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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 19h00 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/etsf_io_t21/t21.abi
- output file -> t21.abo
- root for input files -> t21i
- root for output files -> t21o
DATASET 1 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 1 ionmov = 6 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 27 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 1 n1xccc = 2501 ntypat = 1
occopt = 2 xclevel = 1
- mband = 5 mffmem = 1 mkmem = 1
mpw = 203 nfft = 8748 nkpt = 1
================================================================================
P This job should need less than 4.424 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.027 Mbytes ; DEN or POT disk file : 0.135 Mbytes.
================================================================================
DATASET 2 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 1 ionmov = 7 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 27 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 1 n1xccc = 2501 ntypat = 1
occopt = 2 xclevel = 1
- mband = 5 mffmem = 1 mkmem = 1
mpw = 203 nfft = 8748 nkpt = 1
================================================================================
P This job should need less than 4.424 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.027 Mbytes ; DEN or POT disk file : 0.135 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 1.2000000000E+01 8.0000000000E+00 8.0000000000E+00 Bohr
amu 2.80000000E+01
diemac 1.00000000E+00
diemix 4.00000000E-01
dtion1 5.00000000E+01
dtion2 3.00000000E+02
ecut 5.00000000E+00 Hartree
enunit 2
- fftalg 512
intxc 1
ionmov1 6
ionmov2 7
istwfk 2
jdtset 1 2
kptopt 0
P mkmem 1
natom 2
nband 5 3
nctime 4
ndtset 2
ngfft 27 18 18
nkpt 1
nline 3
nspden 2
nsppol 2
nstep 20
nsym 1
ntime 10
ntypat 1
occ 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000
occopt 2
optforces 1
spgroup 1
toldff 1.00000000E-05
typat 1 1
xangst -1.1229140366E+00 0.0000000000E+00 0.0000000000E+00
1.1229140366E+00 0.0000000000E+00 0.0000000000E+00
xcart -2.1220000000E+00 0.0000000000E+00 0.0000000000E+00
2.1220000000E+00 0.0000000000E+00 0.0000000000E+00
xred -1.7683333333E-01 0.0000000000E+00 0.0000000000E+00
1.7683333333E-01 0.0000000000E+00 0.0000000000E+00
znucl 14.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
================================================================================
== 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: 5, nsppol: 2, nspinor: 1, nspden: 2, mpw: 203, }
cutoff_energies: {ecut: 5.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 2.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 6, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 12.0000000 0.0000000 0.0000000 G(1)= 0.0833333 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= 7.6800000E+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= 27 18 18
ecut(hartree)= 5.000 => boxcut(ratio)= 2.15249
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/14si.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/14si.pspnc
- Troullier-Martins psp for element Si Thu Oct 27 17:31:21 EDT 1994
- 14.00000 4.00000 940714 znucl, zion, pspdat
1 1 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 5.907 14.692 1 2.0872718 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 2.617 4.181 1 2.0872718 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2 0.000 0.000 0 2.0872718 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1.80626423934776 0.22824404341771 1.17378968127746 rchrg,fchrg,qchrg
pspatm : epsatm= 1.43386982
--- l ekb(1:nproj) -->
0 3.287949
1 1.849886
pspatm: atomic psp has been read and splines computed
2.29419171E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 405.000 405.000
================================================================================
=== [ionmov= 6] Verlet algorithm for molecular dynamics
================================================================================
--- Iteration: ( 1/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, }
tolerances: {toldff: 1.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -8.6206278506850 -8.621E+00 1.624E-02 1.020E+01 2.422E-02 2.422E-02
ETOT 2 -8.6534339039232 -3.281E-02 1.049E-05 4.678E+00 1.809E-02 6.136E-03
ETOT 3 -8.6560164403784 -2.583E-03 6.799E-05 8.786E-01 8.439E-03 1.457E-02
ETOT 4 -8.6563895563149 -3.731E-04 2.501E-05 1.642E-01 5.977E-03 2.055E-02
ETOT 5 -8.6564932608574 -1.037E-04 1.934E-06 1.469E-02 8.070E-04 1.974E-02
ETOT 6 -8.6565011720779 -7.911E-06 1.945E-07 5.560E-03 2.858E-04 1.946E-02
ETOT 7 -8.6565030012291 -1.829E-06 6.023E-08 3.285E-04 6.602E-06 1.945E-02
ETOT 8 -8.6565031743763 -1.731E-07 3.082E-09 2.987E-05 1.425E-05 1.944E-02
ETOT 9 -8.6565031919223 -1.755E-08 6.277E-10 8.265E-06 6.827E-06 1.943E-02
ETOT 10 -8.6565031964864 -4.564E-09 8.199E-11 9.558E-07 3.315E-06 1.943E-02
At SCF step 10, forces are converged :
for the second time, max diff in force= 3.315E-06 < toldff= 1.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.65331564E-04 sigma(3 2)= 7.57628107E-11
sigma(2 2)= 1.66578874E-04 sigma(3 1)= -3.37973594E-10
sigma(3 3)= 1.66578662E-04 sigma(2 1)= -1.40970020E-12
--- !ResultsGS
iteration_state: {dtset: 1, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 12.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 8.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 8.0000000, ]
lattice_lengths: [ 12.00000, 8.00000, 8.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.6800000E+02
convergence: {deltae: -4.564E-09, res2: 9.558E-07, residm: 8.199E-11, diffor: 3.315E-06, }
etotal : -8.65650320E+00
entropy : 0.00000000E+00
fermie : -4.81241300E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.65331564E-04, -1.40970020E-12, -3.37973594E-10, ]
- [ -1.40970020E-12, 1.66578874E-04, 7.57628107E-11, ]
- [ -3.37973594E-10, 7.57628107E-11, 1.66578662E-04, ]
pressure_GPa: -4.8887E+00
xred :
- [ -1.7683E-01, 0.0000E+00, 0.0000E+00, Si]
- [ 1.7683E-01, 0.0000E+00, 0.0000E+00, Si]
cartesian_forces: # hartree/bohr
- [ -1.94280686E-02, 7.96436309E-08, -2.44213284E-07, ]
- [ 1.94280686E-02, -7.96436309E-08, 2.44213284E-07, ]
force_length_stats: {min: 1.94280686E-02, max: 1.94280686E-02, mean: 1.94280686E-02, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 2.00000 0.983035 0.617913 1.600947 0.365122
2 2.00000 0.983010 0.617902 1.600912 0.365108
---------------------------------------------------------------------
Sum: 1.966045 1.235815 3.201859 0.730230
Total magnetization (from the atomic spheres): 0.730230
Total magnetization (exact up - dn): 2.000000
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-2.12200000000000E+00 0.00000000000000E+00 0.00000000000000E+00
2.12200000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
-1.76833333333333E-01 0.00000000000000E+00 0.00000000000000E+00
1.76833333333333E-01 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.94281E-02 1.12168E-02 (free atoms)
-1.94280685637562E-02 7.96436308728017E-08 -2.44213284016873E-07
1.94280685637562E-02 -7.96436308728017E-08 2.44213284016873E-07
Gradient of E wrt nuclear positions in reduced coordinates (gred)
2.33136822765074E-01 -6.37149046982413E-07 1.95370627213498E-06
-2.33136822765074E-01 6.37149046982413E-07 -1.95370627213498E-06
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]= -8.65650319648638E+00
--- Iteration: ( 2/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 2, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, }
tolerances: {toldff: 1.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -8.6565216284209 -8.657E+00 7.484E-12 1.161E-05 9.444E-05 1.933E-02
ETOT 2 -8.6565216331617 -4.741E-09 1.578E-13 4.417E-06 7.704E-06 1.933E-02
ETOT 3 -8.6565216349686 -1.807E-09 3.191E-11 6.938E-07 1.881E-06 1.932E-02
At SCF step 3, forces are converged :
for the second time, max diff in force= 1.881E-06 < toldff= 1.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.65945594E-04 sigma(3 2)= 1.93890414E-12
sigma(2 2)= 1.66603248E-04 sigma(3 1)= -5.25418270E-10
sigma(3 3)= 1.66603263E-04 sigma(2 1)= -1.49522383E-10
--- !ResultsGS
iteration_state: {dtset: 1, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 12.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 8.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 8.0000000, ]
lattice_lengths: [ 12.00000, 8.00000, 8.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.6800000E+02
convergence: {deltae: -1.807E-09, res2: 6.938E-07, residm: 3.191E-11, diffor: 1.881E-06, }
etotal : -8.65652163E+00
entropy : 0.00000000E+00
fermie : -4.80790043E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.65945594E-04, -1.49522383E-10, -5.25418270E-10, ]
- [ -1.49522383E-10, 1.66603248E-04, 1.93890414E-12, ]
- [ -5.25418270E-10, 1.93890414E-12, 1.66603263E-04, ]
pressure_GPa: -4.8952E+00
xred :
- [ -1.7687E-01, 2.4381E-10, -7.4760E-10, Si]
- [ 1.7687E-01, -2.4381E-10, 7.4760E-10, Si]
cartesian_forces: # hartree/bohr
- [ -1.93240482E-02, -1.64767898E-08, -5.81838461E-08, ]
- [ 1.93240482E-02, 1.64767898E-08, 5.81838461E-08, ]
force_length_stats: {min: 1.93240482E-02, max: 1.93240482E-02, mean: 1.93240482E-02, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 2.00000 0.982985 0.617864 1.600849 0.365122
2 2.00000 0.982995 0.617865 1.600860 0.365130
---------------------------------------------------------------------
Sum: 1.965980 1.235729 3.201709 0.730251
Total magnetization (from the atomic spheres): 0.730251
Total magnetization (exact up - dn): 2.000000
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-2.12247579679006E+00 1.95048642091095E-09 -5.98082595005907E-09
2.12247579679006E+00 -1.95048642091095E-09 5.98082595005907E-09
Reduced coordinates (xred)
-1.76872983065838E-01 2.43810802613868E-10 -7.47603243757384E-10
1.76872983065838E-01 -2.43810802613868E-10 7.47603243757384E-10
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.93240E-02 1.11567E-02 (free atoms)
-1.93240482111313E-02 -1.64767898430035E-08 -5.81838460629224E-08
1.93240482111313E-02 1.64767898430035E-08 5.81838460629224E-08
Gradient of E wrt nuclear positions in reduced coordinates (gred)
2.31888578533576E-01 1.31814318744028E-07 4.65470768503379E-07
-2.31888578533576E-01 -1.31814318744028E-07 -4.65470768503379E-07
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]= -8.65652163496858E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.84385E-05
Relative =-2.13001E-06
--- Iteration: ( 3/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 3, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, }
tolerances: {toldff: 1.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -8.6565761153728 -8.657E+00 2.635E-11 4.813E-05 2.874E-04 1.904E-02
ETOT 2 -8.6565761431100 -2.774E-08 6.177E-13 1.051E-05 2.270E-05 1.901E-02
ETOT 3 -8.6565761460954 -2.985E-09 1.097E-10 2.698E-06 8.248E-06 1.901E-02
ETOT 4 -8.6565761465784 -4.831E-10 3.186E-11 4.064E-07 2.198E-06 1.900E-02
At SCF step 4, forces are converged :
for the second time, max diff in force= 2.198E-06 < toldff= 1.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.68031514E-04 sigma(3 2)= 4.55889575E-14
sigma(2 2)= 1.66600729E-04 sigma(3 1)= -2.28708421E-11
sigma(3 3)= 1.66600729E-04 sigma(2 1)= -7.32866021E-12
--- !ResultsGS
iteration_state: {dtset: 1, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 12.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 8.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 8.0000000, ]
lattice_lengths: [ 12.00000, 8.00000, 8.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.6800000E+02
convergence: {deltae: -4.831E-10, res2: 4.064E-07, residm: 3.186E-11, diffor: 2.198E-06, }
etotal : -8.65657615E+00
entropy : 0.00000000E+00
fermie : -4.79349884E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.68031514E-04, -7.32866021E-12, -2.28708421E-11, ]
- [ -7.32866021E-12, 1.66600729E-04, 4.55889575E-14, ]
- [ -2.28708421E-11, 4.55889575E-14, 1.66600729E-04, ]
pressure_GPa: -4.9156E+00
xred :
- [ -1.7699E-01, 3.8674E-10, -1.8514E-09, Si]
- [ 1.7699E-01, -3.8674E-10, 1.8514E-09, Si]
cartesian_forces: # hartree/bohr
- [ -1.90035105E-02, -1.59316290E-09, -3.42031701E-09, ]
- [ 1.90035105E-02, 1.59316290E-09, 3.42031701E-09, ]
force_length_stats: {min: 1.90035105E-02, max: 1.90035105E-02, mean: 1.90035105E-02, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 2.00000 0.982884 0.617724 1.600608 0.365159
2 2.00000 0.982903 0.617728 1.600631 0.365175
---------------------------------------------------------------------
Sum: 1.965787 1.235453 3.201239 0.730334
Total magnetization (from the atomic spheres): 0.730334
Total magnetization (exact up - dn): 2.000000
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-2.12389809220706E+00 3.09393392366135E-09 -1.48115169908585E-08
2.12389809220706E+00 -3.09393392366135E-09 1.48115169908585E-08
Reduced coordinates (xred)
-1.76991507683922E-01 3.86741740457669E-10 -1.85143962385731E-09
1.76991507683922E-01 -3.86741740457669E-10 1.85143962385731E-09
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.90035E-02 1.09717E-02 (free atoms)
-1.90035105406159E-02 -1.59316290105991E-09 -3.42031700539022E-09
1.90035105406159E-02 1.59316290105991E-09 3.42031700539022E-09
Gradient of E wrt nuclear positions in reduced coordinates (gred)
2.28042126487391E-01 1.27453032084792E-08 2.73625360431218E-08
-2.28042126487391E-01 -1.27453032084792E-08 -2.73625360431218E-08
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 1.89809E-05 1.09586E-05 (free atoms)
-1.89809220706394E-05 3.09393392366135E-11 -1.48115169908585E-10
1.89809220706394E-05 -3.09393392366135E-11 1.48115169908585E-10
Kinetic energy of ions (ekin) [Ha]= 1.83887727155794E-05
Total energy (etotal) [Ha]= -8.65657614657842E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-5.45116E-05
Relative =-6.29715E-06
--- Iteration: ( 4/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 4, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, }
tolerances: {toldff: 1.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -8.6566642672215 -8.657E+00 7.059E-11 1.353E-04 4.659E-04 1.854E-02
ETOT 2 -8.6566643459690 -7.875E-08 2.359E-12 2.986E-05 3.811E-05 1.850E-02
ETOT 3 -8.6566643544877 -8.519E-09 3.065E-10 8.144E-06 1.406E-05 1.849E-02
ETOT 4 -8.6566643560016 -1.514E-09 8.810E-11 1.540E-06 3.491E-06 1.848E-02
ETOT 5 -8.6566643565201 -5.185E-10 1.322E-11 7.190E-08 6.589E-07 1.848E-02
At SCF step 5, forces are converged :
for the second time, max diff in force= 6.589E-07 < toldff= 1.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.71407985E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.66621008E-04 sigma(3 1)= 1.41525419E-12
sigma(3 3)= 1.66621008E-04 sigma(2 1)= -6.52773453E-13
--- !ResultsGS
iteration_state: {dtset: 1, itime: 4, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 12.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 8.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 8.0000000, ]
lattice_lengths: [ 12.00000, 8.00000, 8.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.6800000E+02
convergence: {deltae: -5.185E-10, res2: 7.190E-08, residm: 1.322E-11, diffor: 6.589E-07, }
etotal : -8.65666436E+00
entropy : 0.00000000E+00
fermie : -4.76991288E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.71407985E-04, -6.52773453E-13, 1.41525419E-12, ]
- [ -6.52773453E-13, 1.66621008E-04, 0.00000000E+00, ]
- [ 1.41525419E-12, 0.00000000E+00, 1.66621008E-04, ]
pressure_GPa: -4.9491E+00
xred :
- [ -1.7719E-01, 5.1992E-10, -2.9762E-09, Si]
- [ 1.7719E-01, -5.1992E-10, 2.9762E-09, Si]
cartesian_forces: # hartree/bohr
- [ -1.84812813E-02, -1.80569504E-10, 5.60586058E-10, ]
- [ 1.84812813E-02, 1.80569504E-10, -5.60586058E-10, ]
force_length_stats: {min: 1.84812813E-02, max: 1.84812813E-02, mean: 1.84812813E-02, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 2.00000 0.982733 0.617497 1.600230 0.365236
2 2.00000 0.982731 0.617496 1.600227 0.365235
---------------------------------------------------------------------
Sum: 1.965464 1.234993 3.200457 0.730471
Total magnetization (from the atomic spheres): 0.730471
Total magnetization (exact up - dn): 2.000000
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-2.12625118620401E+00 4.15934775138307E-09 -2.38097363525321E-08
2.12625118620401E+00 -4.15934775138307E-09 2.38097363525321E-08
Reduced coordinates (xred)
-1.77187598850334E-01 5.19918468922883E-10 -2.97621704406651E-09
1.77187598850334E-01 -5.19918468922883E-10 2.97621704406651E-09
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.84813E-02 1.06702E-02 (free atoms)
-1.84812813215125E-02 -1.80569503609948E-10 5.60586057998275E-10
1.84812813215125E-02 1.80569503609948E-10 -5.60586057998275E-10
Gradient of E wrt nuclear positions in reduced coordinates (gred)
2.21775375858151E-01 1.44455602887959E-09 -4.48468846398620E-09
-2.21775375858151E-01 -1.44455602887959E-09 4.48468846398620E-09
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 3.77539E-05 2.17972E-05 (free atoms)
-3.77538941395184E-05 2.20886133047212E-11 -1.78289104024730E-10
3.77538941395184E-05 -2.20886133047212E-11 1.78289104024730E-10
Kinetic energy of ions (ekin) [Ha]= 7.27514477551763E-05
Total energy (etotal) [Ha]= -8.65666435652009E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-8.82099E-05
Relative =-1.01899E-05
--- Iteration: ( 5/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 5, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, }
tolerances: {toldff: 1.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -8.6567823101585 -8.657E+00 1.317E-10 2.521E-04 6.366E-04 1.784E-02
ETOT 2 -8.6567824578087 -1.477E-07 2.513E-12 5.537E-05 5.227E-05 1.779E-02
ETOT 3 -8.6567824742603 -1.645E-08 5.895E-10 1.264E-05 1.792E-05 1.777E-02
ETOT 4 -8.6567824769845 -2.724E-09 1.898E-10 2.350E-07 7.116E-06 1.777E-02
ETOT 5 -8.6567824770616 -7.704E-11 1.375E-12 1.861E-08 2.178E-06 1.777E-02
At SCF step 5, forces are converged :
for the second time, max diff in force= 2.178E-06 < toldff= 1.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.76009355E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.66661946E-04 sigma(3 1)= 3.19565376E-12
sigma(3 3)= 1.66661946E-04 sigma(2 1)= -5.15473367E-13
--- !ResultsGS
iteration_state: {dtset: 1, itime: 5, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 12.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 8.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 8.0000000, ]
lattice_lengths: [ 12.00000, 8.00000, 8.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.6800000E+02
convergence: {deltae: -7.704E-11, res2: 1.861E-08, residm: 1.375E-12, diffor: 2.178E-06, }
etotal : -8.65678248E+00
entropy : 0.00000000E+00
fermie : -4.73752033E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.76009355E-04, -5.15473367E-13, 3.19565376E-12, ]
- [ -5.15473367E-13, 1.66661946E-04, 0.00000000E+00, ]
- [ 3.19565376E-12, 0.00000000E+00, 1.66661946E-04, ]
pressure_GPa: -4.9950E+00
xred :
- [ -1.7746E-01, 6.5199E-10, -4.0976E-09, Si]
- [ 1.7746E-01, -6.5199E-10, 4.0976E-09, Si]
cartesian_forces: # hartree/bohr
- [ -1.77695752E-02, -1.61995774E-10, 1.00703701E-09, ]
- [ 1.77695752E-02, 1.61995774E-10, -1.00703701E-09, ]
force_length_stats: {min: 1.77695752E-02, max: 1.77695752E-02, mean: 1.77695752E-02, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 2.00000 0.982505 0.617177 1.599682 0.365327
2 2.00000 0.982507 0.617178 1.599685 0.365329
---------------------------------------------------------------------
Sum: 1.965011 1.234355 3.199367 0.730656
Total magnetization (from the atomic spheres): 0.730656
Total magnetization (exact up - dn): 2.000000
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-2.12950949981146E+00 5.21591722178551E-09 -3.27804980133979E-08
2.12950949981146E+00 -5.21591722178551E-09 3.27804980133979E-08
Reduced coordinates (xred)
-1.77459124984288E-01 6.51989652723188E-10 -4.09756225167474E-09
1.77459124984288E-01 -6.51989652723188E-10 4.09756225167474E-09
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.77696E-02 1.02593E-02 (free atoms)
-1.77695752020492E-02 -1.61995774142108E-10 1.00703701448402E-09
1.77695752020492E-02 1.61995774142108E-10 -1.00703701448402E-09
Gradient of E wrt nuclear positions in reduced coordinates (gred)
2.13234902424591E-01 1.29596619313687E-09 -8.05629611587212E-09
-2.13234902424591E-01 -1.29596619313687E-09 8.05629611587212E-09
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 5.61141E-05 3.23975E-05 (free atoms)
-5.61140760439649E-05 2.12198329812416E-11 -1.79689810225394E-10
5.61140760439649E-05 -2.12198329812416E-11 1.79689810225394E-10
Kinetic energy of ions (ekin) [Ha]= 1.60716980876417E-04
Total energy (etotal) [Ha]= -8.65678247706157E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.18121E-04
Relative =-1.36449E-05
--- Iteration: ( 6/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 6, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, }
tolerances: {toldff: 1.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -8.6569252759070 -8.657E+00 2.058E-10 4.001E-04 7.955E-04 1.697E-02
ETOT 2 -8.6569255085264 -2.326E-07 3.979E-12 8.814E-05 6.454E-05 1.691E-02
ETOT 3 -8.6569255345317 -2.601E-08 9.332E-10 2.003E-05 2.207E-05 1.689E-02
ETOT 4 -8.6569255388139 -4.282E-09 2.996E-10 3.721E-07 8.609E-06 1.688E-02
ETOT 5 -8.6569255389410 -1.270E-10 2.479E-12 1.941E-08 2.988E-06 1.688E-02
At SCF step 5, forces are converged :
for the second time, max diff in force= 2.988E-06 < toldff= 1.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.81782429E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.66709797E-04 sigma(3 1)= 4.16750403E-12
sigma(3 3)= 1.66709797E-04 sigma(2 1)= -6.26135736E-13
--- !ResultsGS
iteration_state: {dtset: 1, itime: 6, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 12.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 8.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 8.0000000, ]
lattice_lengths: [ 12.00000, 8.00000, 8.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.6800000E+02
convergence: {deltae: -1.270E-10, res2: 1.941E-08, residm: 2.479E-12, diffor: 2.988E-06, }
etotal : -8.65692554E+00
entropy : 0.00000000E+00
fermie : -4.69665439E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.81782429E-04, -6.26135736E-13, 4.16750403E-12, ]
- [ -6.26135736E-13, 1.66709797E-04, 0.00000000E+00, ]
- [ 4.16750403E-12, 0.00000000E+00, 1.66709797E-04, ]
pressure_GPa: -5.0526E+00
xred :
- [ -1.7780E-01, 7.8307E-10, -5.2127E-09, Si]
- [ 1.7780E-01, -7.8307E-10, 5.2127E-09, Si]
cartesian_forces: # hartree/bohr
- [ -1.68818941E-02, -1.95795118E-10, 1.30334329E-09, ]
- [ 1.68818941E-02, 1.95795118E-10, -1.30334329E-09, ]
force_length_stats: {min: 1.68818941E-02, max: 1.68818941E-02, mean: 1.68818941E-02, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 2.00000 0.996469 0.628447 1.624916 0.368022
2 2.00000 0.996466 0.628446 1.624913 0.368020
---------------------------------------------------------------------
Sum: 1.992935 1.256893 3.249828 0.736042
Total magnetization (from the atomic spheres): 0.736042
Total magnetization (exact up - dn): 2.000000
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-2.13363817341523E+00 6.26455208262164E-09 -4.17019346497619E-08
2.13363817341523E+00 -6.26455208262164E-09 4.17019346497619E-08
Reduced coordinates (xred)
-1.77803181117936E-01 7.83069010327705E-10 -5.21274183122024E-09
1.77803181117936E-01 -7.83069010327705E-10 5.21274183122024E-09
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.68819E-02 9.74677E-03 (free atoms)
-1.68818940972986E-02 -1.95795118406044E-10 1.30334328754341E-09
1.68818940972986E-02 1.95795118406044E-10 -1.30334328754341E-09
Gradient of E wrt nuclear positions in reduced coordinates (gred)
2.02582729167584E-01 1.56636094724835E-09 -1.04267463003473E-08
-2.02582729167584E-01 -1.56636094724835E-09 1.04267463003473E-08
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 7.38699E-05 4.26488E-05 (free atoms)
-7.38698721122111E-05 2.10520433123858E-11 -1.78921982972298E-10
7.38698721122111E-05 -2.10520433123858E-11 1.78921982972298E-10
Kinetic energy of ions (ekin) [Ha]= 2.78517717250808E-04
Total energy (etotal) [Ha]= -8.65692553894097E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.43062E-04
Relative =-1.65259E-05
--- Iteration: ( 7/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 7, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, }
tolerances: {toldff: 1.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -8.6570873081719 -8.657E+00 2.876E-10 5.679E-04 9.365E-04 1.595E-02
ETOT 2 -8.6570876354649 -3.273E-07 5.631E-12 1.261E-04 7.508E-05 1.587E-02
ETOT 3 -8.6570876724203 -3.696E-08 1.328E-09 2.841E-05 2.566E-05 1.584E-02
ETOT 4 -8.6570876784397 -6.019E-09 4.226E-10 5.321E-07 9.764E-06 1.583E-02
ETOT 5 -8.6570876786235 -1.838E-10 3.661E-12 2.562E-08 3.656E-06 1.584E-02
At SCF step 5, forces are converged :
for the second time, max diff in force= 3.656E-06 < toldff= 1.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.88614287E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.66768254E-04 sigma(3 1)= 5.17117728E-12
sigma(3 3)= 1.66768254E-04 sigma(2 1)= -7.46921785E-13
--- !ResultsGS
iteration_state: {dtset: 1, itime: 7, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 12.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 8.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 8.0000000, ]
lattice_lengths: [ 12.00000, 8.00000, 8.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.6800000E+02
convergence: {deltae: -1.838E-10, res2: 2.562E-08, residm: 3.661E-12, diffor: 3.656E-06, }
etotal : -8.65708768E+00
entropy : 0.00000000E+00
fermie : -4.64791653E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.88614287E-04, -7.46921785E-13, 5.17117728E-12, ]
- [ -7.46921785E-13, 1.66768254E-04, 0.00000000E+00, ]
- [ 5.17117728E-12, 0.00000000E+00, 1.66768254E-04, ]
pressure_GPa: -5.1207E+00
xred :
- [ -1.7822E-01, 9.1295E-10, -6.3199E-09, Si]
- [ 1.7822E-01, -9.1295E-10, 6.3199E-09, Si]
cartesian_forces: # hartree/bohr
- [ -1.58385107E-02, -2.31954784E-10, 1.60594203E-09, ]
- [ 1.58385107E-02, 2.31954784E-10, -1.60594203E-09, ]
force_length_stats: {min: 1.58385107E-02, max: 1.58385107E-02, mean: 1.58385107E-02, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 2.00000 0.977767 0.620494 1.598260 0.357273
2 2.00000 0.977770 0.620494 1.598264 0.357275
---------------------------------------------------------------------
Sum: 1.955537 1.240988 3.196524 0.714549
Total magnetization (from the atomic spheres): 0.714549
Total magnetization (exact up - dn): 2.000000
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-2.13859372808496E+00 7.30359683021090E-09 -5.05595330769364E-08
2.13859372808496E+00 -7.30359683021090E-09 5.05595330769364E-08
Reduced coordinates (xred)
-1.78216144007080E-01 9.12949603776362E-10 -6.31994163461705E-09
1.78216144007080E-01 -9.12949603776362E-10 6.31994163461705E-09
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.58385E-02 9.14437E-03 (free atoms)
-1.58385107222295E-02 -2.31954784153456E-10 1.60594202951695E-09
1.58385107222295E-02 2.31954784153456E-10 -1.60594202951695E-09
Gradient of E wrt nuclear positions in reduced coordinates (gred)
1.90062128666754E-01 1.85563827322765E-09 -1.28475362361356E-08
-1.90062128666754E-01 -1.85563827322765E-09 1.28475362361356E-08
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 9.08423E-05 5.24478E-05 (free atoms)
-9.08422827349575E-05 2.08767960842539E-11 -1.77790350635384E-10
9.08422827349575E-05 -2.08767960842539E-11 1.77790350635384E-10
Kinetic energy of ions (ekin) [Ha]= 4.21205671673671E-04
Total energy (etotal) [Ha]= -8.65708767862350E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.62140E-04
Relative =-1.87293E-05
--- Iteration: ( 8/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 8, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, }
tolerances: {toldff: 1.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -8.6572619868392 -8.657E+00 3.730E-10 7.465E-04 1.059E-03 1.478E-02
ETOT 2 -8.6572624124868 -4.256E-07 7.364E-12 1.673E-04 8.367E-05 1.470E-02
ETOT 3 -8.6572624611596 -4.867E-08 1.754E-09 3.730E-05 2.859E-05 1.467E-02
ETOT 4 -8.6572624689794 -7.820E-09 5.513E-10 7.069E-07 1.054E-05 1.466E-02
ETOT 5 -8.6572624692234 -2.440E-10 4.804E-12 3.789E-08 4.200E-06 1.466E-02
ETOT 6 -8.6572624692434 -1.994E-11 7.191E-13 1.393E-09 1.283E-06 1.466E-02
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.283E-06 < toldff= 1.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.96374065E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.66843084E-04 sigma(3 1)= 6.22357907E-12
sigma(3 3)= 1.66843084E-04 sigma(2 1)= -8.73743547E-13
--- !ResultsGS
iteration_state: {dtset: 1, itime: 8, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 12.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 8.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 8.0000000, ]
lattice_lengths: [ 12.00000, 8.00000, 8.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.6800000E+02
convergence: {deltae: -1.994E-11, res2: 1.393E-09, residm: 7.191E-13, diffor: 1.283E-06, }
etotal : -8.65726247E+00
entropy : 0.00000000E+00
fermie : -4.59200030E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.96374065E-04, -8.73743547E-13, 6.22357907E-12, ]
- [ -8.73743547E-13, 1.66843084E-04, 0.00000000E+00, ]
- [ 6.22357907E-12, 0.00000000E+00, 1.66843084E-04, ]
pressure_GPa: -5.1983E+00
xred :
- [ -1.7869E-01, 1.0414E-09, -7.4173E-09, Si]
- [ 1.7869E-01, -1.0414E-09, 7.4173E-09, Si]
cartesian_forces: # hartree/bohr
- [ -1.46626315E-02, -2.69285656E-10, 1.91801330E-09, ]
- [ 1.46626315E-02, 2.69285656E-10, -1.91801330E-09, ]
force_length_stats: {min: 1.46626315E-02, max: 1.46626315E-02, mean: 1.46626315E-02, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 2.00000 0.977454 0.619951 1.597406 0.357503
2 2.00000 0.977454 0.619952 1.597406 0.357503
---------------------------------------------------------------------
Sum: 1.954908 1.239903 3.194811 0.715005
Total magnetization (from the atomic spheres): 0.715005
Total magnetization (exact up - dn): 2.000000
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-2.14432505853870E+00 8.33128035150249E-09 -5.93384719029094E-08
2.14432505853870E+00 -8.33128035150249E-09 5.93384719029094E-08
Reduced coordinates (xred)
-1.78693754878225E-01 1.04141004393781E-09 -7.41730898786367E-09
1.78693754878225E-01 -1.04141004393781E-09 7.41730898786367E-09
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.46626E-02 8.46547E-03 (free atoms)
-1.46626315174565E-02 -2.69285656260548E-10 1.91801329725709E-09
1.46626315174565E-02 2.69285656260548E-10 -1.91801329725709E-09
Gradient of E wrt nuclear positions in reduced coordinates (gred)
1.75951578209478E-01 2.15428525008439E-09 -1.53441063780568E-08
-1.75951578209478E-01 -2.15428525008439E-09 1.53441063780568E-08
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 1.06869E-04 6.17008E-05 (free atoms)
-1.06868851234609E-04 2.06672826888084E-11 -1.76365372531474E-10
1.06868851234609E-04 -2.06672826888084E-11 1.76365372531474E-10
Kinetic energy of ions (ekin) [Ha]= 5.82935380193946E-04
Total energy (etotal) [Ha]= -8.65726246924339E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.74791E-04
Relative =-2.01903E-05
--- Iteration: ( 9/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 9, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, }
tolerances: {toldff: 1.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -8.6574426712039 -8.657E+00 4.585E-10 9.247E-04 1.162E-03 1.350E-02
ETOT 2 -8.6574431915951 -5.204E-07 9.063E-12 2.096E-04 9.002E-05 1.341E-02
ETOT 3 -8.6574432519936 -6.040E-08 2.185E-09 4.610E-05 3.074E-05 1.338E-02
ETOT 4 -8.6574432615238 -9.530E-09 6.763E-10 8.772E-07 1.088E-05 1.337E-02
ETOT 5 -8.6574432618511 -3.273E-10 8.657E-12 3.983E-09 5.764E-06 1.337E-02
ETOT 6 -8.6574432618563 -5.167E-12 2.066E-13 9.749E-10 5.164E-07 1.338E-02
At SCF step 6, forces are converged :
for the second time, max diff in force= 5.164E-07 < toldff= 1.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.04948236E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.66924687E-04 sigma(3 1)= 7.32674177E-12
sigma(3 3)= 1.66924687E-04 sigma(2 1)= -1.00658758E-12
--- !ResultsGS
iteration_state: {dtset: 1, itime: 9, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 12.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 8.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 8.0000000, ]
lattice_lengths: [ 12.00000, 8.00000, 8.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.6800000E+02
convergence: {deltae: -5.167E-12, res2: 9.749E-10, residm: 2.066E-13, diffor: 5.164E-07, }
etotal : -8.65744326E+00
entropy : 0.00000000E+00
fermie : -4.52960485E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.04948236E-04, -1.00658758E-12, 7.32674177E-12, ]
- [ -1.00658758E-12, 1.66924687E-04, 0.00000000E+00, ]
- [ 7.32674177E-12, 0.00000000E+00, 1.66924687E-04, ]
pressure_GPa: -5.2840E+00
xred :
- [ -1.7923E-01, 1.1682E-09, -8.5029E-09, Si]
- [ 1.7923E-01, -1.1682E-09, 8.5029E-09, Si]
cartesian_forces: # hartree/bohr
- [ -1.33754874E-02, -3.07964214E-10, 2.24157566E-09, ]
- [ 1.33754874E-02, 3.07964214E-10, -2.24157566E-09, ]
force_length_stats: {min: 1.33754874E-02, max: 1.33754874E-02, mean: 1.33754874E-02, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 2.00000 0.977089 0.619337 1.596426 0.357752
2 2.00000 0.977089 0.619337 1.596426 0.357753
---------------------------------------------------------------------
Sum: 1.954178 1.238673 3.192852 0.715505
Total magnetization (from the atomic spheres): 0.715505
Total magnetization (exact up - dn): 2.000000
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-2.15077456980253E+00 9.34577416734930E-09 -6.80234657680505E-08
2.15077456980253E+00 -9.34577416734930E-09 6.80234657680505E-08
Reduced coordinates (xred)
-1.79231214150211E-01 1.16822177091866E-09 -8.50293322100632E-09
1.79231214150211E-01 -1.16822177091866E-09 8.50293322100632E-09
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.33755E-02 7.72234E-03 (free atoms)
-1.33754873625408E-02 -3.07964214243631E-10 2.24157565608395E-09
1.33754873625408E-02 3.07964214243631E-10 -2.24157565608395E-09
Gradient of E wrt nuclear positions in reduced coordinates (gred)
1.60505848350489E-01 2.46371371394905E-09 -1.79326052486716E-08
-1.60505848350489E-01 -2.46371371394905E-09 1.79326052486716E-08
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 1.21808E-04 7.03261E-05 (free atoms)
-1.21808417175746E-04 2.04217733713841E-11 -1.74639326911142E-10
1.21808417175746E-04 -2.04217733713841E-11 1.74639326911142E-10
Kinetic energy of ions (ekin) [Ha]= 7.57308327463115E-04
Total energy (etotal) [Ha]= -8.65744326185632E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.80793E-04
Relative =-2.08831E-05
--- Iteration: (10/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 10, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, }
tolerances: {toldff: 1.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -8.6576228152538 -8.658E+00 5.392E-10 1.097E-03 1.243E-03 1.213E-02
ETOT 2 -8.6576234235481 -6.083E-07 1.066E-11 2.517E-04 9.436E-05 1.204E-02
ETOT 3 -8.6576234954167 -7.187E-08 2.611E-09 5.451E-05 3.221E-05 1.201E-02
ETOT 4 -8.6576235065281 -1.111E-08 7.931E-10 1.053E-06 1.085E-05 1.199E-02
ETOT 5 -8.6576235069242 -3.961E-10 1.054E-11 4.752E-09 6.389E-06 1.200E-02
ETOT 6 -8.6576235069304 -6.240E-12 2.523E-13 1.012E-09 5.712E-07 1.200E-02
At SCF step 6, forces are converged :
for the second time, max diff in force= 5.712E-07 < toldff= 1.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.14193861E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.67018221E-04 sigma(3 1)= 8.48020195E-12
sigma(3 3)= 1.67018221E-04 sigma(2 1)= -1.14528096E-12
--- !ResultsGS
iteration_state: {dtset: 1, itime: 10, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 12.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 8.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 8.0000000, ]
lattice_lengths: [ 12.00000, 8.00000, 8.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.6800000E+02
convergence: {deltae: -6.240E-12, res2: 1.012E-09, residm: 2.523E-13, diffor: 5.712E-07, }
etotal : -8.65762351E+00
entropy : 0.00000000E+00
fermie : -4.46153450E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.14193861E-04, -1.14528096E-12, 8.48020195E-12, ]
- [ -1.14528096E-12, 1.67018221E-04, 0.00000000E+00, ]
- [ 8.48020195E-12, 0.00000000E+00, 1.67018221E-04, ]
pressure_GPa: -5.3765E+00
xred :
- [ -1.7982E-01, 1.2931E-09, -9.5748E-09, Si]
- [ 1.7982E-01, -1.2931E-09, 9.5748E-09, Si]
cartesian_forces: # hartree/bohr
- [ -1.20019573E-02, -3.47839364E-10, 2.57554298E-09, ]
- [ 1.20019573E-02, 3.47839364E-10, -2.57554298E-09, ]
force_length_stats: {min: 1.20019573E-02, max: 1.20019573E-02, mean: 1.20019573E-02, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 2.00000 0.976672 0.618654 1.595326 0.358018
2 2.00000 0.976672 0.618654 1.595326 0.358018
---------------------------------------------------------------------
Sum: 1.953344 1.237308 3.190652 0.716036
Total magnetization (from the atomic spheres): 0.716036
Total magnetization (exact up - dn): 2.000000
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-2.15787921710644E+00 1.03451837884796E-08 -7.65986664750767E-08
2.15787921710644E+00 -1.03451837884796E-08 7.65986664750767E-08
Reduced coordinates (xred)
-1.79823268092204E-01 1.29314797355995E-09 -9.57483330938458E-09
1.79823268092204E-01 -1.29314797355995E-09 9.57483330938458E-09
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.20020E-02 6.92933E-03 (free atoms)
-1.20019573351480E-02 -3.47839363770632E-10 2.57554297515566E-09
1.20019573351480E-02 3.47839363770632E-10 -2.57554297515566E-09
Gradient of E wrt nuclear positions in reduced coordinates (gred)
1.44023488021777E-01 2.78271491016506E-09 -2.06043438012453E-08
-1.44023488021777E-01 -2.78271491016506E-09 2.06043438012453E-08
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 1.35542E-04 7.82550E-05 (free atoms)
-1.35541585677483E-04 2.01390343697709E-11 -1.72601945721673E-10
1.35541585677483E-04 -2.01390343697709E-11 1.72601945721673E-10
Kinetic energy of ions (ekin) [Ha]= 9.37698576807226E-04
Total energy (etotal) [Ha]= -8.65762350693041E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.80245E-04
Relative =-2.08194E-05
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 63.131E-15; max= 25.229E-14
reduced coordinates (array xred) for 2 atoms
-0.179823268092 0.000000001293 -0.000000009575
0.179823268092 -0.000000001293 0.000000009575
rms dE/dt= 8.3152E-02; max dE/dt= 1.4402E-01; dE/dt below (all hartree)
1 0.144023564155 0.000000002783 -0.000000020604
2 -0.144023411889 -0.000000002783 0.000000020604
cartesian coordinates (angstrom) at end:
1 -1.14190050058276 0.00000000547444 -0.00000004053427
2 1.14190050058276 -0.00000000547444 0.00000004053427
cartesian forces (hartree/bohr) at end:
1 -0.01200195733515 -0.00000000034784 0.00000000257554
2 0.01200195733515 0.00000000034784 -0.00000000257554
frms,max,avg= 6.9293333E-03 1.2001957E-02 -6.344E-09 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.61716540851837 -0.00000001788662 0.00000013243973
2 0.61716540851837 0.00000001788662 -0.00000013243973
frms,max,avg= 3.5632061E-01 6.1716541E-01 -3.262E-07 0.000E+00 0.000E+00 e/A
length scales= 12.000000000000 8.000000000000 8.000000000000 bohr
= 6.350126503080 4.233417668720 4.233417668720 angstroms
prteigrs : about to open file t21o_DS1_EIG
Fermi (or HOMO) energy (hartree) = -0.04462 Average Vxc (hartree)= -0.22351
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.36377 -0.21726 -0.09731 -0.04462 -0.04462
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.32736 -0.18855 -0.08144
Fermi (or HOMO) energy (eV) = -1.21405 Average Vxc (eV)= -6.08198
Eigenvalues ( eV ) for nkpt= 1 k points, SPIN UP:
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-9.89868 -5.91187 -2.64806 -1.21405 -1.21405
Eigenvalues ( eV ) for nkpt= 1 k points, SPIN DOWN:
kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-8.90789 -5.13068 -2.21603
--- !EnergyTerms
iteration_state : {dtset: 1, itime: 10, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 2.52883269501766E+00
hartree : 1.51200470714318E+00
xc : -3.22864163398869E+00
Ewald energy : -5.51151606295953E+00
psp_core : 2.98722879456821E-02
local_psp : -6.02781746645029E+00
non_local_psp : 2.03964196636157E+00
total_energy : -8.65762350693041E+00
total_energy_eV : -2.35585916562443E+02
band_energy : -1.36491731358434E+00
...
rms coord change= 1.7262E-03 atom, delta coord (reduced):
1 -0.002989934759 0.000000001293 -0.000000009575
2 0.002989934759 -0.000000001293 0.000000009575
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.14193861E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.67018221E-04 sigma(3 1)= 8.48020195E-12
sigma(3 3)= 1.67018221E-04 sigma(2 1)= -1.14528096E-12
-Cartesian components of stress tensor (GPa) [Pressure= -5.3765E+00 GPa]
- sigma(1 1)= 6.30179991E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 4.91384489E+00 sigma(3 1)= 2.49496113E-07
- sigma(3 3)= 4.91384488E+00 sigma(2 1)= -3.36953235E-08
================================================================================
== 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: 5, nsppol: 2, nspinor: 1, nspden: 2, mpw: 203, }
cutoff_energies: {ecut: 5.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 2.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 7, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 12.0000000 0.0000000 0.0000000 G(1)= 0.0833333 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= 7.6800000E+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= 27 18 18
ecut(hartree)= 5.000 => boxcut(ratio)= 2.15249
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 405.000 405.000
================================================================================
=== [ionmov= 7] Verlet algorithm blocking every atom where dot(vel,force)<0
================================================================================
--- Iteration: ( 1/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, }
tolerances: {toldff: 1.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -8.6206278506850 -8.621E+00 1.624E-02 1.020E+01 2.422E-02 2.422E-02
ETOT 2 -8.6534339039232 -3.281E-02 1.049E-05 4.678E+00 1.809E-02 6.136E-03
ETOT 3 -8.6560164403784 -2.583E-03 6.799E-05 8.786E-01 8.439E-03 1.457E-02
ETOT 4 -8.6563895563149 -3.731E-04 2.501E-05 1.642E-01 5.977E-03 2.055E-02
ETOT 5 -8.6564932608574 -1.037E-04 1.934E-06 1.469E-02 8.070E-04 1.974E-02
ETOT 6 -8.6565011720779 -7.911E-06 1.945E-07 5.560E-03 2.858E-04 1.946E-02
ETOT 7 -8.6565030012291 -1.829E-06 6.023E-08 3.285E-04 6.602E-06 1.945E-02
ETOT 8 -8.6565031743763 -1.731E-07 3.082E-09 2.987E-05 1.425E-05 1.944E-02
ETOT 9 -8.6565031919223 -1.755E-08 6.277E-10 8.265E-06 6.827E-06 1.943E-02
ETOT 10 -8.6565031964864 -4.564E-09 8.199E-11 9.558E-07 3.315E-06 1.943E-02
At SCF step 10, forces are converged :
for the second time, max diff in force= 3.315E-06 < toldff= 1.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.65331564E-04 sigma(3 2)= 7.57628107E-11
sigma(2 2)= 1.66578874E-04 sigma(3 1)= -3.37973594E-10
sigma(3 3)= 1.66578662E-04 sigma(2 1)= -1.40970020E-12
--- !ResultsGS
iteration_state: {dtset: 2, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 12.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 8.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 8.0000000, ]
lattice_lengths: [ 12.00000, 8.00000, 8.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.6800000E+02
convergence: {deltae: -4.564E-09, res2: 9.558E-07, residm: 8.199E-11, diffor: 3.315E-06, }
etotal : -8.65650320E+00
entropy : 0.00000000E+00
fermie : -4.81241300E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.65331564E-04, -1.40970020E-12, -3.37973594E-10, ]
- [ -1.40970020E-12, 1.66578874E-04, 7.57628107E-11, ]
- [ -3.37973594E-10, 7.57628107E-11, 1.66578662E-04, ]
pressure_GPa: -4.8887E+00
xred :
- [ -1.7683E-01, 0.0000E+00, 0.0000E+00, Si]
- [ 1.7683E-01, 0.0000E+00, 0.0000E+00, Si]
cartesian_forces: # hartree/bohr
- [ -1.94280686E-02, 7.96436309E-08, -2.44213284E-07, ]
- [ 1.94280686E-02, -7.96436309E-08, 2.44213284E-07, ]
force_length_stats: {min: 1.94280686E-02, max: 1.94280686E-02, mean: 1.94280686E-02, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 2.00000 0.983035 0.617913 1.600947 0.365122
2 2.00000 0.983010 0.617902 1.600912 0.365108
---------------------------------------------------------------------
Sum: 1.966045 1.235815 3.201859 0.730230
Total magnetization (from the atomic spheres): 0.730230
Total magnetization (exact up - dn): 2.000000
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-2.12200000000000E+00 0.00000000000000E+00 0.00000000000000E+00
2.12200000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
-1.76833333333333E-01 0.00000000000000E+00 0.00000000000000E+00
1.76833333333333E-01 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.94281E-02 1.12168E-02 (free atoms)
-1.94280685637562E-02 7.96436308728017E-08 -2.44213284016873E-07
1.94280685637562E-02 -7.96436308728017E-08 2.44213284016873E-07
Gradient of E wrt nuclear positions in reduced coordinates (gred)
2.33136822765074E-01 -6.37149046982413E-07 1.95370627213498E-06
-2.33136822765074E-01 6.37149046982413E-07 -1.95370627213498E-06
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]= -8.65650319648638E+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: 20, nline: 3, wfoptalg: 0, }
tolerances: {toldff: 1.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -8.6570999531998 -8.657E+00 3.410E-09 6.955E-03 3.325E-03 1.610E-02
ETOT 2 -8.6571040414251 -4.088E-06 6.822E-11 1.506E-03 2.666E-04 1.584E-02
ETOT 3 -8.6571044877192 -4.463E-07 1.566E-08 3.493E-04 9.039E-05 1.575E-02
ETOT 4 -8.6571045634205 -7.570E-08 5.138E-09 8.084E-06 3.501E-05 1.571E-02
ETOT 5 -8.6571045654246 -2.004E-09 3.653E-11 2.354E-06 6.264E-06 1.572E-02
ETOT 6 -8.6571045662901 -8.655E-10 2.964E-11 1.600E-08 1.013E-05 1.573E-02
ETOT 7 -8.6571045663085 -1.845E-11 1.041E-12 2.308E-09 7.934E-07 1.573E-02
ETOT 8 -8.6571045663104 -1.851E-12 1.182E-13 5.161E-10 1.359E-07 1.573E-02
At SCF step 8, forces are converged :
for the second time, max diff in force= 1.359E-07 < toldff= 1.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.89334433E-04 sigma(3 2)= -1.03410698E-13
sigma(2 2)= 1.66777416E-04 sigma(3 1)= 1.73787843E-11
sigma(3 3)= 1.66777416E-04 sigma(2 1)= -8.58105192E-12
--- !ResultsGS
iteration_state: {dtset: 2, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 12.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 8.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 8.0000000, ]
lattice_lengths: [ 12.00000, 8.00000, 8.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.6800000E+02
convergence: {deltae: -1.851E-12, res2: 5.161E-10, residm: 1.182E-13, diffor: 1.359E-07, }
etotal : -8.65710457E+00
entropy : 0.00000000E+00
fermie : -4.64270832E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.89334433E-04, -8.58105192E-12, 1.73787843E-11, ]
- [ -8.58105192E-12, 1.66777416E-04, -1.03410698E-13, ]
- [ 1.73787843E-11, -1.03410698E-13, 1.66777416E-04, ]
pressure_GPa: -5.1280E+00
xred :
- [ -1.7826E-01, 8.7772E-09, -2.6914E-08, Si]
- [ 1.7826E-01, -8.7772E-09, 2.6914E-08, Si]
cartesian_forces: # hartree/bohr
- [ -1.57286314E-02, -2.69248233E-09, 5.32695645E-09, ]
- [ 1.57286314E-02, 2.69248233E-09, -5.32695645E-09, ]
force_length_stats: {min: 1.57286314E-02, max: 1.57286314E-02, mean: 1.57286314E-02, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 2.00000 0.977739 0.620444 1.598183 0.357295
2 2.00000 0.977740 0.620444 1.598184 0.357296
---------------------------------------------------------------------
Sum: 1.955479 1.240888 3.196367 0.714591
Total magnetization (from the atomic spheres): 0.714591
Total magnetization (exact up - dn): 2.000000
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-2.13912868444222E+00 7.02175111527940E-08 -2.15309734202127E-07
2.13912868444222E+00 -7.02175111527940E-08 2.15309734202127E-07
Reduced coordinates (xred)
-1.78260723703518E-01 8.77718889409925E-09 -2.69137167752658E-08
1.78260723703518E-01 -8.77718889409925E-09 2.69137167752658E-08
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.57286E-02 9.08093E-03 (free atoms)
-1.57286313950129E-02 -2.69248233385896E-09 5.32695644807156E-09
1.57286313950129E-02 2.69248233385896E-09 -5.32695644807156E-09
Gradient of E wrt nuclear positions in reduced coordinates (gred)
1.88743576740155E-01 2.15398586708717E-08 -4.26156515845725E-08
-1.88743576740155E-01 -2.15398586708717E-08 4.26156515845725E-08
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]= -8.65710456631039E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-6.01370E-04
Relative =-6.94679E-05
--- Iteration: ( 3/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 3, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, }
tolerances: {toldff: 1.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -8.6580983226446 -8.658E+00 4.883E-08 4.371E-02 7.665E-03 8.063E-03
ETOT 2 -8.6581226367788 -2.431E-05 4.281E-10 9.708E-03 5.398E-04 7.523E-03
ETOT 3 -8.6581254242887 -2.788E-06 9.732E-08 2.146E-03 1.760E-04 7.347E-03
ETOT 4 -8.6581258750790 -4.508E-07 3.167E-08 4.089E-05 5.688E-05 7.290E-03
ETOT 5 -8.6581258908739 -1.579E-08 4.142E-10 2.001E-07 4.003E-05 7.330E-03
ETOT 6 -8.6581258911278 -2.538E-10 9.157E-12 3.064E-08 3.374E-06 7.334E-03
ETOT 7 -8.6581258911581 -3.038E-11 1.753E-12 3.927E-09 4.582E-07 7.334E-03
At SCF step 7, forces are converged :
for the second time, max diff in force= 4.582E-07 < toldff= 1.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.46439377E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.67387877E-04 sigma(3 1)= 5.07771905E-11
sigma(3 3)= 1.67387877E-04 sigma(2 1)= -1.63811547E-11
--- !ResultsGS
iteration_state: {dtset: 2, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 12.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 8.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 8.0000000, ]
lattice_lengths: [ 12.00000, 8.00000, 8.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.6800000E+02
convergence: {deltae: -3.038E-11, res2: 3.927E-09, residm: 1.753E-12, diffor: 4.582E-07, }
etotal : -8.65812589E+00
entropy : 0.00000000E+00
fermie : -4.21734637E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.46439377E-04, -1.63811547E-11, 5.07771905E-11, ]
- [ -1.63811547E-11, 1.67387877E-04, 0.00000000E+00, ]
- [ 5.07771905E-11, 0.00000000E+00, 1.67387877E-04, ]
pressure_GPa: -5.7000E+00
xred :
- [ -1.8200E-01, 1.6961E-08, -5.2653E-08, Si]
- [ 1.8200E-01, -1.6961E-08, 5.2653E-08, Si]
cartesian_forces: # hartree/bohr
- [ -7.33431851E-03, -4.87271496E-09, 1.51130103E-08, ]
- [ 7.33431851E-03, 4.87271496E-09, -1.51130103E-08, ]
force_length_stats: {min: 7.33431851E-03, max: 7.33431851E-03, mean: 7.33431851E-03, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 2.00000 0.949784 0.597602 1.547386 0.352182
2 2.00000 0.949784 0.597602 1.547386 0.352182
---------------------------------------------------------------------
Sum: 1.899567 1.195204 3.094772 0.704363
Total magnetization (from the atomic spheres): 0.704363
Total magnetization (exact up - dn): 2.000000
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-2.18399154770814E+00 1.35687388220236E-07 -4.21226485696062E-07
2.18399154770814E+00 -1.35687388220236E-07 4.21226485696062E-07
Reduced coordinates (xred)
-1.81999295642345E-01 1.69609235275295E-08 -5.26533107120077E-08
1.81999295642345E-01 -1.69609235275295E-08 5.26533107120077E-08
Cartesian forces (fcart) [Ha/bohr]; max,rms= 7.33432E-03 4.23447E-03 (free atoms)
-7.33431850888230E-03 -4.87271496358873E-09 1.51130102617043E-08
7.33431850888230E-03 4.87271496358873E-09 -1.51130102617043E-08
Gradient of E wrt nuclear positions in reduced coordinates (gred)
8.80118221065876E-02 3.89817197087098E-08 -1.20904082093634E-07
-8.80118221065876E-02 -3.89817197087098E-08 1.20904082093634E-07
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 1.03319E-04 5.96514E-05 (free atoms)
-1.03319246180229E-04 2.26145647033727E-10 -7.02044142826769E-10
1.03319246180229E-04 -2.26145647033727E-10 7.02044142826769E-10
Kinetic energy of ions (ekin) [Ha]= 5.44854560716439E-04
Total energy (etotal) [Ha]= -8.65812589115815E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.02132E-03
Relative =-1.17968E-04
--- Iteration: ( 4/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 4, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, }
tolerances: {toldff: 1.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -8.6584279081894 -8.658E+00 9.229E-08 6.129E-02 7.904E-03 5.695E-04
ETOT 2 -8.6584583430446 -3.043E-05 5.770E-10 1.479E-02 4.402E-04 1.010E-03
ETOT 3 -8.6584623314825 -3.988E-06 1.447E-07 2.897E-03 1.312E-04 1.141E-03
ETOT 4 -8.6584628819918 -5.505E-07 4.070E-08 6.236E-05 1.224E-05 1.153E-03
ETOT 5 -8.6584629075933 -2.560E-08 6.730E-10 4.920E-07 5.174E-05 1.101E-03
ETOT 6 -8.6584629080242 -4.308E-10 1.415E-11 4.450E-08 3.387E-06 1.098E-03
ETOT 7 -8.6584629080795 -5.532E-11 2.602E-12 6.695E-09 9.219E-07 1.097E-03
At SCF step 7, forces are converged :
for the second time, max diff in force= 9.219E-07 < toldff= 1.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.08927271E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.68347088E-04 sigma(3 1)= 8.22099147E-11
sigma(3 3)= 1.68347088E-04 sigma(2 1)= -2.63629969E-11
--- !ResultsGS
iteration_state: {dtset: 2, itime: 4, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 12.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 8.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 8.0000000, ]
lattice_lengths: [ 12.00000, 8.00000, 8.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.6800000E+02
convergence: {deltae: -5.532E-11, res2: 6.695E-09, residm: 2.602E-12, diffor: 9.219E-07, }
etotal : -8.65846291E+00
entropy : 0.00000000E+00
fermie : -3.70979277E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 3.08927271E-04, -2.63629969E-11, 8.22099147E-11, ]
- [ -2.63629969E-11, 1.68347088E-04, 0.00000000E+00, ]
- [ 8.22099147E-11, 0.00000000E+00, 1.68347088E-04, ]
pressure_GPa: -6.3316E+00
xred :
- [ -1.8682E-01, 2.4071E-08, -7.5062E-08, Si]
- [ 1.8682E-01, -2.4071E-08, 7.5062E-08, Si]
cartesian_forces: # hartree/bohr
- [ 1.09708067E-03, -7.69078213E-09, 2.39828528E-08, ]
- [ -1.09708067E-03, 7.69078213E-09, -2.39828528E-08, ]
force_length_stats: {min: 1.09708067E-03, max: 1.09708067E-03, mean: 1.09708067E-03, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 2.00000 0.949719 0.594855 1.544574 0.354864
2 2.00000 0.949719 0.594855 1.544575 0.354864
---------------------------------------------------------------------
Sum: 1.899439 1.189711 3.089149 0.709728
Total magnetization (from the atomic spheres): 0.709728
Total magnetization (exact up - dn): 2.000000
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-2.24178696028282E+00 1.92565243212577E-07 -6.00494578534583E-07
2.24178696028282E+00 -1.92565243212577E-07 6.00494578534583E-07
Reduced coordinates (xred)
-1.86815580023568E-01 2.40706554015721E-08 -7.50618223168229E-08
1.86815580023568E-01 -2.40706554015721E-08 7.50618223168229E-08
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.09708E-03 6.33400E-04 (free atoms)
1.09708066962952E-03 -7.69078213330240E-09 2.39828528288764E-08
-1.09708066962952E-03 7.69078213330240E-09 -2.39828528288764E-08
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-1.31649680355543E-02 6.15262570664192E-08 -1.91862822631011E-07
1.31649680355543E-02 -6.15262570664192E-08 1.91862822631011E-07
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 1.71097E-04 9.87830E-05 (free atoms)
-1.71097126400994E-04 2.03912886766305E-10 -6.41974740554094E-10
1.71097126400994E-04 -2.03912886766305E-10 6.41974740554094E-10
Kinetic energy of ions (ekin) [Ha]= 1.49418221875923E-03
Total energy (etotal) [Ha]= -8.65846290807948E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-3.37017E-04
Relative =-3.89242E-05
List of stopped atoms (ionmov=7) :
1 2
--- Iteration: ( 5/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 5, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, }
tolerances: {toldff: 1.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -8.6584648924856 -8.658E+00 8.248E-12 4.028E-05 1.097E-04 9.874E-04
ETOT 2 -8.6584649113047 -1.882E-08 1.703E-13 3.504E-06 1.063E-05 9.768E-04
ETOT 3 -8.6584649122306 -9.260E-10 3.221E-11 8.842E-07 2.196E-06 9.746E-04
ETOT 4 -8.6584649124163 -1.857E-10 1.046E-11 1.702E-08 2.548E-07 9.743E-04
At SCF step 4, forces are converged :
for the second time, max diff in force= 2.548E-07 < toldff= 1.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.07970121E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.68338992E-04 sigma(3 1)= 7.91688939E-11
sigma(3 3)= 1.68338992E-04 sigma(2 1)= -2.53877057E-11
--- !ResultsGS
iteration_state: {dtset: 2, itime: 5, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 12.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 8.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 8.0000000, ]
lattice_lengths: [ 12.00000, 8.00000, 8.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.6800000E+02
convergence: {deltae: -1.857E-10, res2: 1.702E-08, residm: 1.046E-11, diffor: 2.548E-07, }
etotal : -8.65846491E+00
entropy : 0.00000000E+00
fermie : -3.71786968E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 3.07970121E-04, -2.53877057E-11, 7.91688939E-11, ]
- [ -2.53877057E-11, 1.68338992E-04, 0.00000000E+00, ]
- [ 7.91688939E-11, 0.00000000E+00, 1.68338992E-04, ]
pressure_GPa: -6.3221E+00
xred :
- [ -1.8673E-01, 2.3223E-08, -7.2419E-08, Si]
- [ 1.8673E-01, -2.3223E-08, 7.2419E-08, Si]
cartesian_forces: # hartree/bohr
- [ 9.74334302E-04, -7.40581586E-09, 2.30942618E-08, ]
- [ -9.74334302E-04, 7.40581586E-09, -2.30942618E-08, ]
force_length_stats: {min: 9.74334302E-04, max: 9.74334302E-04, mean: 9.74334302E-04, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 2.00000 0.949746 0.594925 1.544671 0.354822
2 2.00000 0.949747 0.594925 1.544672 0.354822
---------------------------------------------------------------------
Sum: 1.899494 1.189850 3.089344 0.709644
Total magnetization (from the atomic spheres): 0.709644
Total magnetization (exact up - dn): 2.000000
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-2.24081972318788E+00 1.85784693728572E-07 -5.79350185473486E-07
2.24081972318788E+00 -1.85784693728572E-07 5.79350185473486E-07
Reduced coordinates (xred)
-1.86734976932324E-01 2.32230867160715E-08 -7.24187731841858E-08
1.86734976932324E-01 -2.32230867160715E-08 7.24187731841858E-08
Cartesian forces (fcart) [Ha/bohr]; max,rms= 9.74334E-04 5.62532E-04 (free atoms)
9.74334301966841E-04 -7.40581586008717E-09 2.30942617882795E-08
-9.74334301966841E-04 7.40581586008717E-09 -2.30942617882795E-08
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-1.16920116236021E-02 5.92465268806973E-08 -1.84754094306236E-07
1.16920116236021E-02 -5.92465268806973E-08 1.84754094306236E-07
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]= -8.65846491241633E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-2.00434E-06
Relative =-2.31489E-07
--- Iteration: ( 6/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 6, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, }
tolerances: {toldff: 1.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -8.6584690812213 -8.658E+00 6.506E-11 3.105E-04 3.056E-04 6.687E-04
ETOT 2 -8.6584692269067 -1.457E-07 1.317E-12 2.717E-05 3.000E-05 6.387E-04
ETOT 3 -8.6584692341828 -7.276E-09 2.543E-10 6.835E-06 6.261E-06 6.324E-04
ETOT 4 -8.6584692356408 -1.458E-09 8.375E-11 1.303E-07 8.575E-07 6.316E-04
At SCF step 4, forces are converged :
for the second time, max diff in force= 8.575E-07 < toldff= 1.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.05298786E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.68303919E-04 sigma(3 1)= 7.03731087E-11
sigma(3 3)= 1.68303920E-04 sigma(2 1)= -2.25670861E-11
--- !ResultsGS
iteration_state: {dtset: 2, itime: 6, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 12.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 8.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 8.0000000, ]
lattice_lengths: [ 12.00000, 8.00000, 8.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.6800000E+02
convergence: {deltae: -1.458E-09, res2: 1.303E-07, residm: 8.375E-11, diffor: 8.575E-07, }
etotal : -8.65846924E+00
entropy : 0.00000000E+00
fermie : -3.74044380E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 3.05298786E-04, -2.25670861E-11, 7.03731087E-11, ]
- [ -2.25670861E-11, 1.68303919E-04, 0.00000000E+00, ]
- [ 7.03731087E-11, 0.00000000E+00, 1.68303920E-04, ]
pressure_GPa: -6.2952E+00
xred :
- [ -1.8651E-01, 2.0743E-08, -6.4685E-08, Si]
- [ 1.8651E-01, -2.0743E-08, 6.4685E-08, Si]
cartesian_forces: # hartree/bohr
- [ 6.31578851E-04, -6.58250461E-09, 2.05268566E-08, ]
- [ -6.31578851E-04, 6.58250461E-09, -2.05268566E-08, ]
force_length_stats: {min: 6.31578852E-04, max: 6.31578852E-04, mean: 6.31578852E-04, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 2.00000 0.949824 0.595118 1.544942 0.354707
2 2.00000 0.949826 0.595118 1.544944 0.354708
---------------------------------------------------------------------
Sum: 1.899650 1.190236 3.089886 0.709415
Total magnetization (from the atomic spheres): 0.709415
Total magnetization (exact up - dn): 2.000000
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-2.23813444966078E+00 1.65945524187886E-07 -5.17483852266944E-07
2.23813444966078E+00 -1.65945524187886E-07 5.17483852266944E-07
Reduced coordinates (xred)
-1.86511204138398E-01 2.07431905234858E-08 -6.46854815333680E-08
1.86511204138398E-01 -2.07431905234858E-08 6.46854815333680E-08
Cartesian forces (fcart) [Ha/bohr]; max,rms= 6.31579E-04 3.64642E-04 (free atoms)
6.31578851168281E-04 -6.58250461467772E-09 2.05268565585222E-08
-6.31578851168281E-04 6.58250461467772E-09 -2.05268565585222E-08
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-7.57894621401937E-03 5.26600369174218E-08 -1.64214852468177E-07
7.57894621401937E-03 -5.26600369174218E-08 1.64214852468177E-07
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 6.08752E-06 3.51463E-06 (free atoms)
6.08751770338959E-06 -4.43661983744845E-11 1.38351210446065E-10
-6.08751770338959E-06 4.43661983744845E-11 -1.38351210446065E-10
Kinetic energy of ions (ekin) [Ha]= 1.89146629767617E-06
Total energy (etotal) [Ha]= -8.65846923564077E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-4.32322E-06
Relative =-4.99306E-07
--- Iteration: ( 7/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 7, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, }
tolerances: {toldff: 1.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -8.6584718790258 -8.658E+00 1.338E-10 6.293E-04 4.372E-04 1.944E-04
ETOT 2 -8.6584721761955 -2.972E-07 2.695E-12 5.472E-05 4.384E-05 1.506E-04
ETOT 3 -8.6584721910536 -1.486E-08 5.188E-10 1.377E-05 9.332E-06 1.412E-04
ETOT 4 -8.6584721940238 -2.970E-09 1.704E-10 2.672E-07 1.543E-06 1.397E-04
At SCF step 4, forces are converged :
for the second time, max diff in force= 1.543E-06 < toldff= 1.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.01487587E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.68244945E-04 sigma(3 1)= 5.66401549E-11
sigma(3 3)= 1.68244945E-04 sigma(2 1)= -1.81632318E-11
--- !ResultsGS
iteration_state: {dtset: 2, itime: 7, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 12.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 8.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 8.0000000, ]
lattice_lengths: [ 12.00000, 8.00000, 8.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.6800000E+02
convergence: {deltae: -2.970E-09, res2: 2.672E-07, residm: 1.704E-10, diffor: 1.543E-06, }
etotal : -8.65847219E+00
entropy : 0.00000000E+00
fermie : -3.77258076E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 3.01487587E-04, -1.81632318E-11, 5.66401549E-11, ]
- [ -1.81632318E-11, 1.68244945E-04, 0.00000000E+00, ]
- [ 5.66401549E-11, 0.00000000E+00, 1.68244945E-04, ]
pressure_GPa: -6.2566E+00
xred :
- [ -1.8619E-01, 1.6812E-08, -5.2428E-08, Si]
- [ 1.8619E-01, -1.6812E-08, 5.2428E-08, Si]
cartesian_forces: # hartree/bohr
- [ 1.39682186E-04, -5.29738125E-09, 1.65193337E-08, ]
- [ -1.39682186E-04, 5.29738125E-09, -1.65193337E-08, ]
force_length_stats: {min: 1.39682187E-04, max: 1.39682187E-04, mean: 1.39682187E-04, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 2.00000 0.962198 0.605037 1.567235 0.357161
2 2.00000 0.962200 0.605038 1.567238 0.357163
---------------------------------------------------------------------
Sum: 1.924399 1.210075 3.134473 0.714324
Total magnetization (from the atomic spheres): 0.714324
Total magnetization (exact up - dn): 2.000000
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-2.23433551784011E+00 1.34499473189658E-07 -4.19422665472379E-07
2.23433551784011E+00 -1.34499473189658E-07 4.19422665472379E-07
Reduced coordinates (xred)
-1.86194626486676E-01 1.68124341487073E-08 -5.24278331840473E-08
1.86194626486676E-01 -1.68124341487073E-08 5.24278331840473E-08
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.39682E-04 8.06455E-05 (free atoms)
1.39682185559956E-04 -5.29738125465175E-09 1.65193337210285E-08
-1.39682185559956E-04 5.29738125465175E-09 -1.65193337210285E-08
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-1.67618622671947E-03 4.23790500372140E-08 -1.32154669768228E-07
1.67618622671947E-03 -4.23790500372140E-08 1.32154669768228E-07
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 1.08070E-05 6.23943E-06 (free atoms)
1.08070089129579E-05 -8.54753675648565E-11 2.66545866668512E-10
-1.08070089129579E-05 8.54753675648565E-11 -2.66545866668512E-10
Kinetic energy of ions (ekin) [Ha]= 5.96113767697557E-06
Total energy (etotal) [Ha]= -8.65847219402379E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-2.95838E-06
Relative =-3.41675E-07
--- Iteration: ( 8/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 8, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, }
tolerances: {toldff: 1.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -8.6584708364379 -8.658E+00 1.541E-10 7.254E-04 4.726E-04 3.329E-04
ETOT 2 -8.6584711813686 -3.449E-07 3.137E-12 6.246E-05 4.843E-05 3.814E-04
ETOT 3 -8.6584711985788 -1.721E-08 6.009E-10 1.574E-05 1.056E-05 3.919E-04
ETOT 4 -8.6584712020149 -3.436E-09 1.958E-10 3.237E-07 1.985E-06 3.939E-04
ETOT 5 -8.6584712021413 -1.264E-10 2.188E-12 5.100E-08 2.372E-06 3.915E-04
At SCF step 5, forces are converged :
for the second time, max diff in force= 2.372E-06 < toldff= 1.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.97396462E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.68153831E-04 sigma(3 1)= 3.91808206E-11
sigma(3 3)= 1.68153831E-04 sigma(2 1)= -1.25644106E-11
--- !ResultsGS
iteration_state: {dtset: 2, itime: 8, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 12.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 8.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 8.0000000, ]
lattice_lengths: [ 12.00000, 8.00000, 8.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.6800000E+02
convergence: {deltae: -1.264E-10, res2: 5.100E-08, residm: 2.188E-12, diffor: 2.372E-06, }
etotal : -8.65847120E+00
entropy : 0.00000000E+00
fermie : -3.80718052E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.97396462E-04, -1.25644106E-11, 3.91808206E-11, ]
- [ -1.25644106E-11, 1.68153831E-04, 0.00000000E+00, ]
- [ 3.91808206E-11, 0.00000000E+00, 1.68153831E-04, ]
pressure_GPa: -6.2147E+00
xred :
- [ -1.8586E-01, 1.1714E-08, -3.6529E-08, Si]
- [ 1.8586E-01, -1.1714E-08, 3.6529E-08, Si]
cartesian_forces: # hartree/bohr
- [ -3.91526594E-04, -3.66895089E-09, 1.14412457E-08, ]
- [ 3.91526594E-04, 3.66895089E-09, -1.14412457E-08, ]
force_length_stats: {min: 3.91526594E-04, max: 3.91526594E-04, mean: 3.91526594E-04, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 2.00000 0.962377 0.605368 1.567745 0.357009
2 2.00000 0.962373 0.605367 1.567740 0.357005
---------------------------------------------------------------------
Sum: 1.924750 1.210736 3.135485 0.714014
Total magnetization (from the atomic spheres): 0.714014
Total magnetization (exact up - dn): 2.000000
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-2.23029028545993E+00 9.37125892019549E-08 -2.92233060320152E-07
2.23029028545993E+00 -9.37125892019549E-08 2.92233060320152E-07
Reduced coordinates (xred)
-1.85857523788328E-01 1.17140736502444E-08 -3.65291325400190E-08
1.85857523788328E-01 -1.17140736502444E-08 3.65291325400190E-08
Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.91527E-04 2.26048E-04 (free atoms)
-3.91526594103123E-04 -3.66895088575496E-09 1.14412456603105E-08
3.91526594103123E-04 3.66895088575496E-09 -1.14412456603105E-08
Gradient of E wrt nuclear positions in reduced coordinates (gred)
4.69831912923748E-03 2.93516070860397E-08 -9.15299652824839E-08
-4.69831912923748E-03 -2.93516070860397E-08 9.15299652824839E-08
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 1.30736E-05 7.54805E-06 (free atoms)
1.30736070014126E-05 -1.20388224976552E-10 3.75417986577987E-10
-1.30736070014126E-05 1.20388224976552E-10 -3.75417986577987E-10
Kinetic energy of ions (ekin) [Ha]= 8.72386596908293E-06
Total energy (etotal) [Ha]= -8.65847120214125E+00
Difference of energy with previous step (new-old):
Absolute (Ha)= 9.91883E-07
Relative = 1.14556E-07
List of stopped atoms (ionmov=7) :
1 2
--- Iteration: ( 9/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 9, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, }
tolerances: {toldff: 1.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -8.6584714545710 -8.658E+00 1.195E-12 2.171E-06 4.457E-05 3.470E-04
ETOT 2 -8.6584714554767 -9.057E-10 7.227E-14 6.715E-07 2.228E-06 3.447E-04
ETOT 3 -8.6584714556050 -1.284E-10 5.244E-12 2.918E-07 7.873E-07 3.439E-04
At SCF step 3, forces are converged :
for the second time, max diff in force= 7.873E-07 < toldff= 1.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.97739667E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.68157869E-04 sigma(3 1)= 3.78461168E-11
sigma(3 3)= 1.68157869E-04 sigma(2 1)= -1.21364011E-11
--- !ResultsGS
iteration_state: {dtset: 2, itime: 9, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 12.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 8.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 8.0000000, ]
lattice_lengths: [ 12.00000, 8.00000, 8.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.6800000E+02
convergence: {deltae: -1.284E-10, res2: 2.918E-07, residm: 5.244E-12, diffor: 7.873E-07, }
etotal : -8.65847146E+00
entropy : 0.00000000E+00
fermie : -3.80429710E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.97739667E-04, -1.21364011E-11, 3.78461168E-11, ]
- [ -1.21364011E-11, 1.68157869E-04, 0.00000000E+00, ]
- [ 3.78461168E-11, 0.00000000E+00, 1.68157869E-04, ]
pressure_GPa: -6.2182E+00
xred :
- [ -1.8589E-01, 1.1310E-08, -3.5268E-08, Si]
- [ 1.8589E-01, -1.1310E-08, 3.5268E-08, Si]
cartesian_forces: # hartree/bohr
- [ -3.43940121E-04, -3.53769103E-09, 1.10319256E-08, ]
- [ 3.43940121E-04, 3.53769103E-09, -1.10319256E-08, ]
force_length_stats: {min: 3.43940121E-04, max: 3.43940121E-04, mean: 3.43940121E-04, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 2.00000 0.962355 0.605339 1.567694 0.357017
2 2.00000 0.962368 0.605341 1.567709 0.357027
---------------------------------------------------------------------
Sum: 1.924723 1.210680 3.135403 0.714044
Total magnetization (from the atomic spheres): 0.714044
Total magnetization (exact up - dn): 2.000000
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-2.23063547342646E+00 9.04778722896759E-08 -2.82145928606660E-07
2.23063547342646E+00 -9.04778722896759E-08 2.82145928606660E-07
Reduced coordinates (xred)
-1.85886289452205E-01 1.13097340362095E-08 -3.52682410758325E-08
1.85886289452205E-01 -1.13097340362095E-08 3.52682410758325E-08
Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.43940E-04 1.98574E-04 (free atoms)
-3.43940121185968E-04 -3.53769103379899E-09 1.10319256042256E-08
3.43940121185968E-04 3.53769103379899E-09 -1.10319256042256E-08
Gradient of E wrt nuclear positions in reduced coordinates (gred)
4.12728145423161E-03 2.83015282703919E-08 -8.82554048338052E-08
-4.12728145423161E-03 -2.83015282703919E-08 8.82554048338052E-08
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]= -8.65847145560504E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-2.53464E-07
Relative =-2.92735E-08
--- Iteration: (10/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 10, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, }
tolerances: {toldff: 1.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -8.6584719819831 -8.658E+00 8.676E-12 1.670E-05 1.185E-04 2.254E-04
ETOT 2 -8.6584719890021 -7.019E-09 5.391E-13 5.105E-06 6.194E-06 2.192E-04
ETOT 3 -8.6584719899687 -9.666E-10 4.128E-11 2.226E-06 2.181E-06 2.171E-04
At SCF step 3, forces are converged :
for the second time, max diff in force= 2.181E-06 < toldff= 1.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.98674962E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.68186196E-04 sigma(3 1)= 3.38617356E-11
sigma(3 3)= 1.68186195E-04 sigma(2 1)= -1.08586992E-11
--- !ResultsGS
iteration_state: {dtset: 2, itime: 10, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 12.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 8.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 8.0000000, ]
lattice_lengths: [ 12.00000, 8.00000, 8.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.6800000E+02
convergence: {deltae: -9.666E-10, res2: 2.226E-06, residm: 4.128E-11, diffor: 2.181E-06, }
etotal : -8.65847199E+00
entropy : 0.00000000E+00
fermie : -3.79634421E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.98674962E-04, -1.08586992E-11, 3.38617356E-11, ]
- [ -1.08586992E-11, 1.68186196E-04, 0.00000000E+00, ]
- [ 3.38617356E-11, 0.00000000E+00, 1.68186195E-04, ]
pressure_GPa: -6.2279E+00
xred :
- [ -1.8597E-01, 1.0126E-08, -3.1576E-08, Si]
- [ 1.8597E-01, -1.0126E-08, 3.1576E-08, Si]
cartesian_forces: # hartree/bohr
- [ -2.17054097E-04, -3.14678477E-09, 9.81292382E-09, ]
- [ 2.17054097E-04, 3.14678477E-09, -9.81292382E-09, ]
force_length_stats: {min: 2.17054098E-04, max: 2.17054098E-04, mean: 2.17054098E-04, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 2.00000 0.962340 0.605266 1.567606 0.357074
2 2.00000 0.962305 0.605259 1.567564 0.357045
---------------------------------------------------------------------
Sum: 1.924645 1.210525 3.135170 0.714120
Total magnetization (from the atomic spheres): 0.714120
Total magnetization (exact up - dn): 2.000000
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-2.23158712845208E+00 8.10051710741034E-08 -2.52606284478492E-07
2.23158712845208E+00 -8.10051710741034E-08 2.52606284478492E-07
Reduced coordinates (xred)
-1.85965594037674E-01 1.01256463842629E-08 -3.15757855598115E-08
1.85965594037674E-01 -1.01256463842629E-08 3.15757855598115E-08
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.17054E-04 1.25316E-04 (free atoms)
-2.17054097312706E-04 -3.14678476908997E-09 9.81292381622074E-09
2.17054097312706E-04 3.14678476908997E-09 -9.81292381622074E-09
Gradient of E wrt nuclear positions in reduced coordinates (gred)
2.60464916775248E-03 2.51742781527197E-08 -7.85033905297659E-08
-2.60464916775248E-03 -2.51742781527197E-08 7.85033905297659E-08
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 2.16140E-06 1.24789E-06 (free atoms)
-2.16140498691379E-06 -2.11790302130857E-11 6.60446264027668E-11
2.16140498691379E-06 2.11790302130857E-11 -6.60446264027668E-11
Kinetic energy of ions (ekin) [Ha]= 2.38446214165761E-07
Total energy (etotal) [Ha]= -8.65847198996870E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-5.34364E-07
Relative =-6.17157E-08
fconv : WARNING -
ntime= 10 was not enough Broyd/MD steps to converge gradients:
max grad (force/stress) = 2.1705E-04 > tolmxf= 5.0000E-05 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 21.552E-12; max= 41.279E-12
reduced coordinates (array xred) for 2 atoms
-0.185965594038 0.000000010126 -0.000000031576
0.185965594038 -0.000000010126 0.000000031576
rms dE/dt= 1.5038E-03; max dE/dt= 2.5997E-03; dE/dt below (all hartree)
1 0.002599745525 0.000000025175 -0.000000078505
2 -0.002609552811 -0.000000025174 0.000000078502
cartesian coordinates (angstrom) at end:
1 -1.18090504735965 0.00000004286609 -0.00000013367349
2 1.18090504735965 -0.00000004286609 0.00000013367349
cartesian forces (hartree/bohr) at end:
1 -0.00021705409731 -0.00000000314678 0.00000000981292
2 0.00021705409731 0.00000000314678 -0.00000000981292
frms,max,avg= 1.2531624E-04 2.1705410E-04 4.086E-07 -4.829E-14 1.506E-13 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.01116136950815 -0.00000016181417 0.00000050460079
2 0.01116136950815 0.00000016181417 -0.00000050460079
frms,max,avg= 6.4440197E-03 1.1161370E-02 2.101E-05 -2.483E-12 7.745E-12 e/A
length scales= 12.000000000000 8.000000000000 8.000000000000 bohr
= 6.350126503080 4.233417668720 4.233417668720 angstroms
prteigrs : about to open file t21o_DS2_EIG
Fermi (or HOMO) energy (hartree) = -0.03796 Average Vxc (hartree)= -0.22421
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.35490 -0.22007 -0.09806 -0.03796 -0.03796
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.31981 -0.19068 -0.08189
Fermi (or HOMO) energy (eV) = -1.03304 Average Vxc (eV)= -6.10109
Eigenvalues ( eV ) for nkpt= 1 k points, SPIN UP:
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-9.65730 -5.98852 -2.66840 -1.03304 -1.03304
Eigenvalues ( eV ) for nkpt= 1 k points, SPIN DOWN:
kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-8.70259 -5.18854 -2.22824
--- !EnergyTerms
iteration_state : {dtset: 2, itime: 10, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 2.49534610799690E+00
hartree : 1.43502552686963E+00
xc : -3.21356143192280E+00
Ewald energy : -5.60959211990105E+00
psp_core : 2.98722879456821E-02
local_psp : -5.82583130598622E+00
non_local_psp : 2.03026894502917E+00
total_energy : -8.65847198996870E+00
total_energy_eV : -2.35609004960096E+02
band_energy : -1.34133813256688E+00
...
rms coord change= 5.2725E-03 atom, delta coord (reduced):
1 -0.009132260704 0.000000010126 -0.000000031576
2 0.009132260704 -0.000000010126 0.000000031576
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.98674962E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.68186196E-04 sigma(3 1)= 3.38617356E-11
sigma(3 3)= 1.68186195E-04 sigma(2 1)= -1.08586992E-11
-Cartesian components of stress tensor (GPa) [Pressure= -6.2279E+00 GPa]
- sigma(1 1)= 8.78731929E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 4.94820789E+00 sigma(3 1)= 9.96246487E-07
- sigma(3 3)= 4.94820787E+00 sigma(2 1)= -3.19473906E-07
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.2000000000E+01 8.0000000000E+00 8.0000000000E+00 Bohr
amu 2.80000000E+01
diemac 1.00000000E+00
diemix 4.00000000E-01
dtion1 5.00000000E+01
dtion2 3.00000000E+02
ecut 5.00000000E+00 Hartree
enunit 2
etotal1 -8.6576235069E+00
etotal2 -8.6584719900E+00
fcart1 -1.2001957335E-02 -3.4783936377E-10 2.5755429752E-09
1.2001957335E-02 3.4783936377E-10 -2.5755429752E-09
fcart2 -2.1705409731E-04 -3.1467847691E-09 9.8129238162E-09
2.1705409731E-04 3.1467847691E-09 -9.8129238162E-09
- fftalg 512
intxc 1
ionmov1 6
ionmov2 7
istwfk 2
jdtset 1 2
kptopt 0
P mkmem 1
natom 2
nband 5 3
nctime 4
ndtset 2
ngfft 27 18 18
nkpt 1
nline 3
nspden 2
nsppol 2
nstep 20
nsym 1
ntime 10
ntypat 1
occ 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000
occopt 2
optforces 1
spgroup 1
strten1 2.1419386127E-04 1.6701822103E-04 1.6701822101E-04
0.0000000000E+00 8.4802019476E-12 -1.1452809598E-12
strten2 2.9867496232E-04 1.6818619603E-04 1.6818619526E-04
0.0000000000E+00 3.3861735552E-11 -1.0858699182E-11
toldff 1.00000000E-05
typat 1 1
vel1 -1.3554158568E-04 2.0139034370E-11 -1.7260194572E-10
1.3554158568E-04 -2.0139034370E-11 1.7260194572E-10
vel2 -2.1614049869E-06 -2.1179030213E-11 6.6044626403E-11
2.1614049869E-06 2.1179030213E-11 -6.6044626403E-11
xangst1 -1.1419005006E+00 5.4744354795E-09 -4.0534268507E-08
1.1419005006E+00 -5.4744354795E-09 4.0534268507E-08
xangst2 -1.1809050474E+00 4.2866090310E-08 -1.3367348849E-07
1.1809050474E+00 -4.2866090310E-08 1.3367348849E-07
xcart1 -2.1578792171E+00 1.0345183788E-08 -7.6598666475E-08
2.1578792171E+00 -1.0345183788E-08 7.6598666475E-08
xcart2 -2.2315871285E+00 8.1005171074E-08 -2.5260628448E-07
2.2315871285E+00 -8.1005171074E-08 2.5260628448E-07
xred1 -1.7982326809E-01 1.2931479736E-09 -9.5748333094E-09
1.7982326809E-01 -1.2931479736E-09 9.5748333094E-09
xred2 -1.8596559404E-01 1.0125646384E-08 -3.1575785560E-08
1.8596559404E-01 -1.0125646384E-08 3.1575785560E-08
znucl 14.00000
================================================================================
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
================================================================================
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-
- [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.
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- [2] ABINIT: Overview, and focus on selected capabilities
- J. Chem. Phys. 152, 124102 (2020).
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
- G.Brunin, D.Caliste, M.Cote,
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
- A.Martin,
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
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- [3] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
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- 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.
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-
- And optionally:
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- [4] ABINIT: First-principles approach of materials and nanosystem properties.
- Computer Phys. Comm. 180, 2582-2615 (2009).
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
- Comment: the third generic paper describing the ABINIT project.
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-
- Proc. 0 individual time (sec): cpu= 4.3 wall= 4.4
================================================================================
Calculation completed.
.Delivered 221 WARNINGs and 7 COMMENTs to log file.
+Overall time at end (sec) : cpu= 4.3 wall= 4.4
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