E-09 2.932E-01
ETOT 3 -7.5440900745631 2.802E-03 6.813E-06 4.755E-01
ETOT 4 -7.5494624609488 -5.372E-03 3.849E-06 1.731E-02
ETOT 5 -7.5495065110823 -4.405E-05 1.938E-07 6.114E-03
ETOT 6 -7.5495287450227 -2.223E-05 6.435E-08 2.200E-03
ETOT 7 -7.5495457102153 -1.697E-05 7.508E-09 6.530E-04
ETOT 8 -7.5495522067638 -6.497E-06 3.304E-09 8.488E-05
ETOT 9 -7.5495529865640 -7.798E-07 1.662E-09 1.365E-06
At SCF step 9 vres2 = 1.37E-06 < tolvrs= 1.00E-05 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.80599920E-03 sigma(3 2)= -7.39029543E-06
sigma(2 2)= 1.11352684E-04 sigma(3 1)= 5.31083591E-05
sigma(3 3)= 1.48513867E-04 sigma(2 1)= 1.97195742E-04
--- !ResultsGS
iteration_state: {dtset: 2, itime: 5, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 8.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 8.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 8.0000000, ]
lattice_lengths: [ 8.00000, 8.00000, 8.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 5.1200000E+02
convergence: {deltae: -7.798E-07, res2: 1.365E-06, residm: 1.662E-09, diffor: null, }
etotal : -7.54955299E+00
entropy : 0.00000000E+00
fermie : -7.92936749E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.80599920E-03, 1.97195742E-04, 5.31083591E-05, ]
- [ 1.97195742E-04, 1.11352684E-04, -7.39029543E-06, ]
- [ 5.31083591E-05, -7.39029543E-06, 1.48513867E-04, ]
pressure_GPa: 1.5163E+01
xred :
- [ 3.3036E-01, 5.2381E-01, 5.0205E-01, Ge]
- [ 7.4787E-01, 4.8064E-01, 4.9042E-01, Ge]
cartesian_forces: # hartree/bohr
- [ -3.35667336E-01, 4.14633165E-02, 1.11209688E-02, ]
- [ 3.35667336E-01, -4.14633165E-02, -1.11209688E-02, ]
force_length_stats: {min: 3.38401305E-01, max: 3.38401305E-01, mean: 3.38401305E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.81493335
2 2.00000 1.79538052
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
2.64290617569679E+00 4.19044126547151E+00 4.01637668418108E+00
5.98294239479628E+00 3.84508562530881E+00 3.92339349168994E+00
Reduced coordinates (xred)
3.30363271962098E-01 5.23805158183939E-01 5.02047085522636E-01
7.47867799349535E-01 4.80635703163601E-01 4.90424186461242E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.35667E-01 1.95376E-01 (free atoms)
-3.35667335963740E-01 4.14633164638899E-02 1.11209687680729E-02
3.35667335963740E-01 -4.14633164638899E-02 -1.11209687680729E-02
Gradient of E wrt nuclear positions in reduced coordinates (gred)
2.68533868770992E+00 -3.31706531711119E-01 -8.89677501445836E-02
-2.68533868770992E+00 3.31706531711119E-01 8.89677501445836E-02
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 7.82976E-04 4.58119E-04 (free atoms)
7.82975970190904E-04 2.12279263630161E-04 2.45803204729592E-05
-7.49599359572125E-04 -1.79202151104849E-04 -8.06569606273851E-05
Kinetic energy of ions (ekin) [Ha]= 8.33132552218839E-02
Total energy (etotal) [Ha]= -7.54955298656404E+00
Difference of energy with previous step (new-old):
Absolute (Ha)= 8.19362E-02
Relative = 1.07945E-02
--- Iteration: ( 6/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 6, icycle: 1, }
solver: {iscf: 7, nstep: 50, nline: 10, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -7.4317248174657 -7.432E+00 1.425E-08 7.165E+00
ETOT 2 -7.4517195401584 -1.999E-02 1.731E-09 3.698E-01
ETOT 3 -7.4534194540277 -1.700E-03 5.054E-06 2.359E-01
ETOT 4 -7.4555521357091 -2.133E-03 2.666E-06 1.620E-02
ETOT 5 -7.4556668638343 -1.147E-04 9.696E-08 2.260E-03
ETOT 6 -7.4555996341777 6.723E-05 3.592E-08 7.435E-03
ETOT 7 -7.4556595593515 -5.993E-05 1.530E-08 1.813E-03
ETOT 8 -7.4556782463980 -1.869E-05 1.112E-08 1.144E-05
ETOT 9 -7.4556780366947 2.097E-07 1.981E-09 3.931E-05
ETOT 10 -7.4556782801667 -2.435E-07 1.200E-09 2.343E-07
At SCF step 10 vres2 = 2.34E-07 < tolvrs= 1.00E-05 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.14945773E-03 sigma(3 2)= -1.48144478E-05
sigma(2 2)= -5.74059977E-05 sigma(3 1)= 1.03021448E-04
sigma(3 3)= 1.31807748E-05 sigma(2 1)= 3.83163175E-04
--- !ResultsGS
iteration_state: {dtset: 2, itime: 6, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 8.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 8.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 8.0000000, ]
lattice_lengths: [ 8.00000, 8.00000, 8.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 5.1200000E+02
convergence: {deltae: -2.435E-07, res2: 2.343E-07, residm: 1.200E-09, diffor: null, }
etotal : -7.45567828E+00
entropy : 0.00000000E+00
fermie : -8.62225917E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ -2.14945773E-03, 3.83163175E-04, 1.03021448E-04, ]
- [ 3.83163175E-04, -5.74059977E-05, -1.48144478E-05, ]
- [ 1.03021448E-04, -1.48144478E-05, 1.31807748E-05, ]
pressure_GPa: 2.1513E+01
xred :
- [ 3.4516E-01, 5.2888E-01, 5.0270E-01, Ge]
- [ 7.3380E-01, 4.7629E-01, 4.8855E-01, Ge]
cartesian_forces: # hartree/bohr
- [ -5.25191627E-01, 6.90064992E-02, 1.85545352E-02, ]
- [ 5.25191627E-01, -6.90064992E-02, -1.85545352E-02, ]
force_length_stats: {min: 5.30030577E-01, max: 5.30030577E-01, mean: 5.30030577E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.90516187
2 2.00000 1.93230476
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
2.76127246724794E+00 4.23101072083499E+00 4.02160074730280E+00
5.87040746771943E+00 3.81029520787988E+00 3.90837204887112E+00
Reduced coordinates (xred)
3.45159058405992E-01 5.28876340104374E-01 5.02700093412851E-01
7.33800933464928E-01 4.76286900984984E-01 4.88546506108890E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.25192E-01 3.06013E-01 (free atoms)
-5.25191627093941E-01 6.90064992483951E-02 1.85545352414823E-02
5.25191627093941E-01 -6.90064992483951E-02 -1.85545352414823E-02
Gradient of E wrt nuclear positions in reduced coordinates (gred)
4.20153301675153E+00 -5.52051993987160E-01 -1.48436281931858E-01
-4.20153301675153E+00 5.52051993987160E-01 1.48436281931858E-01
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 2.95769E-04 2.00401E-04 (free atoms)
2.95768676487153E-04 2.04825516756312E-04 3.01967529855221E-05
-2.70266892144245E-04 -1.79552567386430E-04 -7.30427567402730E-05
Kinetic energy of ions (ekin) [Ha]= 1.59425312881573E-02
Total energy (etotal) [Ha]= -7.45567828016675E+00
Difference of energy with previous step (new-old):
Absolute (Ha)= 9.38747E-02
Relative = 1.25123E-02
--- Iteration: ( 7/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 7, icycle: 1, }
solver: {iscf: 7, nstep: 50, nline: 10, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -7.4604010518966 -7.460E+00 1.653E-09 4.336E-01
ETOT 2 -7.4616632048116 -1.262E-03 1.515E-10 2.932E-01
ETOT 3 -7.4641650785454 -2.502E-03 2.955E-06 1.030E-02
ETOT 4 -7.4642496367336 -8.456E-05 3.080E-08 2.233E-03
ETOT 5 -7.4642360087923 1.363E-05 2.294E-08 2.034E-03
ETOT 6 -7.4642545229398 -1.851E-05 1.170E-08 3.591E-04
ETOT 7 -7.4642574900808 -2.967E-06 1.302E-09 3.266E-05
ETOT 8 -7.4642573692044 1.209E-07 4.626E-10 3.426E-05
ETOT 9 -7.4642577076296 -3.384E-07 2.660E-10 1.111E-07
At SCF step 9 vres2 = 1.11E-07 < tolvrs= 1.00E-05 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.14008680E-03 sigma(3 2)= -2.03027990E-05
sigma(2 2)= -6.33377781E-05 sigma(3 1)= 1.18539523E-04
sigma(3 3)= 3.21734485E-05 sigma(2 1)= 4.41001981E-04
--- !ResultsGS
iteration_state: {dtset: 2, itime: 7, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 8.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 8.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 8.0000000, ]
lattice_lengths: [ 8.00000, 8.00000, 8.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 5.1200000E+02
convergence: {deltae: -3.384E-07, res2: 1.111E-07, residm: 2.660E-10, diffor: null, }
etotal : -7.46425771E+00
entropy : 0.00000000E+00
fermie : -8.57208079E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ -2.14008680E-03, 4.41001981E-04, 1.18539523E-04, ]
- [ 4.41001981E-04, -6.33377781E-05, -2.03027990E-05, ]
- [ 1.18539523E-04, -2.03027990E-05, 3.21734485E-05, ]
pressure_GPa: 2.1293E+01
xred :
- [ 3.4515E-01, 5.3405E-01, 5.0356E-01, Ge]
- [ 7.3435E-01, 4.7166E-01, 4.8677E-01, Ge]
cartesian_forces: # hartree/bohr
- [ -5.10781786E-01, 7.96826129E-02, 2.14043452E-02, ]
- [ 5.10781786E-01, -7.96826129E-02, -2.14043452E-02, ]
force_length_stats: {min: 5.17402646E-01, max: 5.17402646E-01, mean: 5.17402646E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.90934950
2 2.00000 1.92582332
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
2.76121364629165E+00 4.27237147217404E+00 4.02845538537529E+00
5.87483563793859E+00 3.77326459835424E+00 3.89417638899383E+00
Reduced coordinates (xred)
3.45151705786456E-01 5.34046434021755E-01 5.03556923171912E-01
7.34354454742323E-01 4.71658074794280E-01 4.86772048624229E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.10782E-01 2.98723E-01 (free atoms)
-5.10781785993002E-01 7.96826129449833E-02 2.14043451810514E-02
5.10781785993002E-01 -7.96826129449833E-02 -2.14043451810514E-02
Gradient of E wrt nuclear positions in reduced coordinates (gred)
4.08625428794402E+00 -6.37460903559867E-01 -1.71234761448411E-01
-4.08625428794402E+00 6.37460903559867E-01 1.71234761448411E-01
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 3.64876E-04 2.42739E-04 (free atoms)
-3.45853144496153E-04 2.25481600400599E-04 4.20527067412637E-05
3.64876008500802E-04 -2.06629434120975E-04 -7.40133606158990E-05
Kinetic energy of ions (ekin) [Ha]= 2.33903563652506E-02
Total energy (etotal) [Ha]= -7.46425770762963E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-8.57943E-03
Relative =-1.15006E-03
--- Iteration: ( 8/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 8, icycle: 1, }
solver: {iscf: 7, nstep: 50, nline: 10, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -7.5637133232064 -7.564E+00 3.859E-08 5.339E+00
ETOT 2 -7.5788892979732 -1.518E-02 2.007E-09 4.954E-01
ETOT 3 -7.5798324259412 -9.431E-04 4.931E-05 4.132E-02
ETOT 4 -7.5798862060690 -5.378E-05 5.870E-07 3.813E-02
ETOT 5 -7.5801555417439 -2.693E-04 3.351E-07 5.513E-03
ETOT 6 -7.5801873994175 -3.186E-05 5.435E-08 7.470E-04
ETOT 7 -7.5801855937564 1.806E-06 2.445E-08 5.720E-04
ETOT 8 -7.5801883205961 -2.727E-06 2.382E-08 1.055E-05
ETOT 9 -7.5801883109204 9.676E-09 1.877E-09 8.892E-06
At SCF step 9 vres2 = 8.89E-06 < tolvrs= 1.00E-05 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.83348458E-03 sigma(3 2)= -2.06480437E-05
sigma(2 2)= 1.59725126E-04 sigma(3 1)= 7.62118332E-05
sigma(3 3)= 2.21336785E-04 sigma(2 1)= 2.82270450E-04
--- !ResultsGS
iteration_state: {dtset: 2, itime: 8, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 8.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 8.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 8.0000000, ]
lattice_lengths: [ 8.00000, 8.00000, 8.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 5.1200000E+02
convergence: {deltae: 9.676E-09, res2: 8.892E-06, residm: 1.877E-09, diffor: null, }
etotal : -7.58018831E+00
entropy : 0.00000000E+00
fermie : -7.53156483E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.83348458E-03, 2.82270450E-04, 7.62118332E-05, ]
- [ 2.82270450E-04, 1.59725126E-04, -2.06480437E-05, ]
- [ 7.62118332E-05, -2.06480437E-05, 2.21336785E-04, ]
pressure_GPa: 1.4244E+01
xred :
- [ 3.2787E-01, 5.4015E-01, 5.0480E-01, Ge]
- [ 7.5204E-01, 4.6596E-01, 4.8485E-01, Ge]
cartesian_forces: # hartree/bohr
- [ -2.83411428E-01, 6.21341528E-02, 1.63593855E-02, ]
- [ 2.83411428E-01, -6.21341528E-02, -1.63593855E-02, ]
force_length_stats: {min: 2.90603372E-01, max: 2.90603372E-01, mean: 2.90603372E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.81884739
2 2.00000 1.75858293
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
2.62293120944948E+00 4.32120336099523E+00 4.03842182999931E+00
6.01635787111975E+00 3.72764343423149E+00 3.87876670462476E+00
Reduced coordinates (xred)
3.27866401181185E-01 5.40150420124404E-01 5.04802728749914E-01
7.52044733889968E-01 4.65955429278936E-01 4.84845838078095E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.83411E-01 1.67780E-01 (free atoms)
-2.83411428171277E-01 6.21341528179134E-02 1.63593854829457E-02
2.83411428171277E-01 -6.21341528179134E-02 -1.63593854829457E-02
Gradient of E wrt nuclear positions in reduced coordinates (gred)
2.26729142537022E+00 -4.97073222543307E-01 -1.30875083863566E-01
-2.26729142537022E+00 4.97073222543307E-01 1.30875083863566E-01
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 9.30749E-04 5.54359E-04 (free atoms)
-9.16962798560911E-04 2.59046873450325E-04 5.61774951800637E-05
9.30749283035670E-04 -2.45384099134844E-04 -7.93404141988890E-05
Kinetic energy of ions (ekin) [Ha]= 1.21994599217448E-01
Total energy (etotal) [Ha]= -7.58018831092040E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.15931E-01
Relative =-1.54117E-02
--- Iteration: ( 9/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 9, icycle: 1, }
solver: {iscf: 7, nstep: 50, nline: 10, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -7.6421251329707 -7.642E+00 2.684E-07 5.484E+00
ETOT 2 -7.6564444076255 -1.432E-02 2.355E-09 5.464E-01
ETOT 3 -7.6577997832356 -1.355E-03 1.028E-04 1.622E-02
ETOT 4 -7.6578197363308 -1.995E-05 3.680E-07 7.882E-03
ETOT 5 -7.6578706882203 -5.095E-05 7.184E-08 1.640E-03
ETOT 6 -7.6578699704886 7.177E-07 8.999E-09 5.011E-04
ETOT 7 -7.6578726486319 -2.678E-06 2.717E-09 1.517E-04
ETOT 8 -7.6578735252842 -8.767E-07 4.134E-10 9.227E-07
At SCF step 8 vres2 = 9.23E-07 < tolvrs= 1.00E-05 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.18292695E-03 sigma(3 2)= -2.29229405E-05
sigma(2 2)= 3.30960109E-04 sigma(3 1)= 1.63759243E-05
sigma(3 3)= 1.89547749E-04 sigma(2 1)= 6.03521768E-05
--- !ResultsGS
iteration_state: {dtset: 2, itime: 9, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 8.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 8.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 8.0000000, ]
lattice_lengths: [ 8.00000, 8.00000, 8.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 5.1200000E+02
convergence: {deltae: -8.767E-07, res2: 9.227E-07, residm: 4.134E-10, diffor: null, }
etotal : -7.65787353E+00
entropy : 0.00000000E+00
fermie : -6.02695326E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.18292695E-03, 6.03521768E-05, 1.63759243E-05, ]
- [ 6.03521768E-05, 3.30960109E-04, -2.29229405E-05, ]
- [ 1.63759243E-05, -2.29229405E-05, 1.89547749E-04, ]
pressure_GPa: 6.4963E+00
xred :
- [ 2.9930E-01, 5.4700E-01, 5.0637E-01, Ge]
- [ 7.8089E-01, 4.5939E-01, 4.8281E-01, Ge]
cartesian_forces: # hartree/bohr
- [ -5.33309217E-02, 3.55290012E-02, 7.92757516E-03, ]
- [ 5.33309217E-02, -3.55290012E-02, -7.92757516E-03, ]
force_length_stats: {min: 6.45704544E-02, max: 6.45704544E-02, mean: 6.45704544E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.70967259
2 2.00000 1.76372740
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
2.39442852686728E+00 4.37599022155417E+00 4.05092638344732E+00
6.24713535115285E+00 3.67511095870030E+00 3.86244022331427E+00
Reduced coordinates (xred)
2.99303565858410E-01 5.46998777694271E-01 5.06365797930915E-01
7.80891918894107E-01 4.59388869837538E-01 4.82805027914284E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.33309E-02 3.72798E-02 (free atoms)
-5.33309216630646E-02 3.55290012132697E-02 7.92757515585060E-03
5.33309216630646E-02 -3.55290012132697E-02 -7.92757515585060E-03
Gradient of E wrt nuclear positions in reduced coordinates (gred)
4.26647373304517E-01 -2.84232009706158E-01 -6.34206012468048E-02
-4.26647373304517E-01 2.84232009706158E-01 6.34206012468048E-02
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 1.11105E-03 6.56900E-04 (free atoms)
-1.10181559694576E-03 2.60605692525441E-04 6.08173182113380E-05
1.11105278302765E-03 -2.51451394417175E-04 -7.63368796751973E-05
Kinetic energy of ions (ekin) [Ha]= 1.71299691582137E-01
Total energy (etotal) [Ha]= -7.65787352528424E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-7.76852E-02
Relative =-1.01962E-02
--- Iteration: (10/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 10, icycle: 1, }
solver: {iscf: 7, nstep: 50, nline: 10, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -7.6373418144490 -7.637E+00 2.601E-07 4.799E+00
ETOT 2 -7.6506346269704 -1.329E-02 9.665E-10 3.827E-01
ETOT 3 -7.6516579730048 -1.023E-03 6.657E-05 1.768E-02
ETOT 4 -7.6516564090212 1.564E-06 9.289E-07 5.545E-03
ETOT 5 -7.6517043568664 -4.795E-05 3.781E-08 1.294E-03
ETOT 6 -7.6516986811813 5.676E-06 5.658E-08 2.110E-03
ETOT 7 -7.6517081674295 -9.486E-06 9.003E-09 4.240E-04
ETOT 8 -7.6517108751504 -2.708E-06 2.010E-09 3.565E-06
At SCF step 8 vres2 = 3.56E-06 < tolvrs= 1.00E-05 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.12040355E-03 sigma(3 2)= -2.85041624E-05
sigma(2 2)= 3.00038763E-04 sigma(3 1)= -3.48870362E-05
sigma(3 3)= 1.30105201E-04 sigma(2 1)= -1.28250258E-04
--- !ResultsGS
iteration_state: {dtset: 2, itime: 10, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 8.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 8.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 8.0000000, ]
lattice_lengths: [ 8.00000, 8.00000, 8.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 5.1200000E+02
convergence: {deltae: -2.708E-06, res2: 3.565E-06, residm: 2.010E-09, diffor: null, }
etotal : -7.65171088E+00
entropy : 0.00000000E+00
fermie : -5.97964964E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.12040355E-03, -1.28250258E-04, -3.48870362E-05, ]
- [ -1.28250258E-04, 3.00038763E-04, -2.85041624E-05, ]
- [ -3.48870362E-05, -2.85041624E-05, 1.30105201E-04, ]
pressure_GPa: 6.7694E+00
xred :
- [ 2.7278E-01, 5.5318E-01, 5.0784E-01, Ge]
- [ 8.0760E-01, 4.5338E-01, 4.8103E-01, Ge]
cartesian_forces: # hartree/bohr
- [ 9.98781538E-02, 4.02438615E-02, 8.56471539E-03, ]
- [ -9.98781538E-02, -4.02438615E-02, -8.56471539E-03, ]
force_length_stats: {min: 1.08021148E-01, max: 1.08021148E-01, mean: 1.08021148E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.73298776
2 2.00000 1.69636188
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
2.18220497067117E+00 4.42544563800541E+00 4.06274875728384E+00
6.46077898433081E+00 3.62706287646462E+00 3.84823195275468E+00
Reduced coordinates (xred)
2.72775621333896E-01 5.53180704750676E-01 5.07843594660481E-01
8.07597373041351E-01 4.53382859558077E-01 4.81028994094335E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 9.98782E-02 6.23660E-02 (free atoms)
9.98781538492162E-02 4.02438615109955E-02 8.56471538549964E-03
-9.98781538492162E-02 -4.02438615109955E-02 -8.56471538549964E-03
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-7.99025230793730E-01 -3.21950892087964E-01 -6.85177230839971E-02
7.99025230793730E-01 3.21950892087964E-01 6.85177230839971E-02
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 8.63119E-04 5.12414E-04 (free atoms)
-8.57590603059309E-04 2.13441415356880E-04 5.06905591858001E-05
8.63119117692474E-04 -2.07962509703226E-04 -5.99791154509488E-05
Kinetic energy of ions (ekin) [Ha]= 1.04231791748402E-01
Total energy (etotal) [Ha]= -7.65171087515039E+00
Difference of energy with previous step (new-old):
Absolute (Ha)= 6.16265E-03
Relative = 8.05071E-04
fconv : WARNING -
ntime= 10 was not enough Broyd/MD steps to converge gradients:
max grad (force/stress) = 9.9878E-02 > tolmxf= 5.0000E-05 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 74.487E-11; max= 20.102E-10
reduced coordinates (array xred) for 2 atoms
0.272775621334 0.553180704751 0.507843594660
0.807597373041 0.453382859558 0.481028994094
rms dE/dt= 4.9893E-01; max dE/dt= 7.9904E-01; dE/dt below (all hartree)
1 -0.799012231200 -0.321951190778 -0.068522358384
2 0.799038230388 0.321950593398 0.068513087784
cartesian coordinates (angstrom) at end:
1 1.15477313495099 2.34184496948649 2.14991404658196
2 3.41889698824511 1.91935900834796 2.03639664276557
cartesian forces (hartree/bohr) at end:
1 0.09987815384922 0.04024386151100 0.00856471538550
2 -0.09987815384922 -0.04024386151100 -0.00856471538550
frms,max,avg= 6.2366039E-02 9.9878154E-02 -1.625E-06 3.734E-08 5.794E-07 h/b
cartesian forces (eV/Angstrom) at end:
1 5.13594073875713 2.06942238971755 0.44041533577658
2 -5.13594073875713 -2.06942238971755 -0.44041533577658
frms,max,avg= 3.2069904E+00 5.1359407E+00 -8.356E-05 1.920E-06 2.979E-05 e/A
length scales= 8.000000000000 8.000000000000 8.000000000000 bohr
= 4.233417668720 4.233417668720 4.233417668720 angstroms
prteigrs : about to open file t87o_DS2_EIG
Fermi (or HOMO) energy (hartree) = -0.05980 Average Vxc (hartree)= -0.24545
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 6, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43298 -0.16185 -0.08718 -0.06280 -0.05680 0.05319
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 1.63529 0.36471 0.00000
--- !EnergyTerms
iteration_state : {dtset: 2, itime: 10, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 3.07867909093941E+00
hartree : 1.60021043945461E+00
xc : -2.28755068441456E+00
Ewald energy : -5.93983643892547E+00
psp_core : 6.83441121903981E-01
local_psp : -4.85235503005905E+00
non_local_psp : 6.95002776463747E-02
internal : -7.64791122345471E+00
'-kT*entropy' : -3.79965169568164E-03
total_energy : -7.65171087515039E+00
total_energy_eV : -2.08213641809454E+02
band_energy : -1.48744779989297E+00
...
rms coord change= 3.2152E-02 atom, delta coord (reduced):
1 0.022775621334 0.053180704751 0.007843594660
2 -0.016152626959 -0.046617140442 -0.018971005906
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.12040355E-03 sigma(3 2)= -2.85041624E-05
sigma(2 2)= 3.00038763E-04 sigma(3 1)= -3.48870362E-05
sigma(3 3)= 1.30105201E-04 sigma(2 1)= -1.28250258E-04
-Cartesian components of stress tensor (GPa) [Pressure= 6.7694E+00 GPa]
- sigma(1 1)= -3.29634050E+01 sigma(3 2)= -8.38621269E-01
- sigma(2 2)= 8.82744370E+00 sigma(3 1)= -1.02641187E+00
- sigma(3 3)= 3.82782652E+00 sigma(2 1)= -3.77325222E+00
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 2, nkpt: 1, mband: 6, nsppol: 1, nspinor: 1, nspden: 1, mpw: 90, }
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 2.00000000E-03, }
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: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 8.0000000 0.0000000 0.0000000 G(1)= 0.1250000 0.0000000 0.0000000
R(2)= 0.0000000 8.0000000 0.0000000 G(2)= 0.0000000 0.1250000 0.0000000
R(3)= 0.0000000 0.0000000 8.0000000 G(3)= 0.0000000 0.0000000 0.1250000
Unit cell volume ucvol= 5.1200000E+02 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= 16 16 16
ecut(hartree)= 4.000 => boxcut(ratio)= 2.22144
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 4.934802 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t87o_DS1_WFK
_setup2: Arith. and geom. avg. npw (full set) are 179.000 179.000
================================================================================
=== [ionmov= 9] Langevin molecular dynamics
================================================================================
--- Iteration: ( 1/10) Internal Cycle: (1/3)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 3, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 50, nline: 10, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -7.5641688991962 -7.564E+00 3.613E-15 1.432E-05
ETOT 2 -7.5641688401796 5.902E-08 7.988E-15 1.079E-05
ETOT 3 -7.5641689101431 -6.996E-08 1.719E-10 5.013E-06
At SCF step 3 vres2 = 5.01E-06 < tolvrs= 1.00E-05 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.73861484E-03 sigma(3 2)= -1.64653416E-09
sigma(2 2)= 1.70701066E-04 sigma(3 1)= -1.07714358E-07
sigma(3 3)= 1.70702190E-04 sigma(2 1)= 1.38976474E-07
--- !ResultsGS
iteration_state: {dtset: 3, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 8.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 8.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 8.0000000, ]
lattice_lengths: [ 8.00000, 8.00000, 8.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 5.1200000E+02
convergence: {deltae: -6.996E-08, res2: 5.013E-06, residm: 1.719E-10, diffor: null, }
etotal : -7.56416891E+00
entropy : 0.00000000E+00
fermie : -7.80716988E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.73861484E-03, 1.38976474E-07, -1.07714358E-07, ]
- [ 1.38976474E-07, 1.70701066E-04, -1.64653416E-09, ]
- [ -1.07714358E-07, -1.64653416E-09, 1.70702190E-04, ]
pressure_GPa: 1.3702E+01
xred :
- [ 2.5000E-01, 5.0000E-01, 5.0000E-01, Ge]
- [ 8.2375E-01, 5.0000E-01, 5.0000E-01, Ge]
cartesian_forces: # hartree/bohr
- [ 2.95740860E-01, 8.27437595E-05, -6.41287786E-05, ]
- [ -2.95740860E-01, -8.27437595E-05, 6.41287786E-05, ]
force_length_stats: {min: 2.95740879E-01, max: 2.95740879E-01, mean: 2.95740879E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.73877156
2 2.00000 1.77755939
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
2.00000000000000E+00 4.00000000000000E+00 4.00000000000000E+00
6.59000000000000E+00 4.00000000000000E+00 4.00000000000000E+00
Reduced coordinates (xred)
2.50000000000000E-01 5.00000000000000E-01 5.00000000000000E-01
8.23750000000000E-01 5.00000000000000E-01 5.00000000000000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.95741E-01 1.70746E-01 (free atoms)
2.95740860245562E-01 8.27437594837097E-05 -6.41287786402685E-05
-2.95740860245562E-01 -8.27437594837097E-05 6.41287786402685E-05
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-2.36592688196450E+00 -6.61950075869678E-04 5.13030229122148E-04
2.36592688196450E+00 6.61950075869678E-04 -5.13030229122148E-04
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
Kinetic energy of ions (ekin) [Ha]= 0.00000000000000E+00
Total energy (etotal) [Ha]= -7.56416891014310E+00
Rescaling or initializing velocities to initial temperature
--- Scaling factor : 0.16025D+01 Asked T (K) 0.10000D+04
--- Effective temperature 0.10000D+04
--- Iteration: ( 2/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 3, itime: 2, icycle: 1, }
solver: {iscf: 7, nstep: 50, nline: 10, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -7.5865286953282 -7.587E+00 4.951E-09 1.652E+00
ETOT 2 -7.5819776728319 4.551E-03 1.230E-09 1.184E+00
ETOT 3 -7.5923370448603 -1.036E-02 6.484E-07 3.102E-01
ETOT 4 -7.5959182452244 -3.581E-03 1.033E-06 3.023E-03
ETOT 5 -7.5959332339911 -1.499E-05 7.250E-09 7.506E-04
ETOT 6 -7.5959324841445 7.498E-07 4.735E-09 2.897E-04
ETOT 7 -7.5959349001491 -2.416E-06 4.236E-10 3.026E-05
ETOT 8 -7.5959351024817 -2.023E-07 1.362E-10 9.211E-06
At SCF step 8 vres2 = 9.21E-06 < tolvrs= 1.00E-05 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.82674517E-03 sigma(3 2)= 2.56195000E-07
sigma(2 2)= 2.83506909E-04 sigma(3 1)= 8.23010783E-06
sigma(3 3)= 2.84316191E-04 sigma(2 1)= -2.19456857E-05
--- !ResultsGS
iteration_state: {dtset: 3, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 8.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 8.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 8.0000000, ]
lattice_lengths: [ 8.00000, 8.00000, 8.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 5.1200000E+02
convergence: {deltae: -2.023E-07, res2: 9.211E-06, residm: 1.362E-10, diffor: null, }
etotal : -7.59593510E+00
entropy : 0.00000000E+00
fermie : -7.48037719E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.82674517E-03, -2.19456857E-05, 8.23010783E-06, ]
- [ -2.19456857E-05, 2.83506909E-04, 2.56195000E-07, ]
- [ 8.23010783E-06, 2.56195000E-07, 2.84316191E-04, ]
pressure_GPa: 1.2346E+01
xred :
- [ 2.6036E-01, 5.0347E-01, 5.0167E-01, Ge]
- [ 8.1877E-01, 4.9610E-01, 5.0439E-01, Ge]
cartesian_forces: # hartree/bohr
- [ 2.20790685E-01, 5.98866291E-03, -2.09288102E-03, ]
- [ -2.20790685E-01, -5.98866291E-03, 2.09288102E-03, ]
force_length_stats: {min: 2.20881803E-01, max: 2.20881803E-01, mean: 2.20881803E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.77878247
2 2.00000 1.70354926
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
2.08290225252810E+00 4.02777300790939E+00 4.01338608869280E+00
6.55019824466016E+00 3.96878615045617E+00 4.03512904452525E+00
Reduced coordinates (xred)
2.60362781566013E-01 5.03471625988673E-01 5.01673261086600E-01
8.18774780582520E-01 4.96098268807021E-01 5.04391130565656E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.20791E-01 1.27526E-01 (free atoms)
2.20790685228087E-01 5.98866291241541E-03 -2.09288101716329E-03
-2.20790685228087E-01 -5.98866291241541E-03 2.09288101716329E-03
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-1.76632548182469E+00 -4.79093032993233E-02 1.67430481373063E-02
1.76632548182469E+00 4.79093032993233E-02 -1.67430481373063E-02
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 5.90169E-04 3.35443E-04 (free atoms)
5.90168715374612E-04 2.01758331054824E-04 3.08363620569402E-05
-4.85527681265372E-04 -1.29053092213002E-04 1.81058019628154E-04
Kinetic energy of ions (ekin) [Ha]= 4.46677906903938E-02
Total energy (etotal) [Ha]= -7.59593510248166E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-3.17662E-02
Relative =-4.19076E-03
--- Iteration: ( 3/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 3, itime: 3, icycle: 1, }
solver: {iscf: 7, nstep: 50, nline: 10, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -7.6248348203622 -7.625E+00 1.877E-08 2.103E+00
ETOT 2 -7.6282764817734 -3.442E-03 3.381E-10 6.856E-01
ETOT 3 -7.6306169648473 -2.340E-03 1.289E-05 3.050E-01
ETOT 4 -7.6337097710240 -3.093E-03 8.952E-06 5.351E-03
ETOT 5 -7.6337299502432 -2.018E-05 2.339E-08 1.790E-03
ETOT 6 -7.6337214064084 8.544E-06 1.546E-08 1.048E-03
ETOT 7 -7.6337330064002 -1.160E-05 8.248E-09 5.470E-05
ETOT 8 -7.6337332868379 -2.804E-07 1.173E-09 8.117E-06
At SCF step 8 vres2 = 8.12E-06 < tolvrs= 1.00E-05 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.03589511E-03 sigma(3 2)= 7.24329484E-07
sigma(2 2)= 4.49485970E-04 sigma(3 1)= 6.32744780E-06
sigma(3 3)= 4.51935066E-04 sigma(2 1)= -2.16846835E-05
--- !ResultsGS
iteration_state: {dtset: 3, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 8.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 8.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 8.0000000, ]
lattice_lengths: [ 8.00000, 8.00000, 8.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 5.1200000E+02
convergence: {deltae: -2.804E-07, res2: 8.117E-06, residm: 1.173E-09, diffor: null, }
etotal : -7.63373329E+00
entropy : 0.00000000E+00
fermie : -6.93833607E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ -2.03589511E-03, -2.16846835E-05, 6.32744780E-06, ]
- [ -2.16846835E-05, 4.49485970E-04, 7.24329484E-07, ]
- [ 6.32744780E-06, 7.24329484E-07, 4.51935066E-04, ]
pressure_GPa: 1.1126E+01
xred :
- [ 2.7515E-01, 5.0785E-01, 5.0215E-01, Ge]
- [ 8.0460E-01, 4.9223E-01, 5.0671E-01, Ge]
cartesian_forces: # hartree/bohr
- [ 1.03922177E-01, 1.08099349E-02, -3.14521406E-03, ]
- [ -1.03922177E-01, -1.08099349E-02, 3.14521406E-03, ]
force_length_stats: {min: 1.04530215E-01, max: 1.04530215E-01, mean: 1.04530215E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.75186765
2 2.00000 1.73448677
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
2.20118016088416E+00 4.06280450962868E+00 4.01721608276106E+00
6.43682366956206E+00 3.93780486183217E+00 4.05367235618394E+00
Reduced coordinates (xred)
2.75147520110521E-01 5.07850563703586E-01 5.02152010345133E-01
8.04602958695257E-01 4.92225607729021E-01 5.06709044522993E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.03922E-01 6.03505E-02 (free atoms)
1.03922176709248E-01 1.08099348696880E-02 -3.14521406471220E-03
-1.03922176709248E-01 -1.08099348696880E-02 3.14521406471220E-03
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-8.31377413673986E-01 -8.64794789575043E-02 2.51617125176976E-02
8.31377413673986E-01 8.64794789575043E-02 -2.51617125176976E-02
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 8.53392E-04 4.82973E-04 (free atoms)
7.67046994514407E-04 2.38050800104385E-04 -1.69441110657793E-05
-8.53391780056659E-04 -1.27890287613829E-04 9.81293552954056E-05
Kinetic energy of ions (ekin) [Ha]= 9.25985919847859E-02
Total energy (etotal) [Ha]= -7.63373328683786E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-3.77982E-02
Relative =-4.96376E-03
--- Iteration: ( 4/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 3, itime: 4, icycle: 1, }
solver: {iscf: 7, nstep: 50, nline: 10, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -7.6340573657413 -7.634E+00 7.525E-08 2.513E+00
ETOT 2 -7.6388297400156 -4.772E-03 3.366E-10 7.672E-01
ETOT 3 -7.6429851112928 -4.155E-03 1.700E-05 2.658E-01
ETOT 4 -7.6455205998875 -2.535E-03 1.136E-05 5.265E-03
ETOT 5 -7.6455247230980 -4.123E-06 4.072E-08 2.575E-03
ETOT 6 -7.6455212874441 3.436E-06 1.857E-08 1.475E-03
ETOT 7 -7.6455336473434 -1.236E-05 7.814E-09 2.708E-04
ETOT 8 -7.6455362425971 -2.595E-06 4.837E-09 2.854E-05
ETOT 9 -7.6455364632937 -2.207E-07 2.353E-10 1.733E-06
At SCF step 9 vres2 = 1.73E-06 < tolvrs= 1.00E-05 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.00089610E-03 sigma(3 2)= 2.34720506E-06
sigma(2 2)= 4.74141619E-04 sigma(3 1)= -3.84365237E-06
sigma(3 3)= 4.76043414E-04 sigma(2 1)= 9.59265650E-06
--- !ResultsGS
iteration_state: {dtset: 3, itime: 4, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 8.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 8.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 8.0000000, ]
lattice_lengths: [ 8.00000, 8.00000, 8.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 5.1200000E+02
convergence: {deltae: -2.207E-07, res2: 1.733E-06, residm: 2.353E-10, diffor: null, }
etotal : -7.64553646E+00
entropy : 0.00000000E+00
fermie : -6.71517738E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ -2.00089610E-03, 9.59265650E-06, -3.84365237E-06, ]
- [ 9.59265650E-06, 4.74141619E-04, 2.34720506E-06, ]
- [ -3.84365237E-06, 2.34720506E-06, 4.76043414E-04, ]
pressure_GPa: 1.0304E+01
xred :
- [ 2.9292E-01, 5.1433E-01, 5.0081E-01, Ge]
- [ 7.8370E-01, 4.9135E-01, 5.1001E-01, Ge]
cartesian_forces: # hartree/bohr
- [ -3.14655681E-02, 1.46750379E-02, -5.86049932E-03, ]
- [ 3.14655681E-02, -1.46750379E-02, 5.86049932E-03, ]
force_length_stats: {min: 3.52105689E-02, max: 3.52105689E-02, mean: 3.52105689E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.75563134
2 2.00000 1.76250426
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
2.34335698805739E+00 4.11462088253939E+00 4.00644510459671E+00
6.26963155247863E+00 3.93077917878292E+00 4.08009239465843E+00
Reduced coordinates (xred)
2.92919623507173E-01 5.14327610317424E-01 5.00805638074589E-01
7.83703944059829E-01 4.91347397347865E-01 5.10011549332304E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.14656E-02 2.03288E-02 (free atoms)
-3.14655680676677E-02 1.46750378891517E-02 -5.86049931770385E-03
3.14655680676677E-02 -1.46750378891517E-02 5.86049931770385E-03
Gradient of E wrt nuclear positions in reduced coordinates (gred)
2.51724544541341E-01 -1.17400303113213E-01 4.68839945416308E-02
-2.51724544541341E-01 1.17400303113213E-01 -4.68839945416308E-02
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 9.17306E-04 4.85201E-04 (free atoms)
7.12104962271801E-04 2.32481042095220E-04 -6.55412825373817E-05
-9.17305779642261E-04 -6.09817661532381E-05 4.37587310377660E-05
Kinetic energy of ions (ekin) [Ha]= 9.34547819809132E-02
Total energy (etotal) [Ha]= -7.64553646329371E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.18032E-02
Relative =-1.54499E-03
--- Iteration: ( 5/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 3, itime: 5, icycle: 1, }
solver: {iscf: 7, nstep: 50, nline: 10, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -7.6117568997075 -7.612E+00 3.682E-08 2.813E+00
ETOT 2 -7.6121873197777 -4.304E-04 9.774E-10 1.140E+00
ETOT 3 -7.6204072323045 -8.220E-03 1.379E-05 4.097E-01
ETOT 4 -7.6245826649746 -4.175E-03 4.450E-06 2.909E-02
ETOT 5 -7.6247228777953 -1.402E-04 2.322E-08 1.263E-02
ETOT 6 -7.6247671320979 -4.425E-05 9.731E-08 4.823E-03
ETOT 7 -7.6247419108869 2.522E-05 3.098E-08 6.497E-03
ETOT 8 -7.6248068224999 -6.491E-05 6.132E-08 5.119E-04
ETOT 9 -7.6248113259235 -4.503E-06 1.469E-09 6.328E-05
ETOT 10 -7.6248118985386 -5.726E-07 5.658E-10 1.608E-06
At SCF step 10 vres2 = 1.61E-06 < tolvrs= 1.00E-05 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.97550514E-03 sigma(3 2)= 3.84595828E-06
sigma(2 2)= 3.96213949E-04 sigma(3 1)= -2.03397275E-05
sigma(3 3)= 4.05192879E-04 sigma(2 1)= 5.62842139E-05
--- !ResultsGS
iteration_state: {dtset: 3, itime: 5, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 8.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 8.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 8.0000000, ]
lattice_lengths: [ 8.00000, 8.00000, 8.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 5.1200000E+02
convergence: {deltae: -5.726E-07, res2: 1.608E-06, residm: 5.658E-10, diffor: null, }
etotal : -7.62481190E+00
entropy : 0.00000000E+00
fermie : -7.07193278E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.97550514E-03, 5.62842139E-05, -2.03397275E-05, ]
- [ 5.62842139E-05, 3.96213949E-04, 3.84595828E-06, ]
- [ -2.03397275E-05, 3.84595828E-06, 4.05192879E-04, ]
pressure_GPa: 1.1514E+01
xred :
- [ 3.0717E-01, 5.1996E-01, 5.0063E-01, Ge]
- [ 7.6671E-01, 4.9074E-01, 5.1118E-01, Ge]
cartesian_forces: # hartree/bohr
- [ -1.44364278E-01, 2.11622086E-02, -7.59102959E-03, ]
- [ 1.44364278E-01, -2.11622086E-02, 7.59102959E-03, ]
force_length_stats: {min: 1.46104440E-01, max: 1.46104440E-01, mean: 1.46104440E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.75575291
2 2.00000 1.78854361
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
2.45733057052109E+00 4.15964851036229E+00 4.00507014066345E+00
6.13369041242734E+00 3.92590326183194E+00 4.08945451175294E+00
Reduced coordinates (xred)
3.07166321315136E-01 5.19956063795287E-01 5.00633767582931E-01
7.66711301553417E-01 4.90737907728993E-01 5.11181813969118E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.44364E-01 8.43534E-02 (free atoms)
-1.44364277876673E-01 2.11622086253670E-02 -7.59102959431105E-03
1.44364277876673E-01 -2.11622086253670E-02 7.59102959431105E-03
Gradient of E wrt nuclear positions in reduced coordinates (gred)
1.15491422301338E+00 -1.69297669002936E-01 6.07282367544884E-02
-1.15491422301338E+00 1.69297669002936E-01 -6.07282367544884E-02
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 6.62275E-04 3.59680E-04 (free atoms)
5.13705053670207E-04 2.46169203563666E-04 -4.37855994222874E-05
-6.62274505616931E-04 6.83822876126995E-05 8.07814225495914E-05
Kinetic energy of ions (ekin) [Ha]= 5.13559735298967E-02
Total energy (etotal) [Ha]= -7.62481189853858E+00
Difference of energy with previous step (new-old):
Absolute (Ha)= 2.07246E-02
Relative = 2.71435E-03
--- Iteration: ( 6/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 3, itime: 6, icycle: 1, }
solver: {iscf: 7, nstep: 50, nline: 10, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -7.5904041024809 -7.590E+00 5.945E-09 2.089E+00
ETOT 2 -7.5927169176076 -2.313E-03 9.222E-10 6.060E-01
ETOT 3 -7.5961028344430 -3.386E-03 1.101E-05 3.123E-01
ETOT 4 -7.5995710883686 -3.468E-03 2.674E-07 1.634E-02
ETOT 5 -7.5996926077402 -1.215E-04 9.459E-09 4.522E-03
ETOT 6 -7.5996774749777 1.513E-05 4.684E-08 4.419E-03
ETOT 7 -7.5996974936528 -2.002E-05 1.431E-08 2.576E-03
ETOT 8 -7.5997244363282 -2.694E-05 1.050E-08 2.386E-04
ETOT 9 -7.5997267369349 -2.301E-06 6.647E-10 1.651E-05
ETOT 10 -7.5997268798082 -1.429E-07 1.007E-10 2.193E-06
At SCF step 10 vres2 = 2.19E-06 < tolvrs= 1.00E-05 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.86431153E-03 sigma(3 2)= 5.92608593E-06
sigma(2 2)= 2.83482299E-04 sigma(3 1)= -3.86516233E-05
sigma(3 3)= 3.00989208E-04 sigma(2 1)= 1.02383355E-04
--- !ResultsGS
iteration_state: {dtset: 3, itime: 6, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 8.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 8.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 8.0000000, ]
lattice_lengths: [ 8.00000, 8.00000, 8.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 5.1200000E+02
convergence: {deltae: -1.429E-07, res2: 2.193E-06, residm: 1.007E-10, diffor: null, }
etotal : -7.59972688E+00
entropy : 0.00000000E+00
fermie : -7.41728773E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.86431153E-03, 1.02383355E-04, -3.86516233E-05, ]
- [ 1.02383355E-04, 2.83482299E-04, 5.92608593E-06, ]
- [ -3.86516233E-05, 5.92608593E-06, 3.00989208E-04, ]
pressure_GPa: 1.2551E+01
xred :
- [ 3.1554E-01, 5.2567E-01, 5.0074E-01, Ge]
- [ 7.5685E-01, 4.9078E-01, 5.1390E-01, Ge]
cartesian_forces: # hartree/bohr
- [ -2.18729894E-01, 2.80860731E-02, -1.05542447E-02, ]
- [ 2.18729894E-01, -2.80860731E-02, 1.05542447E-02, ]
force_length_stats: {min: 2.20778138E-01, max: 2.20778138E-01, mean: 2.20778138E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.78392623
2 2.00000 1.78261162
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
2.52434857378161E+00 4.20532208675286E+00 4.00590081960764E+00
6.05476137104728E+00 3.92625515648107E+00 4.11121118782775E+00
Reduced coordinates (xred)
3.15543571722701E-01 5.25665260844108E-01 5.00737602450955E-01
7.56845171380911E-01 4.90781894560134E-01 5.13901398478468E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.18730E-01 1.27466E-01 (free atoms)
-2.18729893780752E-01 2.80860730649629E-02 -1.05542446893714E-02
2.18729893780752E-01 -2.80860730649629E-02 1.05542446893714E-02
Gradient of E wrt nuclear positions in reduced coordinates (gred)
1.74983915024602E+00 -2.24688584519703E-01 8.44339575149714E-02
-1.74983915024602E+00 2.24688584519703E-01 -8.44339575149714E-02
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 2.21025E-04 1.46420E-04 (free atoms)
1.92852966349311E-04 2.21024978972112E-04 6.28198575919897E-05
-1.57045127514475E-04 3.83616546440180E-05 1.11835234808810E-04
Kinetic energy of ions (ekin) [Ha]= 8.51055306698288E-03
Total energy (etotal) [Ha]= -7.59972687980819E+00
Difference of energy with previous step (new-old):
Absolute (Ha)= 2.50850E-02
Relative = 3.29534E-03
--- Iteration: ( 7/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 3, itime: 7, icycle: 1, }
solver: {iscf: 7, nstep: 50, nline: 10, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -7.6023563669080 -7.602E+00 9.638E-10 2.475E-01
ETOT 2 -7.6021956312912 1.607E-04 4.498E-11 2.651E-01
ETOT 3 -7.6049195023263 -2.724E-03 8.847E-07 1.054E-02
ETOT 4 -7.6049646068069 -4.510E-05 1.492E-07 5.159E-03
ETOT 5 -7.6050041624298 -3.956E-05 3.207E-08 1.526E-03
ETOT 6 -7.6050183092641 -1.415E-05 4.826E-09 1.845E-04
ETOT 7 -7.6050164317780 1.877E-06 5.716E-09 2.452E-04
ETOT 8 -7.6050190207950 -2.589E-06 1.011E-09 4.861E-06
At SCF step 8 vres2 = 4.86E-06 < tolvrs= 1.00E-05 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.88387935E-03 sigma(3 2)= 8.72734143E-06
sigma(2 2)= 2.97490787E-04 sigma(3 1)= -4.66981992E-05
sigma(3 3)= 3.18614581E-04 sigma(2 1)= 1.14400567E-04
--- !ResultsGS
iteration_state: {dtset: 3, itime: 7, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 8.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 8.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 8.0000000, ]
lattice_lengths: [ 8.00000, 8.00000, 8.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 5.1200000E+02
convergence: {deltae: -2.589E-06, res2: 4.861E-06, residm: 1.011E-09, diffor: null, }
etotal : -7.60501902E+00
entropy : 0.00000000E+00
fermie : -7.33661725E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.88387935E-03, 1.14400567E-04, -4.66981992E-05, ]
- [ 1.14400567E-04, 2.97490787E-04, 8.72734143E-06, ]
- [ -4.66981992E-05, 8.72734143E-06, 3.18614581E-04, ]
pressure_GPa: 1.2433E+01
xred :
- [ 3.1430E-01, 5.3120E-01, 5.0043E-01, Ge]
- [ 7.5763E-01, 4.9016E-01, 5.1717E-01, Ge]
cartesian_forces: # hartree/bohr
- [ -2.08332822E-01, 3.22990140E-02, -1.30862164E-02, ]
- [ 2.08332822E-01, -3.22990140E-02, 1.30862164E-02, ]
force_length_stats: {min: 2.11227460E-01, max: 2.11227460E-01, mean: 2.11227460E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.69412694
2 2.00000 1.76940494
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
2.51436516195254E+00 4.24957158743200E+00 4.00347593906056E+00
6.06103132714789E+00 3.92130632616519E+00 4.13736062677493E+00
Reduced coordinates (xred)
3.14295645244067E-01 5.31196448429000E-01 5.00434492382570E-01
7.57628915893487E-01 4.90163290770648E-01 5.17170078346867E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.08333E-01 1.21952E-01 (free atoms)
-2.08332821551010E-01 3.22990139810456E-02 -1.30862163700922E-02
2.08332821551010E-01 -3.22990139810456E-02 1.30862163700922E-02
Gradient of E wrt nuclear positions in reduced coordinates (gred)
1.66666257240808E+00 -2.58392111848364E-01 1.04689730960737E-01
-1.66666257240808E+00 2.58392111848364E-01 -1.04689730960737E-01
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 2.98979E-04 1.90542E-04 (free atoms)
-2.28532096512955E-04 2.03446181784849E-04 3.58145914078567E-05
2.98979079219691E-04 -9.13669659464713E-05 1.58749152560355E-04
Kinetic energy of ions (ekin) [Ha]= 1.44125179999928E-02
Total energy (etotal) [Ha]= -7.60501902079501E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-5.29214E-03
Relative =-6.96117E-04
--- Iteration: ( 8/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 3, itime: 8, icycle: 1, }
solver: {iscf: 7, nstep: 50, nline: 10, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -7.6267980837222 -7.627E+00 7.078E-09 9.328E-01
ETOT 2 -7.6304276460061 -3.630E-03 9.702E-10 3.047E-01
ETOT 3 -7.6316587861986 -1.231E-03 4.268E-06 4.482E-02
ETOT 4 -7.6318016861113 -1.429E-04 3.375E-06 1.703E-02
ETOT 5 -7.6319616927198 -1.600E-04 1.360E-07 1.950E-03
ETOT 6 -7.6319666126514 -4.920E-06 1.400E-08 3.046E-04
ETOT 7 -7.6319682617343 -1.649E-06 1.078E-09 2.378E-05
ETOT 8 -7.6319683459813 -8.425E-08 5.178E-10 8.639E-06
At SCF step 8 vres2 = 8.64E-06 < tolvrs= 1.00E-05 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.80697772E-03 sigma(3 2)= 1.27650056E-05
sigma(2 2)= 3.56449831E-04 sigma(3 1)= -3.49839178E-05
sigma(3 3)= 3.62562567E-04 sigma(2 1)= 9.74055115E-05
--- !ResultsGS
iteration_state: {dtset: 3, itime: 8, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 8.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 8.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 8.0000000, ]
lattice_lengths: [ 8.00000, 8.00000, 8.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 5.1200000E+02
convergence: {deltae: -8.425E-08, res2: 8.639E-06, residm: 5.178E-10, diffor: null, }
etotal : -7.63196835E+00
entropy : 0.00000000E+00
fermie : -6.86629547E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.80697772E-03, 9.74055115E-05, -3.49839178E-05, ]
- [ 9.74055115E-05, 3.56449831E-04, 1.27650056E-05, ]
- [ -3.49839178E-05, 1.27650056E-05, 3.62562567E-04, ]
pressure_GPa: 1.0670E+01
xred :
- [ 3.0778E-01, 5.3928E-01, 5.0061E-01, Ge]
- [ 7.6794E-01, 4.8522E-01, 5.1998E-01, Ge]
cartesian_forces: # hartree/bohr
- [ -1.35905746E-01, 3.51932901E-02, -1.23327333E-02, ]
- [ 1.35905746E-01, -3.51932901E-02, 1.23327333E-02, ]
force_length_stats: {min: 1.40929187E-01, max: 1.40929187E-01, mean: 1.40929187E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.72089626
2 2.00000 1.79284948
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
2.46221948833988E+00 4.31420037139441E+00 4.00488747610756E+00
6.14355859584467E+00 3.88176883698315E+00 4.15984492280665E+00
Reduced coordinates (xred)
3.07777436042485E-01 5.39275046424301E-01 5.00610934513445E-01
7.67944824480584E-01 4.85221104622893E-01 5.19980615350831E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.35906E-01 8.13655E-02 (free atoms)
-1.35905746264150E-01 3.51932901193188E-02 -1.23327332889410E-02
1.35905746264150E-01 -3.51932901193188E-02 1.23327332889410E-02
Gradient of E wrt nuclear positions in reduced coordinates (gred)
1.08724597011320E+00 -2.81546320954550E-01 9.86618663115278E-02
-1.08724597011320E+00 2.81546320954550E-01 -9.86618663115278E-02
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 6.01031E-04 3.67239E-04 (free atoms)
-5.03498393557938E-04 3.23366444235603E-04 -6.78865750923889E-05
6.01031251501391E-04 -2.60793252133659E-04 1.31333440085683E-04
Kinetic energy of ions (ekin) [Ha]= 5.35371011215184E-02
Total energy (etotal) [Ha]= -7.63196834598133E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-2.69493E-02
Relative =-3.53736E-03
--- Iteration: ( 9/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 3, itime: 9, icycle: 1, }
solver: {iscf: 7, nstep: 50, nline: 10, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -7.6487661675624 -7.649E+00 2.778E-08 1.525E+00
ETOT 2 -7.6540866140233 -5.320E-03 6.990E-10 2.100E-01
ETOT 3 -7.6545777107783 -4.911E-04 1.290E-05 4.628E-02
ETOT 4 -7.6548139444576 -2.362E-04 2.963E-06 7.294E-03
ETOT 5 -7.6548631105976 -4.917E-05 5.731E-08 1.338E-03
ETOT 6 -7.6548646086584 -1.498E-06 2.103E-08 2.645E-04
ETOT 7 -7.6548659348847 -1.326E-06 1.208E-09 5.135E-05
ETOT 8 -7.6548663110753 -3.762E-07 7.440E-11 6.099E-07
At SCF step 8 vres2 = 6.10E-07 < tolvrs= 1.00E-05 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.44877735E-03 sigma(3 2)= 1.79599457E-05
sigma(2 2)= 3.61175752E-04 sigma(3 1)= -9.78357787E-06
sigma(3 3)= 3.02741124E-04 sigma(2 1)= 2.86208026E-05
--- !ResultsGS
iteration_state: {dtset: 3, itime: 9, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 8.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 8.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 8.0000000, ]
lattice_lengths: [ 8.00000, 8.00000, 8.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 5.1200000E+02
convergence: {deltae: -3.762E-07, res2: 6.099E-07, residm: 7.440E-11, diffor: null, }
etotal : -7.65486631E+00
entropy : 0.00000000E+00
fermie : -6.31611201E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.44877735E-03, 2.86208026E-05, -9.78357787E-06, ]
- [ 2.86208026E-05, 3.61175752E-04, 1.79599457E-05, ]
- [ -9.78357787E-06, 1.79599457E-05, 3.02741124E-04, ]
pressure_GPa: 7.6971E+00
xred :
- [ 2.9358E-01, 5.4601E-01, 4.9910E-01, Ge]
- [ 7.8293E-01, 4.7922E-01, 5.2183E-01, Ge]
cartesian_forces: # hartree/bohr
- [ -3.27521066E-02, 3.18810080E-02, -1.00345814E-02, ]
- [ 3.27521066E-02, -3.18810080E-02, 1.00345814E-02, ]
force_length_stats: {min: 4.67952132E-02, max: 4.67952132E-02, mean: 4.67952132E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.72627815
2 2.00000 1.78302911
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
2.34864510283987E+00 4.36811986739428E+00 3.99279691293352E+00
6.26347079716367E+00 3.83373206842518E+00 4.17463746890556E+00
Reduced coordinates (xred)
2.93580637854984E-01 5.46014983424285E-01 4.99099614116690E-01
7.82933849645459E-01 4.79216508553147E-01 5.21829683613195E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.27521E-02 2.70172E-02 (free atoms)
-3.27521066352494E-02 3.18810079778214E-02 -1.00345814165591E-02
3.27521066352494E-02 -3.18810079778214E-02 1.00345814165591E-02
Gradient of E wrt nuclear positions in reduced coordinates (gred)
2.62016853081996E-01 -2.55048063822571E-01 8.02766513324730E-02
-2.62016853081996E-01 2.55048063822571E-01 -8.02766513324730E-02
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 7.13218E-04 4.37626E-04 (free atoms)
-6.00068199050359E-04 3.89295218026557E-04 -8.92097220430697E-05
7.13218270859211E-04 -3.46504322753565E-04 2.76350580927891E-05
Kinetic energy of ions (ekin) [Ha]= 7.60264677413241E-02
Total energy (etotal) [Ha]= -7.65486631107534E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-2.28980E-02
Relative =-2.99578E-03
--- Iteration: (10/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 3, itime: 10, icycle: 1, }
solver: {iscf: 7, nstep: 50, nline: 10, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -7.6505931244383 -7.651E+00 3.532E-08 1.746E+00
ETOT 2 -7.6569353960094 -6.342E-03 7.474E-10 1.391E-01
ETOT 3 -7.6571777645024 -2.424E-04 1.500E-05 2.835E-02
ETOT 4 -7.6573674107276 -1.896E-04 6.827E-07 7.868E-03
ETOT 5 -7.6574182564798 -5.085E-05 1.278E-07 8.122E-04
ETOT 6 -7.6574178819057 3.746E-07 8.094E-09 3.159E-04
ETOT 7 -7.6574192012045 -1.319E-06 6.942E-10 1.082E-04
ETOT 8 -7.6574198910477 -6.898E-07 9.670E-10 1.324E-06
At SCF step 8 vres2 = 1.32E-06 < tolvrs= 1.00E-05 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.21858096E-03 sigma(3 2)= 2.40638806E-05
sigma(2 2)= 3.31445922E-04 sigma(3 1)= 1.69615386E-05
sigma(3 3)= 2.07957119E-04 sigma(2 1)= -5.51689295E-05
--- !ResultsGS
iteration_state: {dtset: 3, itime: 10, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 8.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 8.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 8.0000000, ]
lattice_lengths: [ 8.00000, 8.00000, 8.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 5.1200000E+02
convergence: {deltae: -6.898E-07, res2: 1.324E-06, residm: 9.670E-10, diffor: null, }
etotal : -7.65741989E+00
entropy : 0.00000000E+00
fermie : -6.07241058E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.21858096E-03, -5.51689295E-05, 1.69615386E-05, ]
- [ -5.51689295E-05, 3.31445922E-04, 2.40638806E-05, ]
- [ 1.69615386E-05, 2.40638806E-05, 2.07957119E-04, ]
pressure_GPa: 6.6607E+00
xred :
- [ 2.8084E-01, 5.5456E-01, 4.9613E-01, Ge]
- [ 7.9819E-01, 4.7063E-01, 5.2173E-01, Ge]
cartesian_forces: # hartree/bohr
- [ 5.07212650E-02, 3.47283634E-02, -9.02267777E-03, ]
- [ -5.07212650E-02, -3.47283634E-02, 9.02267777E-03, ]
force_length_stats: {min: 6.21298210E-02, max: 6.21298210E-02, mean: 6.21298210E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.70598420
2 2.00000 1.71099382
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
2.24675446756600E+00 4.43644489205624E+00 3.96900383705800E+00
6.38553060021238E+00 3.76501205466259E+00 4.17383735896700E+00
Reduced coordinates (xred)
2.80844308445750E-01 5.54555611507030E-01 4.96125479632250E-01
7.98191325026547E-01 4.70626506832824E-01 5.21729669870875E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.07213E-02 3.58707E-02 (free atoms)
5.07212649905850E-02 3.47283633919217E-02 -9.02267776844194E-03
-5.07212649905850E-02 -3.47283633919217E-02 9.02267776844194E-03
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-4.05770119924680E-01 -2.77826907135374E-01 7.21814221475355E-02
4.05770119924680E-01 2.77826907135374E-01 -7.21814221475355E-02
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 6.08829E-04 3.88016E-04 (free atoms)
-5.73826710311475E-04 2.87856159073557E-04 -1.11531620155410E-04
6.08828770337160E-04 -3.22990659469121E-04 -6.13712592839261E-05
Kinetic energy of ions (ekin) [Ha]= 5.97665064881969E-02
Total energy (etotal) [Ha]= -7.65741989104771E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-2.55358E-03
Relative =-3.33533E-04
fconv : WARNING -
ntime= 10 was not enough Broyd/MD steps to converge gradients:
max grad (force/stress) = 5.0721E-02 > tolmxf= 5.0000E-05 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 34.838E-11; max= 96.704E-11
reduced coordinates (array xred) for 2 atoms
0.280844308446 0.554555611507 0.496125479632
0.798191325027 0.470626506833 0.521729669871
rms dE/dt= 2.8697E-01; max dE/dt= 4.0574E-01; dE/dt below (all hartree)
1 -0.405799451588 -0.277828749923 0.072186548801
2 0.405740788261 0.277825064348 -0.072176295494
cartesian coordinates (angstrom) at end:
1 1.18893125753369 2.34766552404168 2.10030637137735
2 3.37907725838641 1.99235856939405 2.20869960272681
cartesian forces (hartree/bohr) at end:
1 0.05072126499059 0.03472836339192 -0.00902267776844
2 -0.05072126499059 -0.03472836339192 0.00902267776844
frms,max,avg= 3.5870669E-02 5.0721265E-02 3.666E-06 2.303E-07 -6.408E-07 h/b
cartesian forces (eV/Angstrom) at end:
1 2.60819209353543 1.78580409690194 -0.46396470637190
2 -2.60819209353543 -1.78580409690194 0.46396470637190
frms,max,avg= 1.8445438E+00 2.6081921E+00 1.885E-04 1.184E-05 -3.295E-05 e/A
length scales= 8.000000000000 8.000000000000 8.000000000000 bohr
= 4.233417668720 4.233417668720 4.233417668720 angstroms
prteigrs : about to open file t87o_DS3_EIG
Fermi (or HOMO) energy (hartree) = -0.06072 Average Vxc (hartree)= -0.24543
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 6, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43082 -0.16592 -0.08314 -0.06292 -0.05853 0.05828
occupation numbers for kpt# 1
2.00000 2.00000 1.99997 1.49882 0.50121 0.00000
--- !EnergyTerms
iteration_state : {dtset: 3, itime: 10, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 3.08184678090753E+00
hartree : 1.61087044774974E+00
xc : -2.28658588000475E+00
Ewald energy : -5.93772986192783E+00
psp_core : 6.83441121903981E-01
local_psp : -4.87563305087916E+00
non_local_psp : 7.08751413669401E-02
internal : -7.65291530088355E+00
'-kT*entropy' : -4.50459016416176E-03
total_energy : -7.65741989104771E+00
total_energy_eV : -2.08368992032499E+02
band_energy : -1.48339896267177E+00
...
rms coord change= 3.1440E-02 atom, delta coord (reduced):
1 0.030844308446 0.054555611507 -0.003874520368
2 -0.025558674973 -0.029373493167 0.021729669871
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.21858096E-03 sigma(3 2)= 2.40638806E-05
sigma(2 2)= 3.31445922E-04 sigma(3 1)= 1.69615386E-05
sigma(3 3)= 2.07957119E-04 sigma(2 1)= -5.51689295E-05
-Cartesian components of stress tensor (GPa) [Pressure= 6.6607E+00 GPa]
- sigma(1 1)= -3.58518835E+01 sigma(3 2)= 7.07983692E-01
- sigma(2 2)= 9.75147406E+00 sigma(3 1)= 4.99025610E-01
- sigma(3 3)= 6.11830864E+00 sigma(2 1)= -1.62312567E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 8.0000000000E+00 8.0000000000E+00 8.0000000000E+00 Bohr
amu 7.25900000E+01
delayperm1 0
delayperm2 0
delayperm3 200000
diemac 1.00000000E+00
diemix 3.33000000E-01
dtion 2.00000000E+02
ecut 4.00000000E+00 Hartree
etotal1 -7.5641689636E+00
etotal2 -7.6517108752E+00
etotal3 -7.6574198910E+00
fcart1 2.9578984266E-01 -6.7043335986E-06 5.5130111367E-06
-2.9578984266E-01 6.7043335986E-06 -5.5130111367E-06
fcart2 9.9878153849E-02 4.0243861511E-02 8.5647153855E-03
-9.9878153849E-02 -4.0243861511E-02 -8.5647153855E-03
fcart3 5.0721264991E-02 3.4728363392E-02 -9.0226777684E-03
-5.0721264991E-02 -3.4728363392E-02 9.0226777684E-03
- fftalg 512
friction1 1.00000000E-03
friction2 1.00000000E-03
friction3 1.50000000E-03
getwfk1 0
getwfk2 1
getwfk3 1
ionmov1 0
ionmov2 8
ionmov3 9
istwfk 2
ixc 7
jdtset 1 2 3
kptopt 0
mdtemp 1.00000000E+03 5.00000000E+02
mdwall1 1.00000000E+04 Bohr
mdwall2 1.00000000E+04 Bohr
mdwall3 1.00000000E+00 Bohr
P mkmem 1
natom 2
nband 6
ndtset 3
ngfft 16 16 16
nkpt 1
nline 10
noseinert1 1.00000000E+05
noseinert2 1.00001000E+05
noseinert3 1.00000000E+05
nstep 50
nsym 1
ntime 10
ntypat 1
occ1 2.000000 2.000000 1.461597 1.461486 1.076917 0.000000
occ2 2.000000 2.000000 1.999998 1.635288 0.364714 0.000000
occ3 2.000000 2.000000 1.999973 1.498818 0.501209 0.000000
occopt 3
spgroup 1
strten1 -1.7392533771E-03 1.7081356391E-04 1.7082032646E-04
-4.7645510494E-09 9.3401572799E-09 -1.1347017419E-08
strten2 -1.1204035529E-03 3.0003876334E-04 1.3010520084E-04
-2.8504162383E-05 -3.4887036155E-05 -1.2825025788E-04
strten3 -1.2185809583E-03 3.3144592238E-04 2.0795711885E-04
2.4063880631E-05 1.6961538599E-05 -5.5168929501E-05
tolvrs 1.00000000E-05
tsmear 2.00000000E-03 Hartree
typat 1 1
vel1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
vel2 -8.5759060306E-04 2.1344141536E-04 5.0690559186E-05
8.6311911769E-04 -2.0796250970E-04 -5.9979115451E-05
vel3 -5.7382671031E-04 2.8785615907E-04 -1.1153162016E-04
6.0882877034E-04 -3.2299065947E-04 -6.1371259284E-05
xangst1 1.0583544172E+00 2.1167088344E+00 2.1167088344E+00
3.4872778046E+00 2.1167088344E+00 2.1167088344E+00
xangst2 1.1547731350E+00 2.3418449695E+00 2.1499140466E+00
3.4188969882E+00 1.9193590083E+00 2.0363966428E+00
xangst3 1.1889312575E+00 2.3476655240E+00 2.1003063714E+00
3.3790772584E+00 1.9923585694E+00 2.2086996027E+00
xcart1 2.0000000000E+00 4.0000000000E+00 4.0000000000E+00
6.5900000000E+00 4.0000000000E+00 4.0000000000E+00
xcart2 2.1822049707E+00 4.4254456380E+00 4.0627487573E+00
6.4607789843E+00 3.6270628765E+00 3.8482319528E+00
xcart3 2.2467544676E+00 4.4364448921E+00 3.9690038371E+00
6.3855306002E+00 3.7650120547E+00 4.1738373590E+00
xred1 2.5000000000E-01 5.0000000000E-01 5.0000000000E-01
8.2375000000E-01 5.0000000000E-01 5.0000000000E-01
xred2 2.7277562133E-01 5.5318070475E-01 5.0784359466E-01
8.0759737304E-01 4.5338285956E-01 4.8102899409E-01
xred3 2.8084430845E-01 5.5455561151E-01 4.9612547963E-01
7.9819132503E-01 4.7062650683E-01 5.2172966987E-01
znucl 32.00000
================================================================================
The spacegroup number, the magnetic point group, and/or the number of symmetries
have changed between the initial recognition based on the input file
and a postprocessing based on the final acell, rprim, and xred.
More details in the log file.
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [2] Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems,
- using density-functional theory.
- M. Fuchs and, M. Scheffler, Comput. Phys. Commun. 119, 67 (1999).
- Comment: Some pseudopotential generated using the FHI code were used.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#fuchs1999
-
- [3] ABINIT: Overview, and focus on selected capabilities
- J. Chem. Phys. 152, 124102 (2020).
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
- G.Brunin, D.Caliste, M.Cote,
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
- A.Martin,
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
- Comment: a global overview of ABINIT, with focus on selected capabilities .
- Note that a version of this paper, that is not formatted for J. Chem. Phys
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
-
- [4] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- And optionally:
-
- [5] ABINIT: First-principles approach of materials and nanosystem properties.
- Computer Phys. Comm. 180, 2582-2615 (2009).
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
- Comment: the third generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
-
- Proc. 0 individual time (sec): cpu= 3.4 wall= 3.5
================================================================================
Calculation completed.
.Delivered 10 WARNINGs and 39 COMMENTs to log file.
+Overall time at end (sec) : cpu= 3.4 wall= 3.5
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