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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 19h09 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v3_t40/t40.abi
- output file -> t40.abo
- root for input files -> t40i
- root for output files -> t40o
Symmetries : space group P4 m m (# 99); Bravais tP (primitive tetrag.)
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 0 ionmov = 1 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 48 mpssoang = 3 mqgrid = 3001
natom = 8 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 8 n1xccc = 2501 ntypat = 1
occopt = 3 xclevel = 1
- mband = 20 mffmem = 1 mkmem = 1
mpw = 88 nfft = 3072 nkpt = 1
================================================================================
P This job should need less than 2.330 Mbytes of memory.
P Max. in main chain + fourwf.f
P 6 blocks of mpw integer numbers, for 0.002 Mbytes.
P 69 blocks of mpw real(dp) numbers, for 0.046 Mbytes.
P 2 blocks of nfft integer numbers, for 0.023 Mbytes.
P 39 blocks of nfft real(dp) numbers, for 0.914 Mbytes.
P Additional real(dp) numbers, for 0.368 Mbytes.
P With residue estimated to be 0.976 Mbytes.
P
P Comparison of the memory needs of different chains
P Main chain + fourwf.f 2.330 Mbytes.
P Main chain + nonlop.f + opernl.f 2.310 Mbytes.
P XC chain 2.065 Mbytes.
P mkrho chain 2.107 Mbytes.
P fourdp chain 2.079 Mbytes.
- parallel k-point chain 2.018 Mbytes.
P newvtr chain 2.065 Mbytes.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.029 Mbytes ; DEN or POT disk file : 0.025 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 5.0000000000E+00 3.0000000000E+01 5.0000000000E+00 Bohr
amu 2.80855000E+01
dtion 3.50000000E+02
ecut 3.00000000E+00 Hartree
- fftalg 512
iatfix 1 2 3 4
ionmov 1
istwfk 2
kptopt 0
P mkmem 1
natfix 4
natom 8
nband 20
nconeq 1
ngfft 8 48 8
nkpt 1
nline 6
nstep 100
nsym 8
ntime 10
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
occopt 3
optforces 1
prtvol 10
spgroup 99
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0 0 0 1
-1 0 0 0 1 0 0 0 -1 1 0 0 0 1 0 0 0 -1
0 0 1 0 1 0 1 0 0 0 0 -1 0 1 0 1 0 0
0 0 -1 0 1 0 -1 0 0 0 0 1 0 1 0 -1 0 0
toldff 1.00000000E-05
tolmxf 1.00000000E-03
tsmear 4.00000000E-02 Hartree
typat 1 1 1 1 1 1 1 1
wtatcon 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 -1.00000000E+00 0.00000000E+00
0.00000000E+00 1.00000000E+00 0.00000000E+00
0.00000000E+00 1.00000000E+00 0.00000000E+00
0.00000000E+00 -1.00000000E+00 0.00000000E+00
xangst 0.0000000000E+00 5.2917720859E+00 0.0000000000E+00
0.0000000000E+00 6.8793037117E+00 0.0000000000E+00
0.0000000000E+00 8.4668353374E+00 0.0000000000E+00
0.0000000000E+00 1.0054366963E+01 0.0000000000E+00
0.0000000000E+00 -3.1750632515E+00 0.0000000000E+00
0.0000000000E+00 -1.0583544172E+00 0.0000000000E+00
0.0000000000E+00 3.4396518558E+00 0.0000000000E+00
0.0000000000E+00 1.3229430215E+00 0.0000000000E+00
xcart 0.0000000000E+00 1.0000000000E+01 0.0000000000E+00
0.0000000000E+00 1.3000000000E+01 0.0000000000E+00
0.0000000000E+00 1.6000000000E+01 0.0000000000E+00
0.0000000000E+00 1.9000000000E+01 0.0000000000E+00
0.0000000000E+00 -6.0000000000E+00 0.0000000000E+00
0.0000000000E+00 -2.0000000000E+00 0.0000000000E+00
0.0000000000E+00 6.5000000000E+00 0.0000000000E+00
0.0000000000E+00 2.5000000000E+00 0.0000000000E+00
xred 0.0000000000E+00 3.3333333333E-01 0.0000000000E+00
0.0000000000E+00 4.3333333333E-01 0.0000000000E+00
0.0000000000E+00 5.3333333333E-01 0.0000000000E+00
0.0000000000E+00 6.3333333333E-01 0.0000000000E+00
0.0000000000E+00 -2.0000000000E-01 0.0000000000E+00
0.0000000000E+00 -6.6666666667E-02 0.0000000000E+00
0.0000000000E+00 2.1666666667E-01 0.0000000000E+00
0.0000000000E+00 8.3333333333E-02 0.0000000000E+00
znucl 14.00000
================================================================================
chkinp: Checking input parameters for consistency.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 8, nkpt: 1, mband: 20, nsppol: 1, nspinor: 1, nspden: 1, mpw: 88, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 3.20000000E+01, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 4.00000000E-02, }
meta: {optdriver: 0, ionmov: 1, 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)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 30.0000000 0.0000000 G(2)= 0.0000000 0.0333333 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 7.5000000E+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= 8 48 8
ecut(hartree)= 3.000 => boxcut(ratio)= 2.05208
--- 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
3.67070674E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
P newkpt: treating 20 bands with npw= 88 for ikpt= 1 by node 0
_setup2: Arith. and geom. avg. npw (full set) are 175.000 175.000
================================================================================
=== [ionmov= 1] Molecular dynamics with viscosity (vis= 1.00000E+02)
================================================================================
--- Iteration: ( 1/10) Internal Cycle: (1/4)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 100, nline: 6, wfoptalg: 0, }
tolerances: {toldff: 1.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -25.602997337079 -2.560E+01 2.275E-03 1.786E+04 4.160E-01 4.160E-01
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 -1.40E-04 0.00E+00
1 0.00000000000E+00 -3.93392460353E-01 0.00000000000E+00
2 0.00000000000E+00 -2.51893817725E-01 0.00000000000E+00
3 0.00000000000E+00 2.96723417268E-01 0.00000000000E+00
4 0.00000000000E+00 5.91206892380E-01 0.00000000000E+00
5 0.00000000000E+00 -4.16046521982E-01 0.00000000000E+00
6 0.00000000000E+00 -1.45072965769E-01 0.00000000000E+00
7 0.00000000000E+00 2.37509499849E-02 0.00000000000E+00
8 0.00000000000E+00 2.94724506198E-01 0.00000000000E+00
prteigrs : about to open file t40o_TIMA_EIG
Fermi (or HOMO) energy (hartree) = 0.51070 Average Vxc (hartree)= -0.40613
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.26679 -0.20072 -0.12918 -0.08624 -0.06588 -0.00397 0.04747 0.12838
0.20483 0.31597 0.37805 0.39931 0.39940 0.47158 0.47186 0.50588
0.52546 0.53592 0.55745 0.57020
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99998 1.99986
1.99905 1.98474 1.92996 1.88368 1.88343 1.45345 1.45059 1.06017
0.81759 0.69479 0.47414 0.36857
ETOT 2 -9.7915048111206 1.581E+01 2.057E-04 5.408E+04 7.035E-01 7.325E-01
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 -2.20E-04 0.00E+00
1 0.00000000000E+00 -1.31741870488E+00 0.00000000000E+00
2 0.00000000000E+00 -9.12027892030E-01 0.00000000000E+00
3 0.00000000000E+00 4.14402632161E-01 0.00000000000E+00
4 0.00000000000E+00 1.82563234366E+00 0.00000000000E+00
5 0.00000000000E+00 -6.88315275236E-01 0.00000000000E+00
6 0.00000000000E+00 -7.32537243044E-01 0.00000000000E+00
7 0.00000000000E+00 7.27243053591E-01 0.00000000000E+00
8 0.00000000000E+00 6.83021085782E-01 0.00000000000E+00
prteigrs : about to open file t40o_TIMA_EIG
Fermi (or HOMO) energy (hartree) = 0.54189 Average Vxc (hartree)= -0.40941
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.20425 -0.18441 -0.11533 -0.05981 -0.04985 0.02207 0.04992 0.15490
0.17960 0.30940 0.37268 0.48773 0.48792 0.50516 0.50522 0.52316
0.56493 0.56501 0.56574 0.57389
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99987
1.99977 1.99404 1.97132 1.58961 1.58804 1.42939 1.42878 1.23002
0.71977 0.71884 0.71047 0.62009
ETOT 3 -32.051941918575 -2.226E+01 7.493E-03 2.660E+03 8.908E-01 2.020E-01
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 5.98E-04 0.00E+00
1 0.00000000000E+00 -4.63874609286E-01 0.00000000000E+00
2 0.00000000000E+00 6.87966604107E-02 0.00000000000E+00
3 0.00000000000E+00 1.21500361745E-01 0.00000000000E+00
4 0.00000000000E+00 5.73207378199E-01 0.00000000000E+00
5 0.00000000000E+00 -2.02023232154E-01 0.00000000000E+00
6 0.00000000000E+00 1.37300330008E-02 0.00000000000E+00
7 0.00000000000E+00 -1.63544928535E-01 0.00000000000E+00
8 0.00000000000E+00 5.22083366193E-02 0.00000000000E+00
prteigrs : about to open file t40o_TIMA_EIG
Fermi (or HOMO) energy (hartree) = 0.55769 Average Vxc (hartree)= -0.40931
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.18702 -0.15123 -0.12749 -0.09402 -0.05684 0.01918 0.03651 0.13185
0.19041 0.30726 0.39051 0.48172 0.48260 0.52457 0.52502 0.53498
0.54856 0.59220 0.61271 0.61385
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99995
1.99979 1.99619 1.96984 1.73959 1.73456 1.39185 1.38700 1.27642
1.11363 0.59346 0.40339 0.39435
ETOT 4 -33.181202789325 -1.129E+00 3.057E-03 3.678E+02 1.199E-01 1.545E-01
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 1.20E-03 0.00E+00
1 0.00000000000E+00 -3.46509584149E-01 0.00000000000E+00
2 0.00000000000E+00 -3.86819209281E-02 0.00000000000E+00
3 0.00000000000E+00 5.75580743253E-02 0.00000000000E+00
4 0.00000000000E+00 5.84376143998E-01 0.00000000000E+00
5 0.00000000000E+00 -8.21321833589E-02 0.00000000000E+00
6 0.00000000000E+00 2.61766066066E-02 0.00000000000E+00
7 0.00000000000E+00 -1.54547963230E-01 0.00000000000E+00
8 0.00000000000E+00 -4.62391732643E-02 0.00000000000E+00
prteigrs : about to open file t40o_TIMA_EIG
Fermi (or HOMO) energy (hartree) = 0.55065 Average Vxc (hartree)= -0.40973
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.18410 -0.14272 -0.13644 -0.09409 -0.05534 0.01726 0.03634 0.13076
0.19155 0.30702 0.38921 0.48146 0.48157 0.53270 0.53271 0.53539
0.54894 0.56659 0.57700 0.59394
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99994
1.99975 1.99548 1.96528 1.69876 1.69806 1.22067 1.22062 1.18843
1.02134 0.80340 0.68207 0.50620
ETOT 5 -33.302681487048 -1.215E-01 4.565E-04 2.033E+02 4.120E-02 1.958E-01
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 1.09E-04 0.00E+00
1 0.00000000000E+00 -3.37914445483E-01 0.00000000000E+00
2 0.00000000000E+00 2.16878248887E-02 0.00000000000E+00
3 0.00000000000E+00 -6.71938832169E-03 0.00000000000E+00
4 0.00000000000E+00 6.27715698682E-01 0.00000000000E+00
5 0.00000000000E+00 -8.11290501399E-02 0.00000000000E+00
6 0.00000000000E+00 4.33673420628E-02 0.00000000000E+00
7 0.00000000000E+00 -1.95752186946E-01 0.00000000000E+00
8 0.00000000000E+00 -7.12557947429E-02 0.00000000000E+00
prteigrs : about to open file t40o_TIMA_EIG
Fermi (or HOMO) energy (hartree) = 0.54516 Average Vxc (hartree)= -0.41013
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.18365 -0.14619 -0.13218 -0.09599 -0.05689 0.01679 0.03722 0.13080
0.19153 0.30763 0.38801 0.48092 0.48093 0.53321 0.53329 0.53529
0.54865 0.55459 0.55512 0.58109
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99994
1.99971 1.99474 1.96143 1.66573 1.66570 1.14838 1.14733 1.12279
0.95645 0.88274 0.87619 0.57889
ETOT 6 -33.386538503594 -8.386E-02 3.978E-05 1.455E+01 1.991E-02 1.802E-01
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 -2.86E-05 0.00E+00
1 0.00000000000E+00 -3.42641627233E-01 0.00000000000E+00
2 0.00000000000E+00 -1.36817030484E-02 0.00000000000E+00
3 0.00000000000E+00 5.01253642995E-03 0.00000000000E+00
4 0.00000000000E+00 6.24364712179E-01 0.00000000000E+00
5 0.00000000000E+00 -8.51773958320E-02 0.00000000000E+00
6 0.00000000000E+00 4.36830237336E-02 0.00000000000E+00
7 0.00000000000E+00 -1.80209982898E-01 0.00000000000E+00
8 0.00000000000E+00 -5.13495633322E-02 0.00000000000E+00
prteigrs : about to open file t40o_TIMA_EIG
Fermi (or HOMO) energy (hartree) = 0.54401 Average Vxc (hartree)= -0.41004
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.18596 -0.14874 -0.12987 -0.09627 -0.05781 0.01781 0.03580 0.13087
0.19180 0.30810 0.38668 0.47948 0.47948 0.52872 0.52872 0.53386
0.54869 0.55630 0.55632 0.58093
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99993
1.99970 1.99452 1.96159 1.66768 1.66768 1.18883 1.18882 1.12620
0.94151 0.84753 0.84735 0.56866
ETOT 7 -33.395066442403 -8.528E-03 7.437E-06 1.666E+00 2.592E-03 1.828E-01
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 1.72E-05 0.00E+00
1 0.00000000000E+00 -3.48325577013E-01 0.00000000000E+00
2 0.00000000000E+00 -4.56155005850E-04 0.00000000000E+00
3 0.00000000000E+00 1.23658544508E-02 0.00000000000E+00
4 0.00000000000E+00 6.13592226305E-01 0.00000000000E+00
5 0.00000000000E+00 -8.56838847752E-02 0.00000000000E+00
6 0.00000000000E+00 4.42134263275E-02 0.00000000000E+00
7 0.00000000000E+00 -1.82801600696E-01 0.00000000000E+00
8 0.00000000000E+00 -5.29042895933E-02 0.00000000000E+00
prteigrs : about to open file t40o_TIMA_EIG
Fermi (or HOMO) energy (hartree) = 0.54384 Average Vxc (hartree)= -0.41005
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.18587 -0.14897 -0.12985 -0.09601 -0.05764 0.01794 0.03646 0.13151
0.19177 0.30824 0.38723 0.47875 0.47875 0.52843 0.52843 0.53427
0.54877 0.55608 0.55609 0.58085
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99993
1.99970 1.99448 1.96090 1.67155 1.67155 1.19024 1.19024 1.11905
0.93847 0.84808 0.84807 0.56775
ETOT 8 -33.395674136659 -6.077E-04 7.893E-07 7.100E-01 1.857E-03 1.829E-01
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 -2.33E-06 0.00E+00
1 0.00000000000E+00 -3.49313485272E-01 0.00000000000E+00
2 0.00000000000E+00 3.24183121638E-03 0.00000000000E+00
3 0.00000000000E+00 1.00496262812E-02 0.00000000000E+00
4 0.00000000000E+00 6.12224826288E-01 0.00000000000E+00
5 0.00000000000E+00 -8.70540410785E-02 0.00000000000E+00
6 0.00000000000E+00 4.47573067570E-02 0.00000000000E+00
7 0.00000000000E+00 -1.82858706014E-01 0.00000000000E+00
8 0.00000000000E+00 -5.10473581781E-02 0.00000000000E+00
prteigrs : about to open file t40o_TIMA_EIG
Fermi (or HOMO) energy (hartree) = 0.54372 Average Vxc (hartree)= -0.41004
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.18655 -0.14925 -0.12928 -0.09577 -0.05789 0.01811 0.03647 0.13168
0.19198 0.30849 0.38721 0.47783 0.47783 0.52799 0.52799 0.53418
0.54875 0.55650 0.55650 0.58108
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99993
1.99970 1.99443 1.96081 1.67701 1.67701 1.19409 1.19409 1.11858
0.93713 0.84154 0.84154 0.56414
ETOT 9 -33.395984738893 -3.106E-04 2.024E-07 5.271E-02 1.083E-03 1.839E-01
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 6.38E-07 0.00E+00
1 0.00000000000E+00 -3.48164921947E-01 0.00000000000E+00
2 0.00000000000E+00 3.74615409889E-03 0.00000000000E+00
3 0.00000000000E+00 1.05601849668E-02 0.00000000000E+00
4 0.00000000000E+00 6.11721051141E-01 0.00000000000E+00
5 0.00000000000E+00 -8.70558360272E-02 0.00000000000E+00
6 0.00000000000E+00 4.50099840544E-02 0.00000000000E+00
7 0.00000000000E+00 -1.83941218184E-01 0.00000000000E+00
8 0.00000000000E+00 -5.18753981027E-02 0.00000000000E+00
prteigrs : about to open file t40o_TIMA_EIG
Fermi (or HOMO) energy (hartree) = 0.54375 Average Vxc (hartree)= -0.41004
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.18641 -0.14907 -0.12942 -0.09578 -0.05788 0.01808 0.03657 0.13169
0.19196 0.30848 0.38725 0.47790 0.47790 0.52820 0.52820 0.53425
0.54875 0.55636 0.55636 0.58111
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99993
1.99970 1.99444 1.96080 1.67679 1.67679 1.19196 1.19196 1.11818
0.93767 0.84376 0.84376 0.56427
ETOT 10 -33.396013260163 -2.852E-05 2.682E-08 1.637E-03 4.187E-04 1.835E-01
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 -1.80E-06 0.00E+00
1 0.00000000000E+00 -3.48939887433E-01 0.00000000000E+00
2 0.00000000000E+00 4.98956020964E-03 0.00000000000E+00
3 0.00000000000E+00 9.52102235286E-03 0.00000000000E+00
4 0.00000000000E+00 6.12251453577E-01 0.00000000000E+00
5 0.00000000000E+00 -8.67060206556E-02 0.00000000000E+00
6 0.00000000000E+00 4.46113957926E-02 0.00000000000E+00
7 0.00000000000E+00 -1.83522470146E-01 0.00000000000E+00
8 0.00000000000E+00 -5.22050536976E-02 0.00000000000E+00
prteigrs : about to open file t40o_TIMA_EIG
Fermi (or HOMO) energy (hartree) = 0.54376 Average Vxc (hartree)= -0.41005
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.18639 -0.14905 -0.12949 -0.09576 -0.05789 0.01805 0.03658 0.13168
0.19197 0.30847 0.38725 0.47791 0.47791 0.52826 0.52826 0.53426
0.54873 0.55632 0.55632 0.58109
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99993
1.99970 1.99444 1.96080 1.67675 1.67675 1.19131 1.19131 1.11818
0.93788 0.84423 0.84423 0.56451
ETOT 11 -33.396013250703 9.460E-09 1.587E-09 1.959E-03 8.030E-05 1.836E-01
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 -1.28E-06 0.00E+00
1 0.00000000000E+00 -3.48796909599E-01 0.00000000000E+00
2 0.00000000000E+00 4.78850540159E-03 0.00000000000E+00
3 0.00000000000E+00 9.61735553687E-03 0.00000000000E+00
4 0.00000000000E+00 6.12224803305E-01 0.00000000000E+00
5 0.00000000000E+00 -8.67761888163E-02 0.00000000000E+00
6 0.00000000000E+00 4.46858964381E-02 0.00000000000E+00
7 0.00000000000E+00 -1.83602773760E-01 0.00000000000E+00
8 0.00000000000E+00 -5.21406885060E-02 0.00000000000E+00
prteigrs : about to open file t40o_TIMA_EIG
Fermi (or HOMO) energy (hartree) = 0.54375 Average Vxc (hartree)= -0.41005
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.18640 -0.14906 -0.12948 -0.09577 -0.05790 0.01805 0.03657 0.13168
0.19197 0.30847 0.38725 0.47790 0.47790 0.52825 0.52825 0.53425
0.54873 0.55632 0.55632 0.58108
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99993
1.99970 1.99444 1.96080 1.67675 1.67675 1.19137 1.19137 1.11816
0.93784 0.84417 0.84417 0.56456
ETOT 12 -33.396014133180 -8.825E-07 3.009E-10 1.517E-05 5.625E-05 1.836E-01
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 -1.49E-06 0.00E+00
1 0.00000000000E+00 -3.48764620171E-01 0.00000000000E+00
2 0.00000000000E+00 4.74137292938E-03 0.00000000000E+00
3 0.00000000000E+00 9.59704781409E-03 0.00000000000E+00
4 0.00000000000E+00 6.12294003142E-01 0.00000000000E+00
5 0.00000000000E+00 -8.67369608919E-02 0.00000000000E+00
6 0.00000000000E+00 4.46562104164E-02 0.00000000000E+00
7 0.00000000000E+00 -1.83590112274E-01 0.00000000000E+00
8 0.00000000000E+00 -5.21969409653E-02 0.00000000000E+00
prteigrs : about to open file t40o_TIMA_EIG
Fermi (or HOMO) energy (hartree) = 0.54375 Average Vxc (hartree)= -0.41005
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.18639 -0.14905 -0.12950 -0.09577 -0.05789 0.01805 0.03657 0.13168
0.19197 0.30847 0.38725 0.47792 0.47792 0.52826 0.52826 0.53425
0.54873 0.55630 0.55630 0.58107
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99993
1.99970 1.99444 1.96080 1.67666 1.67666 1.19125 1.19125 1.11815
0.93784 0.84435 0.84435 0.56464
ETOT 13 -33.396014139096 -5.915E-09 1.992E-11 4.232E-06 5.683E-06 1.836E-01
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 -1.39E-06 0.00E+00
1 0.00000000000E+00 -3.48790021559E-01 0.00000000000E+00
2 0.00000000000E+00 4.76011581441E-03 0.00000000000E+00
3 0.00000000000E+00 9.59310324640E-03 0.00000000000E+00
4 0.00000000000E+00 6.12297185901E-01 0.00000000000E+00
5 0.00000000000E+00 -8.67389338287E-02 0.00000000000E+00
6 0.00000000000E+00 4.46589204358E-02 0.00000000000E+00
7 0.00000000000E+00 -1.83589112137E-01 0.00000000000E+00
8 0.00000000000E+00 -5.21912578726E-02 0.00000000000E+00
prteigrs : about to open file t40o_TIMA_EIG
Fermi (or HOMO) energy (hartree) = 0.54375 Average Vxc (hartree)= -0.41005
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.18639 -0.14906 -0.12950 -0.09577 -0.05789 0.01805 0.03657 0.13168
0.19196 0.30847 0.38725 0.47792 0.47792 0.52826 0.52826 0.53425
0.54873 0.55630 0.55630 0.58107
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99993
1.99970 1.99444 1.96080 1.67665 1.67665 1.19125 1.19125 1.11815
0.93783 0.84436 0.84436 0.56464
ETOT 14 -33.396014141043 -1.947E-09 2.261E-12 4.715E-07 9.343E-07 1.836E-01
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 -1.39E-06 0.00E+00
1 0.00000000000E+00 -3.48781186809E-01 0.00000000000E+00
2 0.00000000000E+00 4.74966671720E-03 0.00000000000E+00
3 0.00000000000E+00 9.60004961406E-03 0.00000000000E+00
4 0.00000000000E+00 6.12293348648E-01 0.00000000000E+00
5 0.00000000000E+00 -8.67393494295E-02 0.00000000000E+00
6 0.00000000000E+00 4.46579861015E-02 0.00000000000E+00
7 0.00000000000E+00 -1.83588925187E-01 0.00000000000E+00
8 0.00000000000E+00 -5.21915896556E-02 0.00000000000E+00
prteigrs : about to open file t40o_TIMA_EIG
Fermi (or HOMO) energy (hartree) = 0.54375 Average Vxc (hartree)= -0.41005
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.18639 -0.14906 -0.12950 -0.09577 -0.05789 0.01805 0.03657 0.13168
0.19196 0.30847 0.38725 0.47792 0.47792 0.52826 0.52826 0.53425
0.54873 0.55630 0.55630 0.58107
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99993
1.99970 1.99444 1.96080 1.67665 1.67665 1.19126 1.19126 1.11815
0.93783 0.84435 0.84435 0.56464
At SCF step 14, forces are converged :
for the second time, max diff in force= 9.343E-07 < toldff= 1.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.47560285E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.43144548E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.47560285E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 30.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 30.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.5000000E+02
convergence: {deltae: -1.947E-09, res2: 4.715E-07, residm: 2.261E-12, diffor: 9.343E-07, }
etotal : -3.33960141E+01
entropy : 0.00000000E+00
fermie : 5.43749843E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.47560285E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -1.43144548E-02, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.47560285E-03, ]
pressure_GPa: 1.1144E+02
xred :
- [ 0.0000E+00, 3.3333E-01, 0.0000E+00, Si]
- [ 0.0000E+00, 4.3333E-01, 0.0000E+00, Si]
- [ 0.0000E+00, 5.3333E-01, 0.0000E+00, Si]
- [ 0.0000E+00, 6.3333E-01, 0.0000E+00, Si]
- [ 0.0000E+00, -2.0000E-01, 0.0000E+00, Si]
- [ 0.0000E+00, -6.6667E-02, 0.0000E+00, Si]
- [ 0.0000E+00, 2.1667E-01, 0.0000E+00, Si]
- [ 0.0000E+00, 8.3333E-02, 0.0000E+00, Si]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -3.48781187E-01, -0.00000000E+00, ]
- [ -0.00000000E+00, 4.74966672E-03, -0.00000000E+00, ]
- [ -0.00000000E+00, 9.60004961E-03, -0.00000000E+00, ]
- [ -0.00000000E+00, 6.12293349E-01, -0.00000000E+00, ]
- [ -0.00000000E+00, -8.67393494E-02, -0.00000000E+00, ]
- [ -0.00000000E+00, 4.46579861E-02, -0.00000000E+00, ]
- [ -0.00000000E+00, -1.83588925E-01, -0.00000000E+00, ]
- [ -0.00000000E+00, -5.21915897E-02, -0.00000000E+00, ]
force_length_stats: {min: 4.74966672E-03, max: 6.12293349E-01, mean: 1.67825263E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.58599913
2 2.00000 2.76856624
3 2.00000 2.62332465
4 2.00000 2.03890747
5 2.00000 1.63239644
6 2.00000 1.81790059
7 2.00000 1.93904248
8 2.00000 1.85445827
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 1.00000000000000E+01 0.00000000000000E+00
0.00000000000000E+00 1.30000000000000E+01 0.00000000000000E+00
0.00000000000000E+00 1.60000000000000E+01 0.00000000000000E+00
0.00000000000000E+00 1.90000000000000E+01 0.00000000000000E+00
0.00000000000000E+00 -6.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -2.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 6.50000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 2.50000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
0.00000000000000E+00 3.33333333333333E-01 0.00000000000000E+00
0.00000000000000E+00 4.33333333333333E-01 0.00000000000000E+00
0.00000000000000E+00 5.33333333333333E-01 0.00000000000000E+00
0.00000000000000E+00 6.33333333333333E-01 0.00000000000000E+00
0.00000000000000E+00 -2.00000000000000E-01 0.00000000000000E+00
0.00000000000000E+00 -6.66666666666667E-02 0.00000000000000E+00
0.00000000000000E+00 2.16666666666667E-01 0.00000000000000E+00
0.00000000000000E+00 8.33333333333333E-02 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.83589E-01 6.18782E-02 (free atoms)
-0.00000000000000E+00 -3.48781186809315E-01 -0.00000000000000E+00
-0.00000000000000E+00 4.74966671719994E-03 -0.00000000000000E+00
-0.00000000000000E+00 9.60004961406205E-03 -0.00000000000000E+00
-0.00000000000000E+00 6.12293348648299E-01 -0.00000000000000E+00
-0.00000000000000E+00 -8.67393494294854E-02 -0.00000000000000E+00
-0.00000000000000E+00 4.46579861015466E-02 -0.00000000000000E+00
-0.00000000000000E+00 -1.83588925186670E-01 -0.00000000000000E+00
-0.00000000000000E+00 -5.21915896556378E-02 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 1.04634356042794E+01 0.00000000000000E+00
-0.00000000000000E+00 -1.42490001515998E-01 -0.00000000000000E+00
-0.00000000000000E+00 -2.88001488421861E-01 -0.00000000000000E+00
-0.00000000000000E+00 -1.83688004594490E+01 -0.00000000000000E+00
0.00000000000000E+00 2.60218048288456E+00 0.00000000000000E+00
-0.00000000000000E+00 -1.33973958304640E+00 -0.00000000000000E+00
0.00000000000000E+00 5.50766775560010E+00 0.00000000000000E+00
0.00000000000000E+00 1.56574768966913E+00 0.00000000000000E+00
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
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]= -3.33960141410426E+01
--- Iteration: ( 1/10) Internal Cycle: (2/4)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 1, icycle: 2, }
solver: {iscf: 7, nstep: 100, nline: 6, wfoptalg: 0, }
tolerances: {toldff: 1.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -33.396013597240 -3.340E+01 6.479E-14 1.256E-03 1.836E-01 1.836E-01
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 -1.60E-06 0.00E+00
1 0.00000000000E+00 -3.48795997553E-01 0.00000000000E+00
2 0.00000000000E+00 4.73411014423E-03 0.00000000000E+00
3 0.00000000000E+00 9.56141513448E-03 0.00000000000E+00
4 0.00000000000E+00 6.12327364617E-01 0.00000000000E+00
5 0.00000000000E+00 -8.67662298857E-02 0.00000000000E+00
6 0.00000000000E+00 4.46910105742E-02 0.00000000000E+00
7 0.00000000000E+00 -1.83604456746E-01 0.00000000000E+00
8 0.00000000000E+00 -5.21472162857E-02 0.00000000000E+00
prteigrs : about to open file t40o_TIMB_EIG
Fermi (or HOMO) energy (hartree) = 0.54375 Average Vxc (hartree)= -0.41005
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.18639 -0.14906 -0.12949 -0.09578 -0.05789 0.01805 0.03658 0.13168
0.19197 0.30847 0.38725 0.47792 0.47792 0.52825 0.52825 0.53425
0.54873 0.55631 0.55631 0.58107
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99993
1.99970 1.99444 1.96081 1.67665 1.67665 1.19130 1.19130 1.11816
0.93781 0.84432 0.84432 0.56463
ETOT 2 -33.396011999427 1.598E-06 2.247E-13 4.807E-03 1.416E-04 1.836E-01
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 -9.94E-07 0.00E+00
1 0.00000000000E+00 -3.48754275818E-01 0.00000000000E+00
2 0.00000000000E+00 4.78364694437E-03 0.00000000000E+00
3 0.00000000000E+00 9.66989251170E-03 0.00000000000E+00
4 0.00000000000E+00 6.12237899627E-01 0.00000000000E+00
5 0.00000000000E+00 -8.66798151825E-02 0.00000000000E+00
6 0.00000000000E+00 4.45874092613E-02 0.00000000000E+00
7 0.00000000000E+00 -1.83555990894E-01 0.00000000000E+00
8 0.00000000000E+00 -5.22887664498E-02 0.00000000000E+00
prteigrs : about to open file t40o_TIMB_EIG
Fermi (or HOMO) energy (hartree) = 0.54375 Average Vxc (hartree)= -0.41005
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.18638 -0.14904 -0.12951 -0.09577 -0.05789 0.01804 0.03658 0.13168
0.19196 0.30846 0.38726 0.47792 0.47792 0.52827 0.52827 0.53426
0.54873 0.55630 0.55630 0.58107
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99993
1.99970 1.99444 1.96080 1.67665 1.67665 1.19116 1.19116 1.11811
0.93785 0.84445 0.84445 0.56466
ETOT 3 -33.396014135652 -2.136E-06 7.081E-10 1.149E-05 1.014E-04 1.836E-01
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 -1.33E-06 0.00E+00
1 0.00000000000E+00 -3.48777858588E-01 0.00000000000E+00
2 0.00000000000E+00 4.74563434522E-03 0.00000000000E+00
3 0.00000000000E+00 9.60718356276E-03 0.00000000000E+00
4 0.00000000000E+00 6.12286302887E-01 0.00000000000E+00
5 0.00000000000E+00 -8.67432936661E-02 0.00000000000E+00
6 0.00000000000E+00 4.46630563249E-02 0.00000000000E+00
7 0.00000000000E+00 -1.83593687429E-01 0.00000000000E+00
8 0.00000000000E+00 -5.21873374375E-02 0.00000000000E+00
prteigrs : about to open file t40o_TIMB_EIG
Fermi (or HOMO) energy (hartree) = 0.54375 Average Vxc (hartree)= -0.41005
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.18639 -0.14906 -0.12949 -0.09577 -0.05789 0.01805 0.03657 0.13168
0.19197 0.30847 0.38725 0.47792 0.47792 0.52826 0.52826 0.53425
0.54873 0.55630 0.55630 0.58107
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99993
1.99970 1.99444 1.96080 1.67666 1.67666 1.19127 1.19127 1.11815
0.93783 0.84434 0.84434 0.56463
ETOT 4 -33.396014140167 -4.515E-09 5.392E-12 1.618E-06 5.619E-06 1.836E-01
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 -1.40E-06 0.00E+00
1 0.00000000000E+00 -3.48784017335E-01 0.00000000000E+00
2 0.00000000000E+00 4.75019068620E-03 0.00000000000E+00
3 0.00000000000E+00 9.59420509850E-03 0.00000000000E+00
4 0.00000000000E+00 6.12299273765E-01 0.00000000000E+00
5 0.00000000000E+00 -8.67402843463E-02 0.00000000000E+00
6 0.00000000000E+00 4.46582427043E-02 0.00000000000E+00
7 0.00000000000E+00 -1.83588068812E-01 0.00000000000E+00
8 0.00000000000E+00 -5.21895417611E-02 0.00000000000E+00
prteigrs : about to open file t40o_TIMB_EIG
Fermi (or HOMO) energy (hartree) = 0.54375 Average Vxc (hartree)= -0.41005
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.18639 -0.14906 -0.12950 -0.09577 -0.05789 0.01805 0.03657 0.13168
0.19197 0.30847 0.38725 0.47792 0.47792 0.52826 0.52826 0.53425
0.54873 0.55630 0.55630 0.58107
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99993
1.99970 1.99444 1.96080 1.67665 1.67665 1.19126 1.19126 1.11815
0.93783 0.84435 0.84435 0.56464
ETOT 5 -33.396014141196 -1.028E-09 1.007E-12 1.121E-07 2.234E-06 1.836E-01
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 -1.39E-06 0.00E+00
1 0.00000000000E+00 -3.48781140620E-01 0.00000000000E+00
2 0.00000000000E+00 4.74970047792E-03 0.00000000000E+00
3 0.00000000000E+00 9.59900955729E-03 0.00000000000E+00
4 0.00000000000E+00 6.12294528152E-01 0.00000000000E+00
5 0.00000000000E+00 -8.67406441370E-02 0.00000000000E+00
6 0.00000000000E+00 4.46592535678E-02 0.00000000000E+00
7 0.00000000000E+00 -1.83590302352E-01 0.00000000000E+00
8 0.00000000000E+00 -5.21904046468E-02 0.00000000000E+00
prteigrs : about to open file t40o_TIMB_EIG
Fermi (or HOMO) energy (hartree) = 0.54375 Average Vxc (hartree)= -0.41005
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.18639 -0.14906 -0.12950 -0.09577 -0.05789 0.01805 0.03657 0.13168
0.19197 0.30847 0.38725 0.47792 0.47792 0.52826 0.52826 0.53425
0.54873 0.55630 0.55630 0.58107
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99993
1.99970 1.99444 1.96080 1.67665 1.67665 1.19126 1.19126 1.11815
0.93783 0.84435 0.84435 0.56464
At SCF step 5, forces are converged :
for the second time, max diff in force= 2.234E-06 < toldff= 1.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.47560236E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.43144538E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.47560236E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, itime: 1, icycle: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 30.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 30.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.5000000E+02
convergence: {deltae: -1.028E-09, res2: 1.121E-07, residm: 1.007E-12, diffor: 2.234E-06, }
etotal : -3.33960141E+01
entropy : 0.00000000E+00
fermie : 5.43749794E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.47560236E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -1.43144538E-02, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.47560236E-03, ]
pressure_GPa: 1.1144E+02
xred :
- [ 0.0000E+00, 3.3333E-01, 0.0000E+00, Si]
- [ 0.0000E+00, 4.3333E-01, 0.0000E+00, Si]
- [ 0.0000E+00, 5.3333E-01, 0.0000E+00, Si]
- [ 0.0000E+00, 6.3333E-01, 0.0000E+00, Si]
- [ 0.0000E+00, -2.0000E-01, 0.0000E+00, Si]
- [ 0.0000E+00, -6.6667E-02, 0.0000E+00, Si]
- [ 0.0000E+00, 2.1667E-01, 0.0000E+00, Si]
- [ 0.0000E+00, 8.3333E-02, 0.0000E+00, Si]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -3.48781141E-01, -0.00000000E+00, ]
- [ -0.00000000E+00, 4.74970048E-03, -0.00000000E+00, ]
- [ -0.00000000E+00, 9.59900956E-03, -0.00000000E+00, ]
- [ -0.00000000E+00, 6.12294528E-01, -0.00000000E+00, ]
- [ -0.00000000E+00, -8.67406441E-02, -0.00000000E+00, ]
- [ -0.00000000E+00, 4.46592536E-02, -0.00000000E+00, ]
- [ -0.00000000E+00, -1.83590302E-01, -0.00000000E+00, ]
- [ -0.00000000E+00, -5.21904046E-02, -0.00000000E+00, ]
force_length_stats: {min: 4.74970048E-03, max: 6.12294528E-01, mean: 1.67825623E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.58599860
2 2.00000 2.76856691
3 2.00000 2.62332336
4 2.00000 2.03890450
5 2.00000 1.63239343
6 2.00000 1.81789703
7 2.00000 1.93904560
8 2.00000 1.85446608
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 1.00000000000000E+01 0.00000000000000E+00
0.00000000000000E+00 1.30000000000000E+01 0.00000000000000E+00
0.00000000000000E+00 1.60000000000000E+01 0.00000000000000E+00
0.00000000000000E+00 1.90000000000000E+01 0.00000000000000E+00
0.00000000000000E+00 -6.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -2.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 6.50000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 2.50000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
0.00000000000000E+00 3.33333333333333E-01 0.00000000000000E+00
0.00000000000000E+00 4.33333333333333E-01 0.00000000000000E+00
0.00000000000000E+00 5.33333333333333E-01 0.00000000000000E+00
0.00000000000000E+00 6.33333333333333E-01 0.00000000000000E+00
0.00000000000000E+00 -2.00000000000000E-01 0.00000000000000E+00
0.00000000000000E+00 -6.66666666666667E-02 0.00000000000000E+00
0.00000000000000E+00 2.16666666666667E-01 0.00000000000000E+00
0.00000000000000E+00 8.33333333333333E-02 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.83590E-01 6.18787E-02 (free atoms)
-0.00000000000000E+00 -3.48781140619954E-01 -0.00000000000000E+00
-0.00000000000000E+00 4.74970047791846E-03 -0.00000000000000E+00
-0.00000000000000E+00 9.59900955729085E-03 -0.00000000000000E+00
-0.00000000000000E+00 6.12294528152461E-01 -0.00000000000000E+00
-0.00000000000000E+00 -8.67406441370272E-02 -0.00000000000000E+00
-0.00000000000000E+00 4.46592535677916E-02 -0.00000000000000E+00
-0.00000000000000E+00 -1.83590302351649E-01 -0.00000000000000E+00
-0.00000000000000E+00 -5.21904046468306E-02 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 1.04634342185986E+01 0.00000000000000E+00
-0.00000000000000E+00 -1.42491014337554E-01 -0.00000000000000E+00
-0.00000000000000E+00 -2.87970286718726E-01 -0.00000000000000E+00
-0.00000000000000E+00 -1.83688358445738E+01 -0.00000000000000E+00
0.00000000000000E+00 2.60221932411082E+00 0.00000000000000E+00
-0.00000000000000E+00 -1.33977760703375E+00 -0.00000000000000E+00
0.00000000000000E+00 5.50770907054948E+00 0.00000000000000E+00
0.00000000000000E+00 1.56571213940492E+00 0.00000000000000E+00
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 6.27541E-04 2.11511E-04 (free atoms)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -2.96491295607993E-04 0.00000000000000E+00
0.00000000000000E+00 1.52649336726411E-04 0.00000000000000E+00
0.00000000000000E+00 -6.27541232968613E-04 0.00000000000000E+00
0.00000000000000E+00 -1.78400600634210E-04 0.00000000000000E+00
Kinetic energy of ions (ekin) [Ha]= 1.37423217281110E-02
Total energy (etotal) [Ha]= -3.33960141411956E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.52973E-10
Relative =-4.58057E-12
--- Iteration: ( 1/10) Internal Cycle: (3/4)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 1, icycle: 3, }
solver: {iscf: 7, nstep: 100, nline: 6, wfoptalg: 0, }
tolerances: {toldff: 1.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -33.360123534750 -3.336E+01 1.781E-07 1.073E+02 1.595E-01 1.595E-01
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 -3.54E-06 0.00E+00
1 0.00000000000E+00 -3.95219771269E-01 0.00000000000E+00
2 0.00000000000E+00 6.76629463017E-03 0.00000000000E+00
3 0.00000000000E+00 6.85335318206E-03 0.00000000000E+00
4 0.00000000000E+00 6.11371817625E-01 0.00000000000E+00
5 0.00000000000E+00 -7.75887982159E-02 0.00000000000E+00
6 0.00000000000E+00 4.45801062644E-02 0.00000000000E+00
7 0.00000000000E+00 -1.59465953348E-01 0.00000000000E+00
8 0.00000000000E+00 -3.72970488680E-02 0.00000000000E+00
prteigrs : about to open file t40o_TIMC_EIG
Fermi (or HOMO) energy (hartree) = 0.54470 Average Vxc (hartree)= -0.41022
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.18176 -0.15086 -0.12667 -0.09604 -0.05646 0.01496 0.03763 0.13074
0.19215 0.31099 0.38356 0.48254 0.48254 0.53132 0.53132 0.53380
0.54803 0.55509 0.55509 0.58125
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99994
1.99970 1.99421 1.96502 1.65101 1.65101 1.16567 1.16567 1.13543
0.95836 0.87078 0.87078 0.57244
ETOT 2 -33.246059112101 1.141E-01 5.705E-07 3.259E+02 5.538E-02 1.041E-01
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 3.93E-06 0.00E+00
1 0.00000000000E+00 -3.76166801232E-01 0.00000000000E+00
2 0.00000000000E+00 -1.37367333229E-02 0.00000000000E+00
3 0.00000000000E+00 1.31878713409E-02 0.00000000000E+00
4 0.00000000000E+00 5.98172131409E-01 0.00000000000E+00
5 0.00000000000E+00 -2.55046338089E-02 0.00000000000E+00
6 0.00000000000E+00 -6.64558743240E-03 0.00000000000E+00
7 0.00000000000E+00 -1.04082646665E-01 0.00000000000E+00
8 0.00000000000E+00 -8.52236002887E-02 0.00000000000E+00
prteigrs : about to open file t40o_TIMC_EIG
Fermi (or HOMO) energy (hartree) = 0.54381 Average Vxc (hartree)= -0.41002
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.18832 -0.14488 -0.13265 -0.09228 -0.05621 0.01579 0.03586 0.13077
0.19315 0.31120 0.38520 0.47540 0.47540 0.53031 0.53031 0.53320
0.54765 0.55553 0.55553 0.58476
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99993
1.99969 1.99405 1.96278 1.69374 1.69374 1.16721 1.16720 1.13186
0.95207 0.85454 0.85453 0.52866
ETOT 3 -33.415342866003 -1.693E-01 1.309E-04 9.852E+00 3.903E-02 1.336E-01
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 -1.29E-05 0.00E+00
1 0.00000000000E+00 -3.98271250321E-01 0.00000000000E+00
2 0.00000000000E+00 5.20128386313E-03 0.00000000000E+00
3 0.00000000000E+00 8.90955662446E-03 0.00000000000E+00
4 0.00000000000E+00 6.05528479233E-01 0.00000000000E+00
5 0.00000000000E+00 -6.44939656693E-02 0.00000000000E+00
6 0.00000000000E+00 2.29319998305E-02 0.00000000000E+00
7 0.00000000000E+00 -1.33616034530E-01 0.00000000000E+00
8 0.00000000000E+00 -4.61900690301E-02 0.00000000000E+00
prteigrs : about to open file t40o_TIMC_EIG
Fermi (or HOMO) energy (hartree) = 0.54479 Average Vxc (hartree)= -0.41015
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.18490 -0.14855 -0.12725 -0.09394 -0.05740 0.01614 0.03658 0.13100
0.19280 0.31149 0.38417 0.47935 0.47935 0.53045 0.53047 0.53349
0.54806 0.55750 0.55752 0.58310
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99994
1.99970 1.99416 1.96457 1.67404 1.67403 1.17738 1.17719 1.14042
0.95917 0.84245 0.84229 0.55467
ETOT 4 -33.419699741307 -4.357E-03 2.864E-06 2.559E-01 4.866E-03 1.347E-01
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 1.18E-05 0.00E+00
1 0.00000000000E+00 -3.92769628093E-01 0.00000000000E+00
2 0.00000000000E+00 5.37636749005E-03 0.00000000000E+00
3 0.00000000000E+00 9.77195506225E-03 0.00000000000E+00
4 0.00000000000E+00 6.05135729052E-01 0.00000000000E+00
5 0.00000000000E+00 -6.27016183664E-02 0.00000000000E+00
6 0.00000000000E+00 2.08950873679E-02 0.00000000000E+00
7 0.00000000000E+00 -1.34652299124E-01 0.00000000000E+00
8 0.00000000000E+00 -5.10555933893E-02 0.00000000000E+00
prteigrs : about to open file t40o_TIMC_EIG
Fermi (or HOMO) energy (hartree) = 0.54483 Average Vxc (hartree)= -0.41017
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.18425 -0.14772 -0.12832 -0.09439 -0.05724 0.01579 0.03666 0.13078
0.19243 0.31111 0.38427 0.47983 0.47983 0.53150 0.53150 0.53358
0.54800 0.55658 0.55658 0.58251
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99994
1.99970 1.99422 1.96452 1.67095 1.67095 1.16514 1.16514 1.13974
0.96045 0.85415 0.85414 0.56097
ETOT 5 -33.419789444049 -8.970E-05 1.612E-07 4.593E-02 4.835E-04 1.349E-01
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 -4.86E-06 0.00E+00
1 0.00000000000E+00 -3.91850187773E-01 0.00000000000E+00
2 0.00000000000E+00 3.88884999251E-03 0.00000000000E+00
3 0.00000000000E+00 7.93938309634E-03 0.00000000000E+00
4 0.00000000000E+00 6.06988285719E-01 0.00000000000E+00
5 0.00000000000E+00 -6.28921369443E-02 0.00000000000E+00
6 0.00000000000E+00 2.13785791414E-02 0.00000000000E+00
7 0.00000000000E+00 -1.34861744658E-01 0.00000000000E+00
8 0.00000000000E+00 -5.05910285728E-02 0.00000000000E+00
prteigrs : about to open file t40o_TIMC_EIG
Fermi (or HOMO) energy (hartree) = 0.54479 Average Vxc (hartree)= -0.41017
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.18429 -0.14780 -0.12831 -0.09452 -0.05720 0.01582 0.03656 0.13073
0.19246 0.31112 0.38418 0.47984 0.47984 0.53145 0.53145 0.53353
0.54797 0.55655 0.55655 0.58239
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99994
1.99970 1.99421 1.96457 1.67059 1.67059 1.16518 1.16518 1.13976
0.96030 0.85409 0.85409 0.56182
ETOT 6 -33.419821894440 -3.245E-05 4.147E-08 3.071E-03 3.337E-04 1.352E-01
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 -1.08E-06 0.00E+00
1 0.00000000000E+00 -3.92209390227E-01 0.00000000000E+00
2 0.00000000000E+00 4.39433633868E-03 0.00000000000E+00
3 0.00000000000E+00 9.26890492758E-03 0.00000000000E+00
4 0.00000000000E+00 6.05776340114E-01 0.00000000000E+00
5 0.00000000000E+00 -6.32258145335E-02 0.00000000000E+00
6 0.00000000000E+00 2.15646212320E-02 0.00000000000E+00
7 0.00000000000E+00 -1.35179716809E-01 0.00000000000E+00
8 0.00000000000E+00 -5.03892810435E-02 0.00000000000E+00
prteigrs : about to open file t40o_TIMC_EIG
Fermi (or HOMO) energy (hartree) = 0.54478 Average Vxc (hartree)= -0.41017
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.18429 -0.14786 -0.12826 -0.09455 -0.05720 0.01583 0.03657 0.13074
0.19242 0.31109 0.38421 0.47982 0.47982 0.53140 0.53140 0.53356
0.54794 0.55657 0.55657 0.58239
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99994
1.99970 1.99421 1.96453 1.67069 1.67069 1.16571 1.16571 1.13932
0.96051 0.85364 0.85364 0.56172
ETOT 7 -33.419821983006 -8.857E-08 3.066E-09 3.292E-03 9.131E-05 1.352E-01
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 -1.56E-06 0.00E+00
1 0.00000000000E+00 -3.92434453327E-01 0.00000000000E+00
2 0.00000000000E+00 4.61424904012E-03 0.00000000000E+00
3 0.00000000000E+00 8.94938716381E-03 0.00000000000E+00
4 0.00000000000E+00 6.06033882747E-01 0.00000000000E+00
5 0.00000000000E+00 -6.31345002448E-02 0.00000000000E+00
6 0.00000000000E+00 2.15726626434E-02 0.00000000000E+00
7 0.00000000000E+00 -1.35154195456E-01 0.00000000000E+00
8 0.00000000000E+00 -5.04470325674E-02 0.00000000000E+00
prteigrs : about to open file t40o_TIMC_EIG
Fermi (or HOMO) energy (hartree) = 0.54479 Average Vxc (hartree)= -0.41017
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.18426 -0.14785 -0.12828 -0.09454 -0.05719 0.01583 0.03657 0.13074
0.19242 0.31109 0.38421 0.47986 0.47986 0.53143 0.53143 0.53356
0.54795 0.55655 0.55655 0.58238
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99994
1.99970 1.99421 1.96454 1.67047 1.67047 1.16548 1.16548 1.13940
0.96049 0.85397 0.85397 0.56189
ETOT 8 -33.419823345254 -1.362E-06 6.529E-10 1.557E-04 3.178E-05 1.352E-01
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 -1.12E-06 0.00E+00
1 0.00000000000E+00 -3.92253940732E-01 0.00000000000E+00
2 0.00000000000E+00 4.48224162872E-03 0.00000000000E+00
3 0.00000000000E+00 9.01637254816E-03 0.00000000000E+00
4 0.00000000000E+00 6.05960332472E-01 0.00000000000E+00
5 0.00000000000E+00 -6.31639338542E-02 0.00000000000E+00
6 0.00000000000E+00 2.15834725629E-02 0.00000000000E+00
7 0.00000000000E+00 -1.35185975521E-01 0.00000000000E+00
8 0.00000000000E+00 -5.04385691041E-02 0.00000000000E+00
prteigrs : about to open file t40o_TIMC_EIG
Fermi (or HOMO) energy (hartree) = 0.54478 Average Vxc (hartree)= -0.41017
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.18428 -0.14784 -0.12827 -0.09455 -0.05719 0.01584 0.03657 0.13074
0.19241 0.31109 0.38421 0.47984 0.47984 0.53142 0.53142 0.53356
0.54794 0.55656 0.55656 0.58238
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99994
1.99970 1.99421 1.96453 1.67060 1.67060 1.16553 1.16553 1.13937
0.96051 0.85384 0.85384 0.56180
ETOT 9 -33.419823420141 -7.489E-08 1.020E-10 1.446E-05 2.768E-05 1.352E-01
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 -1.18E-06 0.00E+00
1 0.00000000000E+00 -3.92288462565E-01 0.00000000000E+00
2 0.00000000000E+00 4.47782090937E-03 0.00000000000E+00
3 0.00000000000E+00 9.05142576174E-03 0.00000000000E+00
4 0.00000000000E+00 6.05945578233E-01 0.00000000000E+00
5 0.00000000000E+00 -6.31490700041E-02 0.00000000000E+00
6 0.00000000000E+00 2.15651115223E-02 0.00000000000E+00
7 0.00000000000E+00 -1.35158292692E-01 0.00000000000E+00
8 0.00000000000E+00 -5.04441111659E-02 0.00000000000E+00
prteigrs : about to open file t40o_TIMC_EIG
Fermi (or HOMO) energy (hartree) = 0.54479 Average Vxc (hartree)= -0.41017
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.18427 -0.14784 -0.12827 -0.09454 -0.05719 0.01584 0.03657 0.13074
0.19241 0.31109 0.38421 0.47984 0.47984 0.53142 0.53142 0.53356
0.54795 0.55656 0.55656 0.58238
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99994
1.99970 1.99421 1.96453 1.67058 1.67058 1.16555 1.16555 1.13938
0.96051 0.85383 0.85383 0.56182
ETOT 10 -33.419823427590 -7.450E-09 1.052E-11 1.739E-07 5.757E-06 1.352E-01
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 -1.22E-06 0.00E+00
1 0.00000000000E+00 -3.92285039674E-01 0.00000000000E+00
2 0.00000000000E+00 4.49262799101E-03 0.00000000000E+00
3 0.00000000000E+00 9.03403466516E-03 0.00000000000E+00
4 0.00000000000E+00 6.05947203577E-01 0.00000000000E+00
5 0.00000000000E+00 -6.31445452276E-02 0.00000000000E+00
6 0.00000000000E+00 2.15616609031E-02 0.00000000000E+00
7 0.00000000000E+00 -1.35156074183E-01 0.00000000000E+00
8 0.00000000000E+00 -5.04498680519E-02 0.00000000000E+00
prteigrs : about to open file t40o_TIMC_EIG
Fermi (or HOMO) energy (hartree) = 0.54479 Average Vxc (hartree)= -0.41017
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.18428 -0.14784 -0.12827 -0.09454 -0.05719 0.01584 0.03656 0.13074
0.19241 0.31109 0.38421 0.47984 0.47984 0.53142 0.53142 0.53356
0.54795 0.55656 0.55656 0.58238
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99994
1.99970 1.99421 1.96453 1.67060 1.67060 1.16554 1.16554 1.13938
0.96052 0.85382 0.85382 0.56181
ETOT 11 -33.419823427918 -3.280E-10 1.688E-12 6.724E-08 1.416E-06 1.352E-01
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 -1.20E-06 0.00E+00
1 0.00000000000E+00 -3.92281458712E-01 0.00000000000E+00
2 0.00000000000E+00 4.48446762505E-03 0.00000000000E+00
3 0.00000000000E+00 9.04310845697E-03 0.00000000000E+00
4 0.00000000000E+00 6.05943665989E-01 0.00000000000E+00
5 0.00000000000E+00 -6.31449995150E-02 0.00000000000E+00
6 0.00000000000E+00 2.15625985835E-02 0.00000000000E+00
7 0.00000000000E+00 -1.35157490263E-01 0.00000000000E+00
8 0.00000000000E+00 -5.04498921646E-02 0.00000000000E+00
prteigrs : about to open file t40o_TIMC_EIG
Fermi (or HOMO) energy (hartree) = 0.54479 Average Vxc (hartree)= -0.41017
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.18428 -0.14784 -0.12827 -0.09454 -0.05719 0.01584 0.03656 0.13074
0.19241 0.31109 0.38421 0.47984 0.47984 0.53142 0.53142 0.53356
0.54795 0.55656 0.55656 0.58238
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99994
1.99970 1.99421 1.96453 1.67059 1.67059 1.16555 1.16555 1.13938
0.96052 0.85382 0.85382 0.56181
At SCF step 11, forces are converged :
for the second time, max diff in force= 1.416E-06 < toldff= 1.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.50978014E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.42219730E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.50978014E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, itime: 1, icycle: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 30.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 30.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.5000000E+02
convergence: {deltae: -3.280E-10, res2: 6.724E-08, residm: 1.688E-12, diffor: 1.416E-06, }
etotal : -3.34198234E+01
entropy : 0.00000000E+00
fermie : 5.44785200E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.50978014E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -1.42219730E-02, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.50978014E-03, ]
pressure_GPa: 1.0986E+02
xred :
- [ 0.0000E+00, 3.3333E-01, 0.0000E+00, Si]
- [ 0.0000E+00, 4.3333E-01, 0.0000E+00, Si]
- [ 0.0000E+00, 5.3333E-01, 0.0000E+00, Si]
- [ 0.0000E+00, 6.3333E-01, 0.0000E+00, Si]
- [ 0.0000E+00, -2.0173E-01, 0.0000E+00, Si]
- [ 0.0000E+00, -6.5776E-02, 0.0000E+00, Si]
- [ 0.0000E+00, 2.1301E-01, 0.0000E+00, Si]
- [ 0.0000E+00, 8.2293E-02, 0.0000E+00, Si]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -3.92281459E-01, -0.00000000E+00, ]
- [ -0.00000000E+00, 4.48446763E-03, -0.00000000E+00, ]
- [ -0.00000000E+00, 9.04310846E-03, -0.00000000E+00, ]
- [ -0.00000000E+00, 6.05943666E-01, -0.00000000E+00, ]
- [ -0.00000000E+00, -6.31449995E-02, -0.00000000E+00, ]
- [ -0.00000000E+00, 2.15625986E-02, -0.00000000E+00, ]
- [ -0.00000000E+00, -1.35157490E-01, -0.00000000E+00, ]
- [ -0.00000000E+00, -5.04498922E-02, -0.00000000E+00, ]
force_length_stats: {min: 4.48446763E-03, max: 6.05943666E-01, mean: 1.60258460E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.53691095
2 2.00000 2.77473292
3 2.00000 2.62213301
4 2.00000 2.04402669
5 2.00000 1.62503475
6 2.00000 1.80658507
7 2.00000 2.03852518
8 2.00000 1.80305419
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 1.00000000000000E+01 0.00000000000000E+00
0.00000000000000E+00 1.30000000000000E+01 0.00000000000000E+00
0.00000000000000E+00 1.60000000000000E+01 0.00000000000000E+00
0.00000000000000E+00 1.90000000000000E+01 0.00000000000000E+00
0.00000000000000E+00 -6.05188597673140E+00 0.00000000000000E+00
0.00000000000000E+00 -1.97328636607288E+00 0.00000000000000E+00
0.00000000000000E+00 6.39018028423049E+00 0.00000000000000E+00
0.00000000000000E+00 2.46877989488901E+00 0.00000000000000E+00
Reduced coordinates (xred)
0.00000000000000E+00 3.33333333333333E-01 0.00000000000000E+00
0.00000000000000E+00 4.33333333333333E-01 0.00000000000000E+00
0.00000000000000E+00 5.33333333333333E-01 0.00000000000000E+00
0.00000000000000E+00 6.33333333333333E-01 0.00000000000000E+00
0.00000000000000E+00 -2.01729532557713E-01 0.00000000000000E+00
0.00000000000000E+00 -6.57762122024293E-02 0.00000000000000E+00
0.00000000000000E+00 2.13006009474350E-01 0.00000000000000E+00
0.00000000000000E+00 8.22926631629671E-02 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.35157E-01 4.58848E-02 (free atoms)
-0.00000000000000E+00 -3.92281458711896E-01 -0.00000000000000E+00
-0.00000000000000E+00 4.48446762504573E-03 -0.00000000000000E+00
-0.00000000000000E+00 9.04310845697010E-03 -0.00000000000000E+00
-0.00000000000000E+00 6.05943665989161E-01 -0.00000000000000E+00
-0.00000000000000E+00 -6.31449995150091E-02 -0.00000000000000E+00
-0.00000000000000E+00 2.15625985835456E-02 -0.00000000000000E+00
-0.00000000000000E+00 -1.35157490263186E-01 -0.00000000000000E+00
-0.00000000000000E+00 -5.04498921646312E-02 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 1.17684437613569E+01 0.00000000000000E+00
-0.00000000000000E+00 -1.34534028751372E-01 -0.00000000000000E+00
-0.00000000000000E+00 -2.71293253709103E-01 -0.00000000000000E+00
-0.00000000000000E+00 -1.81783099796748E+01 -0.00000000000000E+00
0.00000000000000E+00 1.89434998545027E+00 0.00000000000000E+00
-0.00000000000000E+00 -6.46877957506369E-01 -0.00000000000000E+00
0.00000000000000E+00 4.05472470789558E+00 0.00000000000000E+00
0.00000000000000E+00 1.51349676493894E+00 0.00000000000000E+00
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 4.13041E-04 1.39214E-04 (free atoms)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -1.95149459112433E-04 0.00000000000000E+00
0.00000000000000E+00 1.00475275022831E-04 0.00000000000000E+00
0.00000000000000E+00 -4.13040627119286E-04 0.00000000000000E+00
0.00000000000000E+00 -1.17415892984022E-04 0.00000000000000E+00
Kinetic energy of ions (ekin) [Ha]= 5.95335196085811E-03
Total energy (etotal) [Ha]= -3.34198234279183E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-2.38093E-02
Relative =-7.12684E-04
--- Iteration: ( 1/10) Internal Cycle: (4/4)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 1, icycle: 4, }
solver: {iscf: 7, nstep: 100, nline: 6, wfoptalg: 0, }
tolerances: {toldff: 1.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -33.418264465372 -3.342E+01 1.486E-08 1.425E+01 1.288E-01 1.288E-01
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 -2.40E-06 0.00E+00
1 0.00000000000E+00 -4.06030872189E-01 0.00000000000E+00
2 0.00000000000E+00 5.73658343547E-03 0.00000000000E+00
3 0.00000000000E+00 7.74269440265E-03 0.00000000000E+00
4 0.00000000000E+00 6.06287081056E-01 0.00000000000E+00
5 0.00000000000E+00 -6.15518098439E-02 0.00000000000E+00
6 0.00000000000E+00 2.19649740944E-02 0.00000000000E+00
7 0.00000000000E+00 -1.28832717447E-01 0.00000000000E+00
8 0.00000000000E+00 -4.53159335086E-02 0.00000000000E+00
prteigrs : about to open file t40o_TIM1_EIG
Fermi (or HOMO) energy (hartree) = 0.54505 Average Vxc (hartree)= -0.41023
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.18272 -0.14850 -0.12738 -0.09472 -0.05681 0.01489 0.03697 0.13047
0.19246 0.31188 0.38296 0.48140 0.48140 0.53235 0.53235 0.53314
0.54807 0.55606 0.55606 0.58227
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99994
1.99970 1.99414 1.96583 1.66161 1.66161 1.15748 1.15748 1.14779
0.96225 0.86325 0.86325 0.56567
ETOT 2 -33.400537658807 1.773E-02 2.832E-08 4.873E+01 1.879E-02 1.102E-01
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 3.06E-06 0.00E+00
1 0.00000000000E+00 -3.96008581666E-01 0.00000000000E+00
2 0.00000000000E+00 -1.37914328619E-03 0.00000000000E+00
3 0.00000000000E+00 1.11020413695E-02 0.00000000000E+00
4 0.00000000000E+00 6.00431982804E-01 0.00000000000E+00
5 0.00000000000E+00 -4.49806030494E-02 0.00000000000E+00
6 0.00000000000E+00 3.17233659835E-03 0.00000000000E+00
7 0.00000000000E+00 -1.10245486209E-01 0.00000000000E+00
8 0.00000000000E+00 -6.20925465614E-02 0.00000000000E+00
prteigrs : about to open file t40o_TIM1_EIG
Fermi (or HOMO) energy (hartree) = 0.54487 Average Vxc (hartree)= -0.41017
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.18513 -0.14587 -0.12936 -0.09374 -0.05674 0.01512 0.03637 0.13048
0.19274 0.31196 0.38359 0.47869 0.47869 0.53231 0.53231 0.53308
0.54787 0.55663 0.55663 0.58314
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99994
1.99970 1.99410 1.96514 1.67900 1.67900 1.15569 1.15569 1.14625
0.96249 0.85400 0.85400 0.55501
ETOT 3 -33.425368110079 -2.483E-02 1.686E-05 1.197E+00 1.303E-02 1.207E-01
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 -5.16E-06 0.00E+00
1 0.00000000000E+00 -4.05288600355E-01 0.00000000000E+00
2 0.00000000000E+00 3.79629676033E-03 0.00000000000E+00
3 0.00000000000E+00 9.06240325125E-03 0.00000000000E+00
4 0.00000000000E+00 6.03651079584E-01 0.00000000000E+00
5 0.00000000000E+00 -5.65501123221E-02 0.00000000000E+00
6 0.00000000000E+00 1.50818395998E-02 0.00000000000E+00
7 0.00000000000E+00 -1.20692429221E-01 0.00000000000E+00
8 0.00000000000E+00 -4.90604772986E-02 0.00000000000E+00
prteigrs : about to open file t40o_TIM1_EIG
Fermi (or HOMO) energy (hartree) = 0.54505 Average Vxc (hartree)= -0.41020
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.18387 -0.14771 -0.12759 -0.09401 -0.05709 0.01527 0.03661 0.13057
0.19266 0.31205 0.38317 0.48020 0.48020 0.53201 0.53201 0.53310
0.54802 0.55682 0.55682 0.58300
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99994
1.99970 1.99411 1.96565 1.66995 1.66995 1.16159 1.16159 1.14836
0.96289 0.85396 0.85395 0.55836
ETOT 4 -33.425890364432 -5.223E-04 2.591E-07 1.669E-02 1.415E-03 1.209E-01
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 3.02E-06 0.00E+00
1 0.00000000000E+00 -4.04668641669E-01 0.00000000000E+00
2 0.00000000000E+00 4.78448046933E-03 0.00000000000E+00
3 0.00000000000E+00 8.91355339252E-03 0.00000000000E+00
4 0.00000000000E+00 6.03898591152E-01 0.00000000000E+00
5 0.00000000000E+00 -5.59881283962E-02 0.00000000000E+00
6 0.00000000000E+00 1.43936793144E-02 0.00000000000E+00
7 0.00000000000E+00 -1.20857670987E-01 0.00000000000E+00
8 0.00000000000E+00 -5.04758632760E-02 0.00000000000E+00
prteigrs : about to open file t40o_TIM1_EIG
Fermi (or HOMO) energy (hartree) = 0.54509 Average Vxc (hartree)= -0.41021
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.18359 -0.14747 -0.12792 -0.09412 -0.05705 0.01516 0.03666 0.13050
0.19254 0.31193 0.38321 0.48043 0.48043 0.53236 0.53236 0.53312
0.54804 0.55654 0.55654 0.58279
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99994
1.99970 1.99413 1.96564 1.66859 1.66859 1.15772 1.15772 1.14853
0.96313 0.85776 0.85776 0.56079
ETOT 5 -33.425896259830 -5.895E-06 1.882E-08 3.424E-03 1.095E-04 1.210E-01
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 -2.35E-06 0.00E+00
1 0.00000000000E+00 -4.03886888524E-01 0.00000000000E+00
2 0.00000000000E+00 4.03685123843E-03 0.00000000000E+00
3 0.00000000000E+00 8.62382007854E-03 0.00000000000E+00
4 0.00000000000E+00 6.04140216046E-01 0.00000000000E+00
5 0.00000000000E+00 -5.60244195364E-02 0.00000000000E+00
6 0.00000000000E+00 1.45032260587E-02 0.00000000000E+00
7 0.00000000000E+00 -1.20960225478E-01 0.00000000000E+00
8 0.00000000000E+00 -5.04325798831E-02 0.00000000000E+00
prteigrs : about to open file t40o_TIM1_EIG
Fermi (or HOMO) energy (hartree) = 0.54506 Average Vxc (hartree)= -0.41021
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.18368 -0.14747 -0.12791 -0.09415 -0.05703 0.01517 0.03661 0.13049
0.19255 0.31194 0.38319 0.48035 0.48035 0.53233 0.53233 0.53310
0.54802 0.55655 0.55655 0.58278
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99994
1.99970 1.99413 1.96564 1.66896 1.66896 1.15783 1.15783 1.14843
0.96312 0.85743 0.85743 0.56061
ETOT 6 -33.425898421394 -2.162E-06 3.343E-09 1.164E-04 3.951E-05 1.209E-01
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 -1.03E-06 0.00E+00
1 0.00000000000E+00 -4.04158762973E-01 0.00000000000E+00
2 0.00000000000E+00 4.21936688626E-03 0.00000000000E+00
3 0.00000000000E+00 8.94177193011E-03 0.00000000000E+00
4 0.00000000000E+00 6.03887803735E-01 0.00000000000E+00
5 0.00000000000E+00 -5.60345164565E-02 0.00000000000E+00
6 0.00000000000E+00 1.44756284863E-02 0.00000000000E+00
7 0.00000000000E+00 -1.20920718275E-01 0.00000000000E+00
8 0.00000000000E+00 -5.04105733323E-02 0.00000000000E+00
prteigrs : about to open file t40o_TIM1_EIG
Fermi (or HOMO) energy (hartree) = 0.54507 Average Vxc (hartree)= -0.41021
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.18366 -0.14749 -0.12790 -0.09415 -0.05703 0.01517 0.03662 0.13050
0.19254 0.31193 0.38320 0.48037 0.48037 0.53232 0.53232 0.53311
0.54802 0.55656 0.55656 0.58278
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99994
1.99970 1.99413 1.96564 1.66887 1.66887 1.15800 1.15800 1.14837
0.96315 0.85735 0.85735 0.56065
ETOT 7 -33.425898349439 7.196E-08 2.706E-10 3.138E-04 3.571E-05 1.209E-01
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 -1.29E-06 0.00E+00
1 0.00000000000E+00 -4.04222815245E-01 0.00000000000E+00
2 0.00000000000E+00 4.28572936699E-03 0.00000000000E+00
3 0.00000000000E+00 8.79932147900E-03 0.00000000000E+00
4 0.00000000000E+00 6.03991252835E-01 0.00000000000E+00
5 0.00000000000E+00 -5.59993688411E-02 0.00000000000E+00
6 0.00000000000E+00 1.44582643514E-02 0.00000000000E+00
7 0.00000000000E+00 -1.20885008569E-01 0.00000000000E+00
8 0.00000000000E+00 -5.04273753768E-02 0.00000000000E+00
prteigrs : about to open file t40o_TIM1_EIG
Fermi (or HOMO) energy (hartree) = 0.54507 Average Vxc (hartree)= -0.41021
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.18365 -0.14748 -0.12791 -0.09415 -0.05703 0.01517 0.03662 0.13049
0.19254 0.31193 0.38320 0.48038 0.48038 0.53233 0.53233 0.53311
0.54802 0.55655 0.55655 0.58278
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99994
1.99970 1.99413 1.96564 1.66883 1.66883 1.15794 1.15794 1.14841
0.96316 0.85740 0.85740 0.56069
ETOT 8 -33.425898497018 -1.476E-07 7.849E-11 6.515E-06 2.068E-05 1.209E-01
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 -1.07E-06 0.00E+00
1 0.00000000000E+00 -4.04184750568E-01 0.00000000000E+00
2 0.00000000000E+00 4.26640340168E-03 0.00000000000E+00
3 0.00000000000E+00 8.85324926771E-03 0.00000000000E+00
4 0.00000000000E+00 6.03940538251E-01 0.00000000000E+00
5 0.00000000000E+00 -5.60142449960E-02 0.00000000000E+00
6 0.00000000000E+00 1.44679671698E-02 0.00000000000E+00
7 0.00000000000E+00 -1.20905687346E-01 0.00000000000E+00
8 0.00000000000E+00 -5.04234751800E-02 0.00000000000E+00
prteigrs : about to open file t40o_TIM1_EIG
Fermi (or HOMO) energy (hartree) = 0.54507 Average Vxc (hartree)= -0.41021
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.18366 -0.14748 -0.12791 -0.09415 -0.05703 0.01517 0.03661 0.13049
0.19254 0.31193 0.38320 0.48037 0.48037 0.53232 0.53232 0.53311
0.54802 0.55656 0.55656 0.58278
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99994
1.99970 1.99413 1.96564 1.66887 1.66887 1.15795 1.15795 1.14839
0.96317 0.85737 0.85737 0.56066
ETOT 9 -33.425898499756 -2.738E-09 8.267E-12 1.604E-06 4.542E-06 1.209E-01
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 -1.09E-06 0.00E+00
1 0.00000000000E+00 -4.04181870665E-01 0.00000000000E+00
2 0.00000000000E+00 4.24971650118E-03 0.00000000000E+00
3 0.00000000000E+00 8.86907020812E-03 0.00000000000E+00
4 0.00000000000E+00 6.03935649150E-01 0.00000000000E+00
5 0.00000000000E+00 -5.60103007074E-02 0.00000000000E+00
6 0.00000000000E+00 1.44648631911E-02 0.00000000000E+00
7 0.00000000000E+00 -1.20901145788E-01 0.00000000000E+00
8 0.00000000000E+00 -5.04259818897E-02 0.00000000000E+00
prteigrs : about to open file t40o_TIM1_EIG
Fermi (or HOMO) energy (hartree) = 0.54507 Average Vxc (hartree)= -0.41021
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.18366 -0.14748 -0.12791 -0.09415 -0.05703 0.01517 0.03661 0.13049
0.19254 0.31193 0.38320 0.48037 0.48037 0.53232 0.53232 0.53311
0.54802 0.55656 0.55656 0.58278
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99994
1.99970 1.99413 1.96564 1.66886 1.66886 1.15796 1.15796 1.14839
0.96317 0.85737 0.85737 0.56066
ETOT 10 -33.425898500603 -8.472E-10 1.637E-12 3.404E-08 7.905E-07 1.209E-01
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 -1.09E-06 0.00E+00
1 0.00000000000E+00 -4.04182816717E-01 0.00000000000E+00
2 0.00000000000E+00 4.25688802891E-03 0.00000000000E+00
3 0.00000000000E+00 8.86350670104E-03 0.00000000000E+00
4 0.00000000000E+00 6.03935543343E-01 0.00000000000E+00
5 0.00000000000E+00 -5.60097883286E-02 0.00000000000E+00
6 0.00000000000E+00 1.44642482989E-02 0.00000000000E+00
7 0.00000000000E+00 -1.20900808977E-01 0.00000000000E+00
8 0.00000000000E+00 -5.04267723494E-02 0.00000000000E+00
prteigrs : about to open file t40o_TIM1_EIG
Fermi (or HOMO) energy (hartree) = 0.54507 Average Vxc (hartree)= -0.41021
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.18366 -0.14748 -0.12791 -0.09415 -0.05703 0.01517 0.03661 0.13049
0.19254 0.31193 0.38320 0.48037 0.48037 0.53232 0.53232 0.53311
0.54802 0.55656 0.55656 0.58278
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99994
1.99970 1.99413 1.96564 1.66886 1.66886 1.15796 1.15796 1.14839
0.96317 0.85737 0.85737 0.56066
At SCF step 10, forces are converged :
for the second time, max diff in force= 7.905E-07 < toldff= 1.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.51934315E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.42018062E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.51934315E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, itime: 1, icycle: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 30.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 30.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.5000000E+02
convergence: {deltae: -8.472E-10, res2: 3.404E-08, residm: 1.637E-12, diffor: 7.905E-07, }
etotal : -3.34258985E+01
entropy : 0.00000000E+00
fermie : 5.45068089E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.51934315E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -1.42018062E-02, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.51934315E-03, ]
pressure_GPa: 1.0948E+02
xred :
- [ 0.0000E+00, 3.3333E-01, 0.0000E+00, Si]
- [ 0.0000E+00, 4.3333E-01, 0.0000E+00, Si]
- [ 0.0000E+00, 5.3333E-01, 0.0000E+00, Si]
- [ 0.0000E+00, 6.3333E-01, 0.0000E+00, Si]
- [ 0.0000E+00, -2.0228E-01, 0.0000E+00, Si]
- [ 0.0000E+00, -6.5494E-02, 0.0000E+00, Si]
- [ 0.0000E+00, 2.1185E-01, 0.0000E+00, Si]
- [ 0.0000E+00, 8.1963E-02, 0.0000E+00, Si]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -4.04182817E-01, -0.00000000E+00, ]
- [ -0.00000000E+00, 4.25688803E-03, -0.00000000E+00, ]
- [ -0.00000000E+00, 8.86350670E-03, -0.00000000E+00, ]
- [ -0.00000000E+00, 6.03935543E-01, -0.00000000E+00, ]
- [ -0.00000000E+00, -5.60097883E-02, -0.00000000E+00, ]
- [ -0.00000000E+00, 1.44642483E-02, -0.00000000E+00, ]
- [ -0.00000000E+00, -1.20900809E-01, -0.00000000E+00, ]
- [ -0.00000000E+00, -5.04267723E-02, -0.00000000E+00, ]
force_length_stats: {min: 4.25688803E-03, max: 6.03935543E-01, mean: 1.57880047E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.52235938
2 2.00000 2.77663081
3 2.00000 2.62172481
4 2.00000 2.04572558
5 2.00000 1.62240949
6 2.00000 1.80312204
7 2.00000 2.06093231
8 2.00000 1.81530042
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 1.00000000000000E+01 0.00000000000000E+00
0.00000000000000E+00 1.30000000000000E+01 0.00000000000000E+00
0.00000000000000E+00 1.60000000000000E+01 0.00000000000000E+00
0.00000000000000E+00 1.90000000000000E+01 0.00000000000000E+00
0.00000000000000E+00 -6.06830231068935E+00 0.00000000000000E+00
0.00000000000000E+00 -1.96483365374201E+00 0.00000000000000E+00
0.00000000000000E+00 6.35543578050825E+00 0.00000000000000E+00
0.00000000000000E+00 2.45890443745559E+00 0.00000000000000E+00
Reduced coordinates (xred)
0.00000000000000E+00 3.33333333333333E-01 0.00000000000000E+00
0.00000000000000E+00 4.33333333333333E-01 0.00000000000000E+00
0.00000000000000E+00 5.33333333333333E-01 0.00000000000000E+00
0.00000000000000E+00 6.33333333333333E-01 0.00000000000000E+00
0.00000000000000E+00 -2.02276743689645E-01 0.00000000000000E+00
0.00000000000000E+00 -6.54944551247336E-02 0.00000000000000E+00
0.00000000000000E+00 2.11847859350275E-01 0.00000000000000E+00
0.00000000000000E+00 8.19634812485198E-02 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.20901E-01 4.13382E-02 (free atoms)
-0.00000000000000E+00 -4.04182816717251E-01 -0.00000000000000E+00
-0.00000000000000E+00 4.25688802890781E-03 -0.00000000000000E+00
-0.00000000000000E+00 8.86350670104175E-03 -0.00000000000000E+00
-0.00000000000000E+00 6.03935543343298E-01 -0.00000000000000E+00
-0.00000000000000E+00 -5.60097883285817E-02 -0.00000000000000E+00
-0.00000000000000E+00 1.44642482989247E-02 -0.00000000000000E+00
-0.00000000000000E+00 -1.20900808976923E-01 -0.00000000000000E+00
-0.00000000000000E+00 -5.04267723494165E-02 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 1.21254845015175E+01 0.00000000000000E+00
-0.00000000000000E+00 -1.27706640867234E-01 -0.00000000000000E+00
-0.00000000000000E+00 -2.65905201031252E-01 -0.00000000000000E+00
-0.00000000000000E+00 -1.81180663002989E+01 -0.00000000000000E+00
0.00000000000000E+00 1.68029364985745E+00 0.00000000000000E+00
-0.00000000000000E+00 -4.33927448967741E-01 -0.00000000000000E+00
0.00000000000000E+00 3.62702426930769E+00 0.00000000000000E+00
0.00000000000000E+00 1.51280317048250E+00 0.00000000000000E+00
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 6.41617E-04 2.19253E-04 (free atoms)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -2.98271342948980E-04 0.00000000000000E+00
0.00000000000000E+00 7.87213269723024E-05 0.00000000000000E+00
0.00000000000000E+00 -6.41617086476880E-04 0.00000000000000E+00
0.00000000000000E+00 -2.64624416555598E-04 0.00000000000000E+00
Kinetic energy of ions (ekin) [Ha]= 1.47667102030295E-02
Total energy (etotal) [Ha]= -3.34258985006033E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-6.07507E-03
Relative =-1.81764E-04
--- Iteration: ( 2/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 2, icycle: 1, }
solver: {iscf: 7, nstep: 100, nline: 6, wfoptalg: 0, }
tolerances: {toldff: 1.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -33.427010155056 -3.343E+01 3.018E-09 2.594E+00 1.191E-01 1.191E-01
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 -2.13E-06 0.00E+00
1 0.00000000000E+00 -4.09794084573E-01 0.00000000000E+00
2 0.00000000000E+00 4.99902498825E-03 0.00000000000E+00
3 0.00000000000E+00 8.22511794074E-03 0.00000000000E+00
4 0.00000000000E+00 6.04423475023E-01 0.00000000000E+00
5 0.00000000000E+00 -5.60509054049E-02 0.00000000000E+00
6 0.00000000000E+00 1.52230483480E-02 0.00000000000E+00
7 0.00000000000E+00 -1.19149815038E-01 0.00000000000E+00
8 0.00000000000E+00 -4.78758612847E-02 0.00000000000E+00
prteigrs : about to open file t40o_TIM2_EIG
Fermi (or HOMO) energy (hartree) = 0.54519 Average Vxc (hartree)= -0.41023
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.18294 -0.14765 -0.12770 -0.09423 -0.05694 0.01491 0.03676 0.13038
0.19257 0.31215 0.38270 0.48109 0.48109 0.53281 0.53281 0.53295
0.54813 0.55625 0.55625 0.58268
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99994
1.99970 1.99412 1.96617 1.66478 1.66478 1.15359 1.15359 1.15179
0.96333 0.86266 0.86266 0.56290
ETOT 2 -33.424272461193 2.738E-03 2.506E-09 7.936E+00 7.712E-03 1.114E-01
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 5.26E-07 0.00E+00
1 0.00000000000E+00 -4.05452451305E-01 0.00000000000E+00
2 0.00000000000E+00 1.70080726424E-03 0.00000000000E+00
3 0.00000000000E+00 1.00346757959E-02 0.00000000000E+00
4 0.00000000000E+00 6.01367518727E-01 0.00000000000E+00
5 0.00000000000E+00 -5.01830744324E-02 0.00000000000E+00
6 0.00000000000E+00 7.61240111713E-03 0.00000000000E+00
7 0.00000000000E+00 -1.11437676358E-01 0.00000000000E+00
8 0.00000000000E+00 -5.36422008085E-02 0.00000000000E+00
prteigrs : about to open file t40o_TIM2_EIG
Fermi (or HOMO) energy (hartree) = 0.54509 Average Vxc (hartree)= -0.41020
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.18416 -0.14667 -0.12831 -0.09388 -0.05689 0.01502 0.03648 0.13040
0.19272 0.31223 0.38292 0.47974 0.47974 0.53262 0.53262 0.53295
0.54797 0.55670 0.55670 0.58304
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99994
1.99970 1.99409 1.96589 1.67331 1.67331 1.15462 1.15462 1.15056
0.96396 0.85588 0.85588 0.55824
ETOT 3 -33.428278751838 -4.006E-03 2.805E-06 2.072E-01 4.919E-03 1.158E-01
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 -1.74E-06 0.00E+00
1 0.00000000000E+00 -4.09506055606E-01 0.00000000000E+00
2 0.00000000000E+00 4.00398672279E-03 0.00000000000E+00
3 0.00000000000E+00 8.90796919005E-03 0.00000000000E+00
4 0.00000000000E+00 6.03088116463E-01 0.00000000000E+00
5 0.00000000000E+00 -5.41575601234E-02 0.00000000000E+00
6 0.00000000000E+00 1.25309878400E-02 0.00000000000E+00
7 0.00000000000E+00 -1.15777996225E-01 0.00000000000E+00
8 0.00000000000E+00 -4.90894482617E-02 0.00000000000E+00
prteigrs : about to open file t40o_TIM2_EIG
Fermi (or HOMO) energy (hartree) = 0.54518 Average Vxc (hartree)= -0.41021
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.18348 -0.14740 -0.12771 -0.09394 -0.05701 0.01506 0.03662 0.13044
0.19267 0.31224 0.38277 0.48053 0.48053 0.53258 0.53258 0.53295
0.54808 0.55662 0.55662 0.58300
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99994
1.99970 1.99410 1.96609 1.66851 1.66851 1.15621 1.15621 1.15161
0.96376 0.85791 0.85791 0.55954
ETOT 4 -33.428368935181 -9.018E-05 4.425E-08 4.358E-03 6.237E-04 1.158E-01
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 9.47E-07 0.00E+00
1 0.00000000000E+00 -4.09265753040E-01 0.00000000000E+00
2 0.00000000000E+00 4.42700240958E-03 0.00000000000E+00
3 0.00000000000E+00 8.77633531404E-03 0.00000000000E+00
4 0.00000000000E+00 6.03230012679E-01 0.00000000000E+00
5 0.00000000000E+00 -5.38706701669E-02 0.00000000000E+00
6 0.00000000000E+00 1.22411267468E-02 0.00000000000E+00
7 0.00000000000E+00 -1.15824925428E-01 0.00000000000E+00
8 0.00000000000E+00 -4.97131285145E-02 0.00000000000E+00
prteigrs : about to open file t40o_TIM2_EIG
Fermi (or HOMO) energy (hartree) = 0.54519 Average Vxc (hartree)= -0.41022
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.18339 -0.14730 -0.12785 -0.09398 -0.05700 0.01501 0.03663 0.13041
0.19261 0.31219 0.38279 0.48061 0.48061 0.53272 0.53272 0.53295
0.54808 0.55651 0.55651 0.58292
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99994
1.99970 1.99411 1.96609 1.66808 1.66808 1.15461 1.15461 1.15171
0.96383 0.85941 0.85941 0.56043
ETOT 5 -33.428370547122 -1.612E-06 3.003E-09 6.630E-04 9.389E-05 1.159E-01
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 -1.55E-06 0.00E+00
1 0.00000000000E+00 -4.08864126740E-01 0.00000000000E+00
2 0.00000000000E+00 4.07525986522E-03 0.00000000000E+00
3 0.00000000000E+00 8.76506015057E-03 0.00000000000E+00
4 0.00000000000E+00 6.03228623162E-01 0.00000000000E+00
5 0.00000000000E+00 -5.39256082287E-02 0.00000000000E+00
6 0.00000000000E+00 1.23164118043E-02 0.00000000000E+00
7 0.00000000000E+00 -1.15918820023E-01 0.00000000000E+00
8 0.00000000000E+00 -4.96767999902E-02 0.00000000000E+00
prteigrs : about to open file t40o_TIM2_EIG
Fermi (or HOMO) energy (hartree) = 0.54518 Average Vxc (hartree)= -0.41022
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.18343 -0.14730 -0.12784 -0.09400 -0.05700 0.01501 0.03661 0.13041
0.19262 0.31220 0.38278 0.48056 0.48056 0.53270 0.53270 0.53295
0.54807 0.55651 0.55651 0.58293
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99994
1.99970 1.99411 1.96608 1.66830 1.66830 1.15470 1.15470 1.15164
0.96385 0.85921 0.85921 0.56028
ETOT 6 -33.428370947688 -4.006E-07 4.862E-10 2.970E-05 4.987E-05 1.159E-01
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 -9.51E-07 0.00E+00
1 0.00000000000E+00 -4.09001940410E-01 0.00000000000E+00
2 0.00000000000E+00 4.14968254265E-03 0.00000000000E+00
3 0.00000000000E+00 8.83995423998E-03 0.00000000000E+00
4 0.00000000000E+00 6.03181958652E-01 0.00000000000E+00
5 0.00000000000E+00 -5.39093636474E-02 0.00000000000E+00
6 0.00000000000E+00 1.22841213130E-02 0.00000000000E+00
7 0.00000000000E+00 -1.15868948825E-01 0.00000000000E+00
8 0.00000000000E+00 -4.96754638647E-02 0.00000000000E+00
prteigrs : about to open file t40o_TIM2_EIG
Fermi (or HOMO) energy (hartree) = 0.54518 Average Vxc (hartree)= -0.41022
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.18342 -0.14730 -0.12784 -0.09400 -0.05700 0.01502 0.03662 0.13041
0.19261 0.31219 0.38278 0.48058 0.48058 0.53270 0.53270 0.53295
0.54807 0.55652 0.55652 0.58292
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99994
1.99970 1.99411 1.96608 1.66823 1.66823 1.15474 1.15474 1.15164
0.96386 0.85920 0.85920 0.56034
ETOT 7 -33.428370945489 2.200E-09 3.811E-11 4.173E-05 1.805E-05 1.159E-01
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 -1.10E-06 0.00E+00
1 0.00000000000E+00 -4.09012852316E-01 0.00000000000E+00
2 0.00000000000E+00 4.17960412628E-03 0.00000000000E+00
3 0.00000000000E+00 8.77821444852E-03 0.00000000000E+00
4 0.00000000000E+00 6.03218633757E-01 0.00000000000E+00
5 0.00000000000E+00 -5.38913104583E-02 0.00000000000E+00
6 0.00000000000E+00 1.22758467568E-02 0.00000000000E+00
7 0.00000000000E+00 -1.15857646765E-01 0.00000000000E+00
8 0.00000000000E+00 -4.96904895495E-02 0.00000000000E+00
prteigrs : about to open file t40o_TIM2_EIG
Fermi (or HOMO) energy (hartree) = 0.54518 Average Vxc (hartree)= -0.41022
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.18342 -0.14730 -0.12784 -0.09399 -0.05700 0.01502 0.03661 0.13041
0.19261 0.31219 0.38278 0.48058 0.48058 0.53270 0.53270 0.53295
0.54807 0.55652 0.55652 0.58292
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99994
1.99970 1.99411 1.96608 1.66823 1.66823 1.15471 1.15471 1.15165
0.96386 0.85922 0.85922 0.56034
ETOT 8 -33.428370965909 -2.042E-08 1.325E-11 7.897E-07 3.903E-06 1.159E-01
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 -1.01E-06 0.00E+00
1 0.00000000000E+00 -4.09010199017E-01 0.00000000000E+00
2 0.00000000000E+00 4.17621749428E-03 0.00000000000E+00
3 0.00000000000E+00 8.80765380646E-03 0.00000000000E+00
4 0.00000000000E+00 6.03194805748E-01 0.00000000000E+00
5 0.00000000000E+00 -5.38952130725E-02 0.00000000000E+00
6 0.00000000000E+00 1.22761841356E-02 0.00000000000E+00
7 0.00000000000E+00 -1.15860423151E-01 0.00000000000E+00
8 0.00000000000E+00 -4.96890259434E-02 0.00000000000E+00
prteigrs : about to open file t40o_TIM2_EIG
Fermi (or HOMO) energy (hartree) = 0.54518 Average Vxc (hartree)= -0.41022
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.18342 -0.14730 -0.12784 -0.09399 -0.05700 0.01502 0.03661 0.13041
0.19261 0.31219 0.38278 0.48058 0.48058 0.53270 0.53270 0.53295
0.54807 0.55652 0.55652 0.58292
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99994
1.99970 1.99411 1.96608 1.66824 1.66824 1.15472 1.15472 1.15165
0.96387 0.85921 0.85921 0.56033
ETOT 9 -33.428370966472 -5.631E-10 1.559E-12 2.065E-07 1.298E-06 1.159E-01
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 -1.02E-06 0.00E+00
1 0.00000000000E+00 -4.09008796821E-01 0.00000000000E+00
2 0.00000000000E+00 4.16928876999E-03 0.00000000000E+00
3 0.00000000000E+00 8.80931818402E-03 0.00000000000E+00
4 0.00000000000E+00 6.03196287695E-01 0.00000000000E+00
5 0.00000000000E+00 -5.38949212031E-02 0.00000000000E+00
6 0.00000000000E+00 1.22760761681E-02 0.00000000000E+00
7 0.00000000000E+00 -1.15859125082E-01 0.00000000000E+00
8 0.00000000000E+00 -4.96881277108E-02 0.00000000000E+00
prteigrs : about to open file t40o_TIM2_EIG
Fermi (or HOMO) energy (hartree) = 0.54518 Average Vxc (hartree)= -0.41022
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.18342 -0.14730 -0.12784 -0.09399 -0.05700 0.01502 0.03661 0.13041
0.19261 0.31219 0.38278 0.48058 0.48058 0.53270 0.53270 0.53295
0.54807 0.55652 0.55652 0.58292
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99994
1.99970 1.99411 1.96608 1.66823 1.66823 1.15473 1.15473 1.15165
0.96387 0.85921 0.85921 0.56033
At SCF step 9, forces are converged :
for the second time, max diff in force= 1.298E-06 < toldff= 1.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.52248309E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.41918519E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.52248309E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 30.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 30.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.5000000E+02
convergence: {deltae: -5.631E-10, res2: 2.065E-07, residm: 1.559E-12, diffor: 1.298E-06, }
etotal : -3.34283710E+01
entropy : 0.00000000E+00
fermie : 5.45179226E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.52248309E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -1.41918519E-02, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.52248309E-03, ]
pressure_GPa: 1.0932E+02
xred :
- [ 0.0000E+00, 3.3333E-01, 0.0000E+00, Si]
- [ 0.0000E+00, 4.3333E-01, 0.0000E+00, Si]
- [ 0.0000E+00, 5.3333E-01, 0.0000E+00, Si]
- [ 0.0000E+00, 6.3333E-01, 0.0000E+00, Si]
- [ 0.0000E+00, -2.0249E-01, 0.0000E+00, Si]
- [ 0.0000E+00, -6.5529E-02, 0.0000E+00, Si]
- [ 0.0000E+00, 2.1137E-01, 0.0000E+00, Si]
- [ 0.0000E+00, 8.1668E-02, 0.0000E+00, Si]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -4.09008797E-01, -0.00000000E+00, ]
- [ -0.00000000E+00, 4.16928877E-03, -0.00000000E+00, ]
- [ -0.00000000E+00, 8.80931818E-03, -0.00000000E+00, ]
- [ -0.00000000E+00, 6.03196288E-01, -0.00000000E+00, ]
- [ -0.00000000E+00, -5.38949212E-02, -0.00000000E+00, ]
- [ -0.00000000E+00, 1.22760762E-02, -0.00000000E+00, ]
- [ -0.00000000E+00, -1.15859125E-01, -0.00000000E+00, ]
- [ -0.00000000E+00, -4.96881277E-02, -0.00000000E+00, ]
force_length_stats: {min: 4.16928877E-03, max: 6.03196288E-01, mean: 1.57112743E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.51660087
2 2.00000 2.77733501
3 2.00000 2.62155563
4 2.00000 2.04640203
5 2.00000 1.70520971
6 2.00000 1.80270903
7 2.00000 2.05771352
8 2.00000 1.81976806
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 1.00000000000000E+01 0.00000000000000E+00
0.00000000000000E+00 1.30000000000000E+01 0.00000000000000E+00
0.00000000000000E+00 1.60000000000000E+01 0.00000000000000E+00
0.00000000000000E+00 1.90000000000000E+01 0.00000000000000E+00
0.00000000000000E+00 -6.07475724972274E+00 0.00000000000000E+00
0.00000000000000E+00 -1.96587671788920E+00 0.00000000000000E+00
0.00000000000000E+00 6.34117111961193E+00 0.00000000000000E+00
0.00000000000000E+00 2.45005165144546E+00 0.00000000000000E+00
Reduced coordinates (xred)
0.00000000000000E+00 3.33333333333333E-01 0.00000000000000E+00
0.00000000000000E+00 4.33333333333333E-01 0.00000000000000E+00
0.00000000000000E+00 5.33333333333333E-01 0.00000000000000E+00
0.00000000000000E+00 6.33333333333333E-01 0.00000000000000E+00
0.00000000000000E+00 -2.02491908324091E-01 0.00000000000000E+00
0.00000000000000E+00 -6.55292239296401E-02 0.00000000000000E+00
0.00000000000000E+00 2.11372370653731E-01 0.00000000000000E+00
0.00000000000000E+00 8.16683883815154E-02 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.15859E-01 3.97362E-02 (free atoms)
-0.00000000000000E+00 -4.09008796820717E-01 -0.00000000000000E+00
-0.00000000000000E+00 4.16928876998696E-03 -0.00000000000000E+00
-0.00000000000000E+00 8.80931818402178E-03 -0.00000000000000E+00
-0.00000000000000E+00 6.03196287694555E-01 -0.00000000000000E+00
-0.00000000000000E+00 -5.38949212031303E-02 -0.00000000000000E+00
-0.00000000000000E+00 1.22760761681472E-02 -0.00000000000000E+00
-0.00000000000000E+00 -1.15859125082071E-01 -0.00000000000000E+00
-0.00000000000000E+00 -4.96881277107934E-02 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 1.22702639046215E+01 0.00000000000000E+00
-0.00000000000000E+00 -1.25078663099609E-01 -0.00000000000000E+00
-0.00000000000000E+00 -2.64279545520653E-01 -0.00000000000000E+00
-0.00000000000000E+00 -1.80958886308367E+01 -0.00000000000000E+00
0.00000000000000E+00 1.61684763609391E+00 0.00000000000000E+00
-0.00000000000000E+00 -3.68282285044417E-01 -0.00000000000000E+00
0.00000000000000E+00 3.47577375246213E+00 0.00000000000000E+00
0.00000000000000E+00 1.49064383132380E+00 0.00000000000000E+00
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 7.63061E-04 2.57825E-04 (free atoms)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -3.58186252695411E-04 0.00000000000000E+00
0.00000000000000E+00 1.51618098666859E-04 0.00000000000000E+00
0.00000000000000E+00 -7.63061471694712E-04 0.00000000000000E+00
0.00000000000000E+00 -2.53257120332442E-04 0.00000000000000E+00
Kinetic energy of ions (ekin) [Ha]= 2.04194954877755E-02
Total energy (etotal) [Ha]= -3.34283709664716E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-2.47247E-03
Relative =-7.39658E-05
--- Iteration: ( 3/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 3, icycle: 1, }
solver: {iscf: 7, nstep: 100, nline: 6, wfoptalg: 0, }
tolerances: {toldff: 1.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -33.134276701644 -3.313E+01 2.285E-07 6.005E+02 6.450E-02 6.450E-02
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 6.62E-05 0.00E+00
1 0.00000000000E+00 -5.15389591813E-01 0.00000000000E+00
2 0.00000000000E+00 9.12668918470E-03 0.00000000000E+00
3 0.00000000000E+00 -5.64276914617E-04 0.00000000000E+00
4 0.00000000000E+00 6.06566608244E-01 0.00000000000E+00
5 0.00000000000E+00 -2.93846674577E-02 0.00000000000E+00
6 0.00000000000E+00 1.46260935191E-02 0.00000000000E+00
7 0.00000000000E+00 -6.44958078698E-02 0.00000000000E+00
8 0.00000000000E+00 -2.04850468929E-02 0.00000000000E+00
prteigrs : about to open file t40o_TIM3_EIG
Fermi (or HOMO) energy (hartree) = 0.54514 Average Vxc (hartree)= -0.41033
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.17437 -0.15831 -0.12151 -0.09235 -0.05548 0.01111 0.03955 0.12961
0.19296 0.31690 0.37426 0.48975 0.48975 0.52604 0.52975 0.52975
0.55276 0.55444 0.55444 0.58420
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99994
1.99970 1.99337 1.97248 1.59956 1.59956 1.23436 1.19009 1.19008
0.90507 0.88431 0.88431 0.54719
ETOT 2 -32.640350746363 4.939E-01 6.480E-07 1.600E+03 1.373E-01 1.188E-01
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 -1.07E-04 0.00E+00
1 0.00000000000E+00 -4.48512949025E-01 0.00000000000E+00
2 0.00000000000E+00 -7.55714558811E-02 0.00000000000E+00
3 0.00000000000E+00 2.55134514531E-02 0.00000000000E+00
4 0.00000000000E+00 5.59775804932E-01 0.00000000000E+00
5 0.00000000000E+00 8.81720393473E-02 0.00000000000E+00
6 0.00000000000E+00 -1.03435191752E-01 0.00000000000E+00
7 0.00000000000E+00 7.28327660121E-02 0.00000000000E+00
8 0.00000000000E+00 -1.18774465087E-01 0.00000000000E+00
prteigrs : about to open file t40o_TIM3_EIG
Fermi (or HOMO) energy (hartree) = 0.54455 Average Vxc (hartree)= -0.40988
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.19315 -0.14027 -0.13040 -0.08445 -0.05719 0.01121 0.03771 0.12970
0.19481 0.31944 0.37655 0.46945 0.46945 0.53059 0.53059 0.53096
0.54745 0.55867 0.55868 0.59525
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99994
1.99968 1.99283 1.97046 1.73466 1.73466 1.17283 1.17283 1.16832
0.96379 0.82530 0.82529 0.43942
ETOT 3 -33.448202271094 -8.079E-01 6.750E-04 1.407E+01 9.459E-02 4.951E-02
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 6.56E-05 0.00E+00
1 0.00000000000E+00 -4.90392681296E-01 0.00000000000E+00
2 0.00000000000E+00 7.74467936663E-03 0.00000000000E+00
3 0.00000000000E+00 3.30684229636E-03 0.00000000000E+00
4 0.00000000000E+00 5.91196021769E-01 0.00000000000E+00
5 0.00000000000E+00 -6.42209802264E-03 0.00000000000E+00
6 0.00000000000E+00 -3.74059955190E-02 0.00000000000E+00
7 0.00000000000E+00 -1.85214355490E-02 0.00000000000E+00
8 0.00000000000E+00 -4.95053330453E-02 0.00000000000E+00
prteigrs : about to open file t40o_TIM3_EIG
Fermi (or HOMO) energy (hartree) = 0.54712 Average Vxc (hartree)= -0.41035
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.17982 -0.14523 -0.12465 -0.08941 -0.05713 0.01200 0.03778 0.12987
0.19430 0.31812 0.37536 0.48353 0.48353 0.52941 0.53746 0.53761
0.55091 0.55653 0.55655 0.58718
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99994
1.99970 1.99349 1.97306 1.66117 1.66116 1.21781 1.12012 1.11823
0.95262 0.88286 0.88258 0.53727
ETOT 4 -33.454322963589 -6.121E-03 1.126E-05 2.736E+00 5.349E-03 5.485E-02
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 1.09E-06 0.00E+00
1 0.00000000000E+00 -4.75392762941E-01 0.00000000000E+00
2 0.00000000000E+00 -2.01909123012E-03 0.00000000000E+00
3 0.00000000000E+00 1.06188677553E-02 0.00000000000E+00
4 0.00000000000E+00 5.85244057159E-01 0.00000000000E+00
5 0.00000000000E+00 -4.37131550109E-03 0.00000000000E+00
6 0.00000000000E+00 -4.03739972886E-02 0.00000000000E+00
7 0.00000000000E+00 -1.88515380833E-02 0.00000000000E+00
8 0.00000000000E+00 -5.48542198708E-02 0.00000000000E+00
prteigrs : about to open file t40o_TIM3_EIG
Fermi (or HOMO) energy (hartree) = 0.54662 Average Vxc (hartree)= -0.41033
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.18027 -0.14452 -0.12588 -0.09069 -0.05715 0.01141 0.03759 0.12930
0.19348 0.31767 0.37513 0.48286 0.48286 0.52886 0.53808 0.53808
0.55062 0.55523 0.55523 0.58615
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99994
1.99971 1.99349 1.97289 1.66235 1.66235 1.21846 1.10634 1.10634
0.95002 0.89281 0.89281 0.54251
ETOT 5 -33.455643691742 -1.321E-03 1.000E-06 6.866E-02 1.304E-03 5.383E-02
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 -1.98E-06 0.00E+00
1 0.00000000000E+00 -4.77949506649E-01 0.00000000000E+00
2 0.00000000000E+00 7.02627403871E-04 0.00000000000E+00
3 0.00000000000E+00 6.23335642884E-03 0.00000000000E+00
4 0.00000000000E+00 5.89007092318E-01 0.00000000000E+00
5 0.00000000000E+00 -5.16394599332E-03 0.00000000000E+00
6 0.00000000000E+00 -3.90703914769E-02 0.00000000000E+00
7 0.00000000000E+00 -1.99263932742E-02 0.00000000000E+00
8 0.00000000000E+00 -5.38328387577E-02 0.00000000000E+00
prteigrs : about to open file t40o_TIM3_EIG
Fermi (or HOMO) energy (hartree) = 0.54669 Average Vxc (hartree)= -0.41035
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.17968 -0.14481 -0.12585 -0.09092 -0.05703 0.01143 0.03760 0.12926
0.19348 0.31761 0.37509 0.48351 0.48351 0.52879 0.53833 0.53833
0.55079 0.55505 0.55505 0.58559
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99994
1.99971 1.99351 1.97296 1.65827 1.65827 1.22005 1.10401 1.10401
0.94878 0.89589 0.89589 0.54872
ETOT 6 -33.455692382012 -4.869E-05 2.074E-07 5.154E-02 1.320E-03 5.273E-02
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 3.18E-06 0.00E+00
1 0.00000000000E+00 -4.77912021022E-01 0.00000000000E+00
2 0.00000000000E+00 5.76365084818E-04 0.00000000000E+00
3 0.00000000000E+00 8.42881679691E-03 0.00000000000E+00
4 0.00000000000E+00 5.87278764777E-01 0.00000000000E+00
5 0.00000000000E+00 -6.45432341076E-03 0.00000000000E+00
6 0.00000000000E+00 -3.79393836954E-02 0.00000000000E+00
7 0.00000000000E+00 -2.12465791231E-02 0.00000000000E+00
8 0.00000000000E+00 -5.27316394077E-02 0.00000000000E+00
prteigrs : about to open file t40o_TIM3_EIG
Fermi (or HOMO) energy (hartree) = 0.54659 Average Vxc (hartree)= -0.41035
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.17975 -0.14505 -0.12576 -0.09108 -0.05692 0.01141 0.03760 0.12926
0.19343 0.31756 0.37510 0.48341 0.48341 0.52879 0.53814 0.53814
0.55071 0.55497 0.55497 0.58556
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99994
1.99971 1.99350 1.97289 1.65826 1.65826 1.21892 1.10524 1.10524
0.94859 0.89570 0.89570 0.54807
ETOT 7 -33.455714072416 -2.169E-05 3.384E-08 1.666E-02 2.560E-04 5.294E-02
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 -6.82E-07 0.00E+00
1 0.00000000000E+00 -4.77738992825E-01 0.00000000000E+00
2 0.00000000000E+00 3.43023672685E-04 0.00000000000E+00
3 0.00000000000E+00 7.37850258607E-03 0.00000000000E+00
4 0.00000000000E+00 5.88288493220E-01 0.00000000000E+00
5 0.00000000000E+00 -6.19830130778E-03 0.00000000000E+00
6 0.00000000000E+00 -3.78568213870E-02 0.00000000000E+00
7 0.00000000000E+00 -2.12786919402E-02 0.00000000000E+00
8 0.00000000000E+00 -5.29372120194E-02 0.00000000000E+00
prteigrs : about to open file t40o_TIM3_EIG
Fermi (or HOMO) energy (hartree) = 0.54661 Average Vxc (hartree)= -0.41035
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.17966 -0.14503 -0.12579 -0.09108 -0.05691 0.01143 0.03759 0.12925
0.19344 0.31757 0.37510 0.48352 0.48352 0.52877 0.53822 0.53822
0.55076 0.55492 0.55492 0.58551
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99994
1.99971 1.99350 1.97290 1.65764 1.65764 1.21941 1.10456 1.10456
0.94824 0.89654 0.89654 0.54882
ETOT 8 -33.455720086946 -6.015E-06 3.523E-09 2.817E-03 1.127E-04 5.297E-02
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 2.94E-07 0.00E+00
1 0.00000000000E+00 -4.77955652969E-01 0.00000000000E+00
2 0.00000000000E+00 6.48480247905E-04 0.00000000000E+00
3 0.00000000000E+00 7.42306744305E-03 0.00000000000E+00
4 0.00000000000E+00 5.88173279426E-01 0.00000000000E+00
5 0.00000000000E+00 -6.17535218845E-03 0.00000000000E+00
6 0.00000000000E+00 -3.79695340235E-02 0.00000000000E+00
7 0.00000000000E+00 -2.11750530505E-02 0.00000000000E+00
8 0.00000000000E+00 -5.29692348856E-02 0.00000000000E+00
prteigrs : about to open file t40o_TIM3_EIG
Fermi (or HOMO) energy (hartree) = 0.54662 Average Vxc (hartree)= -0.41035
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.17966 -0.14501 -0.12580 -0.09109 -0.05691 0.01142 0.03759 0.12925
0.19343 0.31756 0.37510 0.48351 0.48351 0.52877 0.53822 0.53822
0.55075 0.55493 0.55493 0.58549
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99994
1.99971 1.99350 1.97290 1.65771 1.65771 1.21941 1.10451 1.10451
0.94832 0.89641 0.89641 0.54897
ETOT 9 -33.455721226357 -1.139E-06 4.876E-10 2.572E-04 2.076E-05 5.296E-02
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 -1.38E-07 0.00E+00
1 0.00000000000E+00 -4.77838828992E-01 0.00000000000E+00
2 0.00000000000E+00 5.25037414297E-04 0.00000000000E+00
3 0.00000000000E+00 7.43563514010E-03 0.00000000000E+00
4 0.00000000000E+00 5.88154308882E-01 0.00000000000E+00
5 0.00000000000E+00 -6.17612222127E-03 0.00000000000E+00
6 0.00000000000E+00 -3.79837781946E-02 0.00000000000E+00
7 0.00000000000E+00 -2.11542980276E-02 0.00000000000E+00
8 0.00000000000E+00 -5.29619540009E-02 0.00000000000E+00
prteigrs : about to open file t40o_TIM3_EIG
Fermi (or HOMO) energy (hartree) = 0.54661 Average Vxc (hartree)= -0.41035
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.17968 -0.14501 -0.12580 -0.09109 -0.05691 0.01143 0.03758 0.12925
0.19343 0.31756 0.37510 0.48350 0.48350 0.52877 0.53822 0.53822
0.55075 0.55494 0.55494 0.58551
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99994
1.99971 1.99350 1.97290 1.65782 1.65782 1.21936 1.10457 1.10457
0.94836 0.89630 0.89630 0.54885
ETOT 10 -33.455721350422 -1.241E-07 1.369E-10 7.431E-06 1.901E-05 5.298E-02
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 6.40E-08 0.00E+00
1 0.00000000000E+00 -4.77823601394E-01 0.00000000000E+00
2 0.00000000000E+00 5.04166066851E-04 0.00000000000E+00
3 0.00000000000E+00 7.50757933351E-03 0.00000000000E+00
4 0.00000000000E+00 5.88095168847E-01 0.00000000000E+00
5 0.00000000000E+00 -6.16068743204E-03 0.00000000000E+00
6 0.00000000000E+00 -3.80006213163E-02 0.00000000000E+00
7 0.00000000000E+00 -2.11410351101E-02 0.00000000000E+00
8 0.00000000000E+00 -5.29809689944E-02 0.00000000000E+00
prteigrs : about to open file t40o_TIM3_EIG
Fermi (or HOMO) energy (hartree) = 0.54661 Average Vxc (hartree)= -0.41035
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.17968 -0.14500 -0.12580 -0.09108 -0.05691 0.01143 0.03758 0.12925
0.19343 0.31756 0.37510 0.48349 0.48349 0.52878 0.53822 0.53822
0.55075 0.55494 0.55494 0.58551
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99994
1.99971 1.99350 1.97290 1.65785 1.65785 1.21935 1.10459 1.10459
0.94837 0.89627 0.89627 0.54879
ETOT 11 -33.455721354571 -4.149E-09 3.828E-12 1.977E-07 2.956E-06 5.298E-02
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 5.32E-08 0.00E+00
1 0.00000000000E+00 -4.77833536498E-01 0.00000000000E+00
2 0.00000000000E+00 5.19478547777E-04 0.00000000000E+00
3 0.00000000000E+00 7.49564895806E-03 0.00000000000E+00
4 0.00000000000E+00 5.88101071135E-01 0.00000000000E+00
5 0.00000000000E+00 -6.16237359843E-03 0.00000000000E+00
6 0.00000000000E+00 -3.79976656753E-02 0.00000000000E+00
7 0.00000000000E+00 -2.11436653965E-02 0.00000000000E+00
8 0.00000000000E+00 -5.29789574734E-02 0.00000000000E+00
prteigrs : about to open file t40o_TIM3_EIG
Fermi (or HOMO) energy (hartree) = 0.54661 Average Vxc (hartree)= -0.41035
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.17968 -0.14500 -0.12580 -0.09108 -0.05691 0.01143 0.03758 0.12925
0.19343 0.31756 0.37510 0.48349 0.48349 0.52878 0.53822 0.53822
0.55075 0.55494 0.55494 0.58551
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99994
1.99971 1.99350 1.97290 1.65785 1.65785 1.21936 1.10459 1.10459
0.94837 0.89628 0.89628 0.54880
ETOT 12 -33.455721354696 -1.257E-10 3.679E-13 3.248E-08 1.455E-07 5.298E-02
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 5.67E-08 0.00E+00
1 0.00000000000E+00 -4.77834144882E-01 0.00000000000E+00
2 0.00000000000E+00 5.17131077253E-04 0.00000000000E+00
3 0.00000000000E+00 7.49926752601E-03 0.00000000000E+00
4 0.00000000000E+00 5.88100128064E-01 0.00000000000E+00
5 0.00000000000E+00 -6.16237107379E-03 0.00000000000E+00
6 0.00000000000E+00 -3.79976709650E-02 0.00000000000E+00
7 0.00000000000E+00 -2.11435199277E-02 0.00000000000E+00
8 0.00000000000E+00 -5.29788198190E-02 0.00000000000E+00
prteigrs : about to open file t40o_TIM3_EIG
Fermi (or HOMO) energy (hartree) = 0.54661 Average Vxc (hartree)= -0.41035
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.17968 -0.14500 -0.12580 -0.09108 -0.05691 0.01143 0.03758 0.12925
0.19343 0.31756 0.37510 0.48349 0.48349 0.52878 0.53822 0.53822
0.55075 0.55494 0.55494 0.58551
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99994
1.99971 1.99350 1.97290 1.65784 1.65784 1.21936 1.10459 1.10459
0.94837 0.89628 0.89628 0.54880
At SCF step 12, forces are converged :
for the second time, max diff in force= 1.455E-07 < toldff= 1.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.57056631E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.41435562E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.57056631E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 30.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 30.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.5000000E+02
convergence: {deltae: -1.257E-10, res2: 3.248E-08, residm: 3.679E-13, diffor: 1.455E-07, }
etotal : -3.34557214E+01
entropy : 0.00000000E+00
fermie : 5.46614167E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.57056631E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -1.41435562E-02, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.57056631E-03, ]
pressure_GPa: 1.0790E+02
xred :
- [ 0.0000E+00, 3.3333E-01, 0.0000E+00, Si]
- [ 0.0000E+00, 4.3333E-01, 0.0000E+00, Si]
- [ 0.0000E+00, 5.3333E-01, 0.0000E+00, Si]
- [ 0.0000E+00, 6.3333E-01, 0.0000E+00, Si]
- [ 0.0000E+00, -2.0676E-01, 0.0000E+00, Si]
- [ 0.0000E+00, -6.4352E-02, 0.0000E+00, Si]
- [ 0.0000E+00, 2.0223E-01, 0.0000E+00, Si]
- [ 0.0000E+00, 7.7965E-02, 0.0000E+00, Si]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -4.77834145E-01, -0.00000000E+00, ]
- [ -0.00000000E+00, 5.17131077E-04, -0.00000000E+00, ]
- [ -0.00000000E+00, 7.49926753E-03, -0.00000000E+00, ]
- [ -0.00000000E+00, 5.88100128E-01, -0.00000000E+00, ]
- [ -0.00000000E+00, -6.16237107E-03, -0.00000000E+00, ]
- [ -0.00000000E+00, -3.79976710E-02, -0.00000000E+00, ]
- [ -0.00000000E+00, -2.11435199E-02, -0.00000000E+00, ]
- [ -0.00000000E+00, -5.29788198E-02, -0.00000000E+00, ]
force_length_stats: {min: 5.17131077E-04, max: 5.88100128E-01, mean: 1.49029132E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.41961399
2 2.00000 2.79035127
3 2.00000 2.61792823
4 2.00000 2.06093904
5 2.00000 1.68218069
6 2.00000 1.76283456
7 2.00000 1.89218059
8 2.00000 1.91871166
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 1.00000000000000E+01 0.00000000000000E+00
0.00000000000000E+00 1.30000000000000E+01 0.00000000000000E+00
0.00000000000000E+00 1.60000000000000E+01 0.00000000000000E+00
0.00000000000000E+00 1.90000000000000E+01 0.00000000000000E+00
0.00000000000000E+00 -6.20268971639579E+00 0.00000000000000E+00
0.00000000000000E+00 -1.93054709416836E+00 0.00000000000000E+00
0.00000000000000E+00 6.06681816136277E+00 0.00000000000000E+00
0.00000000000000E+00 2.33896078359019E+00 0.00000000000000E+00
Reduced coordinates (xred)
0.00000000000000E+00 3.33333333333333E-01 0.00000000000000E+00
0.00000000000000E+00 4.33333333333333E-01 0.00000000000000E+00
0.00000000000000E+00 5.33333333333333E-01 0.00000000000000E+00
0.00000000000000E+00 6.33333333333333E-01 0.00000000000000E+00
0.00000000000000E+00 -2.06756323879860E-01 0.00000000000000E+00
0.00000000000000E+00 -6.43515698056121E-02 0.00000000000000E+00
0.00000000000000E+00 2.02227272045426E-01 0.00000000000000E+00
0.00000000000000E+00 7.79653594530064E-02 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.29788E-02 1.98654E-02 (free atoms)
-0.00000000000000E+00 -4.77834144881541E-01 -0.00000000000000E+00
-0.00000000000000E+00 5.17131077253356E-04 -0.00000000000000E+00
-0.00000000000000E+00 7.49926752600558E-03 -0.00000000000000E+00
-0.00000000000000E+00 5.88100128063815E-01 -0.00000000000000E+00
-0.00000000000000E+00 -6.16237107379042E-03 -0.00000000000000E+00
-0.00000000000000E+00 -3.79976709650452E-02 -0.00000000000000E+00
-0.00000000000000E+00 -2.11435199277213E-02 -0.00000000000000E+00
-0.00000000000000E+00 -5.29788198189761E-02 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 1.43350243464462E+01 0.00000000000000E+00
-0.00000000000000E+00 -1.55139323176007E-02 -0.00000000000000E+00
-0.00000000000000E+00 -2.24978025780167E-01 -0.00000000000000E+00
-0.00000000000000E+00 -1.76430038419145E+01 -0.00000000000000E+00
0.00000000000000E+00 1.84871132213713E-01 0.00000000000000E+00
0.00000000000000E+00 1.13993012895136E+00 0.00000000000000E+00
0.00000000000000E+00 6.34305597831638E-01 0.00000000000000E+00
0.00000000000000E+00 1.58936459456928E+00 0.00000000000000E+00
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 7.63061E-04 2.57825E-04 (free atoms)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -3.58186252695411E-04 0.00000000000000E+00
0.00000000000000E+00 1.51618098666859E-04 0.00000000000000E+00
0.00000000000000E+00 -7.63061471694712E-04 0.00000000000000E+00
0.00000000000000E+00 -2.53257120332442E-04 0.00000000000000E+00
Kinetic energy of ions (ekin) [Ha]= 2.04194954877755E-02
Total energy (etotal) [Ha]= -3.34557213546965E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-2.73504E-02
Relative =-8.17844E-04
--- Iteration: ( 4/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 4, icycle: 1, }
solver: {iscf: 7, nstep: 100, nline: 6, wfoptalg: 0, }
tolerances: {toldff: 1.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -33.284319741801 -3.328E+01 6.804E-08 4.054E+02 3.089E-02 3.089E-02
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 3.93E-05 0.00E+00
1 0.00000000000E+00 -5.42665677696E-01 0.00000000000E+00
2 0.00000000000E+00 1.26128626242E-02 0.00000000000E+00
3 0.00000000000E+00 -4.28862392595E-03 0.00000000000E+00
4 0.00000000000E+00 6.06649498881E-01 0.00000000000E+00
5 0.00000000000E+00 -5.31486618106E-03 0.00000000000E+00
6 0.00000000000E+00 -3.08946258741E-02 0.00000000000E+00
7 0.00000000000E+00 -5.25940406733E-03 0.00000000000E+00
8 0.00000000000E+00 -3.08391637604E-02 0.00000000000E+00
prteigrs : about to open file t40o_TIM4_EIG
Fermi (or HOMO) energy (hartree) = 0.54696 Average Vxc (hartree)= -0.41054
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.17199 -0.15153 -0.12419 -0.09089 -0.05753 0.01190 0.03868 0.12891
0.19390 0.31674 0.37211 0.49133 0.49133 0.52594 0.53694 0.53694
0.55362 0.55362 0.55374 0.58341
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99994
1.99971 1.99369 1.97504 1.60141 1.60141 1.25691 1.12456 1.12456
0.91690 0.91690 0.91553 0.57346
ETOT 2 -33.028233844602 2.561E-01 2.677E-07 9.651E+02 7.772E-02 1.006E-01
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 -7.14E-05 0.00E+00
1 0.00000000000E+00 -4.75027991064E-01 0.00000000000E+00
2 0.00000000000E+00 -6.06316787329E-02 0.00000000000E+00
3 0.00000000000E+00 3.85962237574E-02 0.00000000000E+00
4 0.00000000000E+00 5.53336637661E-01 0.00000000000E+00
5 0.00000000000E+00 2.43027116332E-02 0.00000000000E+00
6 0.00000000000E+00 -1.00600602664E-01 0.00000000000E+00
7 0.00000000000E+00 7.24640068529E-02 0.00000000000E+00
8 0.00000000000E+00 -5.24393074439E-02 0.00000000000E+00
prteigrs : about to open file t40o_TIM4_EIG
Fermi (or HOMO) energy (hartree) = 0.54554 Average Vxc (hartree)= -0.40998
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.19141 -0.13944 -0.12648 -0.08844 -0.05642 0.01030 0.03834 0.12914
0.19592 0.31842 0.37363 0.47092 0.47092 0.53102 0.53267 0.53267
0.54696 0.56163 0.56164 0.59097
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99994
1.99968 1.99318 1.97317 1.73190 1.73190 1.17960 1.15952 1.15952
0.98230 0.80152 0.80152 0.48626
ETOT 3 -33.463745946617 -4.355E-01 2.144E-04 5.063E+00 6.213E-02 4.954E-02
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 5.11E-05 0.00E+00
1 0.00000000000E+00 -5.10240754762E-01 0.00000000000E+00
2 0.00000000000E+00 7.88648137124E-04 0.00000000000E+00
3 0.00000000000E+00 5.33003794481E-03 0.00000000000E+00
4 0.00000000000E+00 5.82521569639E-01 0.00000000000E+00
5 0.00000000000E+00 2.72016277692E-05 0.00000000000E+00
6 0.00000000000E+00 -4.95379754150E-02 0.00000000000E+00
7 0.00000000000E+00 1.03382249354E-02 0.00000000000E+00
8 0.00000000000E+00 -3.92269521074E-02 0.00000000000E+00
prteigrs : about to open file t40o_TIM4_EIG
Fermi (or HOMO) energy (hartree) = 0.54748 Average Vxc (hartree)= -0.41040
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.17804 -0.14391 -0.12499 -0.08963 -0.05681 0.01188 0.03834 0.12945
0.19518 0.31768 0.37304 0.48482 0.48482 0.52887 0.54058 0.54059
0.55166 0.55424 0.55425 0.58695
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99994
1.99970 1.99362 1.97479 1.65456 1.65456 1.22855 1.08604 1.08591
0.94784 0.91572 0.91560 0.54317
ETOT 4 -33.466191635070 -2.446E-03 2.834E-06 1.173E-01 4.646E-03 5.214E-02
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 2.57E-07 0.00E+00
1 0.00000000000E+00 -5.06314343049E-01 0.00000000000E+00
2 0.00000000000E+00 -2.44347267216E-03 0.00000000000E+00
3 0.00000000000E+00 7.36180423480E-03 0.00000000000E+00
4 0.00000000000E+00 5.81273908363E-01 0.00000000000E+00
5 0.00000000000E+00 3.93384244900E-03 0.00000000000E+00
6 0.00000000000E+00 -5.21408277655E-02 0.00000000000E+00
7 0.00000000000E+00 1.22018793270E-02 0.00000000000E+00
8 0.00000000000E+00 -4.38727908876E-02 0.00000000000E+00
prteigrs : about to open file t40o_TIM4_EIG
Fermi (or HOMO) energy (hartree) = 0.54713 Average Vxc (hartree)= -0.41040
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.17832 -0.14363 -0.12594 -0.09019 -0.05724 0.01142 0.03805 0.12898
0.19454 0.31735 0.37267 0.48448 0.48448 0.52832 0.54090 0.54090
0.55142 0.55337 0.55337 0.58630
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99994
1.99970 1.99362 1.97480 1.65446 1.65446 1.23089 1.07767 1.07767
0.94641 0.92216 0.92216 0.54605
ETOT 5 -33.466263763395 -7.213E-05 3.088E-07 8.524E-02 1.598E-03 5.108E-02
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 2.27E-06 0.00E+00
1 0.00000000000E+00 -5.06217837402E-01 0.00000000000E+00
2 0.00000000000E+00 -1.81127441092E-03 0.00000000000E+00
3 0.00000000000E+00 7.00122239312E-03 0.00000000000E+00
4 0.00000000000E+00 5.81068585449E-01 0.00000000000E+00
5 0.00000000000E+00 2.33546611255E-03 0.00000000000E+00
6 0.00000000000E+00 -5.10780521568E-02 0.00000000000E+00
7 0.00000000000E+00 1.10577041421E-02 0.00000000000E+00
8 0.00000000000E+00 -4.23558141272E-02 0.00000000000E+00
prteigrs : about to open file t40o_TIM4_EIG
Fermi (or HOMO) energy (hartree) = 0.54707 Average Vxc (hartree)= -0.41039
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.17845 -0.14382 -0.12579 -0.09028 -0.05716 0.01141 0.03804 0.12897
0.19455 0.31735 0.37267 0.48435 0.48435 0.52834 0.54079 0.54079
0.55135 0.55338 0.55338 0.58627
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99994
1.99970 1.99361 1.97477 1.65503 1.65503 1.22999 1.07834 1.07834
0.94666 0.92137 0.92137 0.54583
ETOT 6 -33.466299097477 -3.533E-05 3.209E-08 7.254E-03 3.531E-04 5.114E-02
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 -8.61E-07 0.00E+00
1 0.00000000000E+00 -5.06552691709E-01 0.00000000000E+00
2 0.00000000000E+00 -1.85781212203E-03 0.00000000000E+00
3 0.00000000000E+00 6.75183419912E-03 0.00000000000E+00
4 0.00000000000E+00 5.81621736307E-01 0.00000000000E+00
5 0.00000000000E+00 2.68853109987E-03 0.00000000000E+00
6 0.00000000000E+00 -5.11418794806E-02 0.00000000000E+00
7 0.00000000000E+00 1.11603461430E-02 0.00000000000E+00
8 0.00000000000E+00 -4.26700644375E-02 0.00000000000E+00
prteigrs : about to open file t40o_TIM4_EIG
Fermi (or HOMO) energy (hartree) = 0.54711 Average Vxc (hartree)= -0.41040
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.17828 -0.14381 -0.12583 -0.09030 -0.05716 0.01144 0.03803 0.12897
0.19453 0.31734 0.37267 0.48453 0.48453 0.52832 0.54087 0.54087
0.55141 0.55334 0.55334 0.58617
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99994
1.99970 1.99362 1.97479 1.65396 1.65396 1.23062 1.07783 1.07783
0.94627 0.92218 0.92218 0.54713
ETOT 7 -33.466302170696 -3.073E-06 3.728E-09 5.952E-04 5.557E-05 5.110E-02
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 1.13E-07 0.00E+00
1 0.00000000000E+00 -5.06544914267E-01 0.00000000000E+00
2 0.00000000000E+00 -1.81685060229E-03 0.00000000000E+00
3 0.00000000000E+00 7.01725452868E-03 0.00000000000E+00
4 0.00000000000E+00 5.81326794127E-01 0.00000000000E+00
5 0.00000000000E+00 2.66107354611E-03 0.00000000000E+00
6 0.00000000000E+00 -5.10959189547E-02 0.00000000000E+00
7 0.00000000000E+00 1.11047770614E-02 0.00000000000E+00
8 0.00000000000E+00 -4.26522154394E-02 0.00000000000E+00
prteigrs : about to open file t40o_TIM4_EIG
Fermi (or HOMO) energy (hartree) = 0.54709 Average Vxc (hartree)= -0.41040
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.17831 -0.14382 -0.12583 -0.09030 -0.05716 0.01143 0.03802 0.12896
0.19452 0.31733 0.37267 0.48449 0.48449 0.52832 0.54084 0.54084
0.55139 0.55334 0.55334 0.58620
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99994
1.99970 1.99362 1.97478 1.65416 1.65416 1.23050 1.07797 1.07797
0.94632 0.92208 0.92208 0.54672
ETOT 8 -33.466302462040 -2.913E-07 6.475E-10 2.710E-04 3.555E-05 5.112E-02
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 -2.85E-07 0.00E+00
1 0.00000000000E+00 -5.06470324853E-01 0.00000000000E+00
2 0.00000000000E+00 -1.87285703919E-03 0.00000000000E+00
3 0.00000000000E+00 6.86172327981E-03 0.00000000000E+00
4 0.00000000000E+00 5.81439506074E-01 0.00000000000E+00
5 0.00000000000E+00 2.67532363869E-03 0.00000000000E+00
6 0.00000000000E+00 -5.11193534217E-02 0.00000000000E+00
7 0.00000000000E+00 1.11403296911E-02 0.00000000000E+00
8 0.00000000000E+00 -4.26543473692E-02 0.00000000000E+00
prteigrs : about to open file t40o_TIM4_EIG
Fermi (or HOMO) energy (hartree) = 0.54710 Average Vxc (hartree)= -0.41040
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.17832 -0.14381 -0.12583 -0.09029 -0.05716 0.01144 0.03802 0.12896
0.19452 0.31733 0.37267 0.48449 0.48449 0.52832 0.54085 0.54085
0.55139 0.55335 0.55335 0.58620
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99994
1.99970 1.99362 1.97478 1.65420 1.65420 1.23051 1.07794 1.07794
0.94635 0.92205 0.92205 0.54674
ETOT 9 -33.466302575883 -1.138E-07 8.691E-11 2.816E-05 1.401E-05 5.113E-02
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 -1.16E-07 0.00E+00
1 0.00000000000E+00 -5.06502415767E-01 0.00000000000E+00
2 0.00000000000E+00 -1.84722920337E-03 0.00000000000E+00
3 0.00000000000E+00 6.91528612874E-03 0.00000000000E+00
4 0.00000000000E+00 5.81396738567E-01 0.00000000000E+00
5 0.00000000000E+00 2.67832269357E-03 0.00000000000E+00
6 0.00000000000E+00 -5.11333676931E-02 0.00000000000E+00
7 0.00000000000E+00 1.11521778304E-02 0.00000000000E+00
8 0.00000000000E+00 -4.26595125563E-02 0.00000000000E+00
prteigrs : about to open file t40o_TIM4_EIG
Fermi (or HOMO) energy (hartree) = 0.54710 Average Vxc (hartree)= -0.41040
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.17832 -0.14380 -0.12583 -0.09029 -0.05716 0.01144 0.03802 0.12896
0.19452 0.31733 0.37267 0.48449 0.48449 0.52832 0.54085 0.54085
0.55139 0.55335 0.55335 0.58620
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99994
1.99970 1.99362 1.97478 1.65420 1.65420 1.23051 1.07795 1.07795
0.94636 0.92203 0.92203 0.54675
ETOT 10 -33.466302588350 -1.247E-08 1.125E-11 4.079E-07 1.852E-06 5.113E-02
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 -1.62E-07 0.00E+00
1 0.00000000000E+00 -5.06488076479E-01 0.00000000000E+00
2 0.00000000000E+00 -1.86125938417E-03 0.00000000000E+00
3 0.00000000000E+00 6.91768780267E-03 0.00000000000E+00
4 0.00000000000E+00 5.81391474928E-01 0.00000000000E+00
5 0.00000000000E+00 2.67959012705E-03 0.00000000000E+00
6 0.00000000000E+00 -5.11339436837E-02 0.00000000000E+00
7 0.00000000000E+00 1.11540302503E-02 0.00000000000E+00
8 0.00000000000E+00 -4.26595035605E-02 0.00000000000E+00
prteigrs : about to open file t40o_TIM4_EIG
Fermi (or HOMO) energy (hartree) = 0.54710 Average Vxc (hartree)= -0.41040
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.17832 -0.14380 -0.12583 -0.09029 -0.05716 0.01144 0.03802 0.12896
0.19452 0.31733 0.37267 0.48449 0.48449 0.52832 0.54085 0.54085
0.55139 0.55335 0.55335 0.58620
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99994
1.99970 1.99362 1.97478 1.65421 1.65421 1.23051 1.07795 1.07795
0.94636 0.92202 0.92202 0.54672
ETOT 11 -33.466302588577 -2.266E-10 6.271E-13 3.157E-08 5.103E-07 5.113E-02
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 -1.39E-07 0.00E+00
1 0.00000000000E+00 -5.06490921531E-01 0.00000000000E+00
2 0.00000000000E+00 -1.85532353886E-03 0.00000000000E+00
3 0.00000000000E+00 6.91392325426E-03 0.00000000000E+00
4 0.00000000000E+00 5.81392548267E-01 0.00000000000E+00
5 0.00000000000E+00 2.67928124444E-03 0.00000000000E+00
6 0.00000000000E+00 -5.11336332025E-02 0.00000000000E+00
7 0.00000000000E+00 1.11535199766E-02 0.00000000000E+00
8 0.00000000000E+00 -4.26593944703E-02 0.00000000000E+00
prteigrs : about to open file t40o_TIM4_EIG
Fermi (or HOMO) energy (hartree) = 0.54710 Average Vxc (hartree)= -0.41040
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.17832 -0.14380 -0.12583 -0.09029 -0.05716 0.01144 0.03802 0.12896
0.19452 0.31733 0.37267 0.48449 0.48449 0.52832 0.54085 0.54085
0.55139 0.55335 0.55335 0.58620
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99994
1.99970 1.99362 1.97478 1.65421 1.65421 1.23051 1.07795 1.07795
0.94636 0.92202 0.92202 0.54672
At SCF step 11, forces are converged :
for the second time, max diff in force= 5.103E-07 < toldff= 1.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.57765863E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.40992514E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.57765863E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, itime: 4, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 30.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 30.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.5000000E+02
convergence: {deltae: -2.266E-10, res2: 3.157E-08, residm: 6.271E-13, diffor: 5.103E-07, }
etotal : -3.34663026E+01
entropy : 0.00000000E+00
fermie : 5.47098723E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.57765863E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -1.40992514E-02, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.57765863E-03, ]
pressure_GPa: 1.0733E+02
xred :
- [ 0.0000E+00, 3.3333E-01, 0.0000E+00, Si]
- [ 0.0000E+00, 4.3333E-01, 0.0000E+00, Si]
- [ 0.0000E+00, 5.3333E-01, 0.0000E+00, Si]
- [ 0.0000E+00, 6.3333E-01, 0.0000E+00, Si]
- [ 0.0000E+00, -2.0896E-01, 0.0000E+00, Si]
- [ 0.0000E+00, -6.6291E-02, 0.0000E+00, Si]
- [ 0.0000E+00, 1.9696E-01, 0.0000E+00, Si]
- [ 0.0000E+00, 7.2968E-02, 0.0000E+00, Si]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -5.06490922E-01, -0.00000000E+00, ]
- [ -0.00000000E+00, -1.85532354E-03, -0.00000000E+00, ]
- [ -0.00000000E+00, 6.91392325E-03, -0.00000000E+00, ]
- [ -0.00000000E+00, 5.81392548E-01, -0.00000000E+00, ]
- [ -0.00000000E+00, 2.67928124E-03, -0.00000000E+00, ]
- [ -0.00000000E+00, -5.11336332E-02, -0.00000000E+00, ]
- [ -0.00000000E+00, 1.11535200E-02, -0.00000000E+00, ]
- [ -0.00000000E+00, -4.26593945E-02, -0.00000000E+00, ]
force_length_stats: {min: 1.85532354E-03, max: 5.81392548E-01, mean: 1.50534818E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.37606728
2 2.00000 2.79567421
3 2.00000 2.61576786
4 2.00000 2.06912198
5 2.00000 1.75197197
6 2.00000 1.80287343
7 2.00000 1.85477461
8 2.00000 1.70364899
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 1.00000000000000E+01 0.00000000000000E+00
0.00000000000000E+00 1.30000000000000E+01 0.00000000000000E+00
0.00000000000000E+00 1.60000000000000E+01 0.00000000000000E+00
0.00000000000000E+00 1.90000000000000E+01 0.00000000000000E+00
0.00000000000000E+00 -6.26891280692182E+00 0.00000000000000E+00
0.00000000000000E+00 -1.98873781403958E+00 0.00000000000000E+00
0.00000000000000E+00 5.90886391372537E+00 0.00000000000000E+00
0.00000000000000E+00 2.18903890660760E+00 0.00000000000000E+00
Reduced coordinates (xred)
0.00000000000000E+00 3.33333333333333E-01 0.00000000000000E+00
0.00000000000000E+00 4.33333333333333E-01 0.00000000000000E+00
0.00000000000000E+00 5.33333333333333E-01 0.00000000000000E+00
0.00000000000000E+00 6.33333333333333E-01 0.00000000000000E+00
0.00000000000000E+00 -2.08963760230727E-01 0.00000000000000E+00
0.00000000000000E+00 -6.62912604679860E-02 0.00000000000000E+00
0.00000000000000E+00 1.96962130457512E-01 0.00000000000000E+00
0.00000000000000E+00 7.29679635535868E-02 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.11336E-02 1.95065E-02 (free atoms)
-0.00000000000000E+00 -5.06490921530708E-01 -0.00000000000000E+00
-0.00000000000000E+00 -1.85532353886193E-03 -0.00000000000000E+00
-0.00000000000000E+00 6.91392325426041E-03 -0.00000000000000E+00
-0.00000000000000E+00 5.81392548267017E-01 -0.00000000000000E+00
-0.00000000000000E+00 2.67928124443963E-03 -0.00000000000000E+00
-0.00000000000000E+00 -5.11336332024962E-02 -0.00000000000000E+00
-0.00000000000000E+00 1.11535199766420E-02 -0.00000000000000E+00
-0.00000000000000E+00 -4.26593944702938E-02 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 1.51947276459212E+01 0.00000000000000E+00
0.00000000000000E+00 5.56597061658578E-02 0.00000000000000E+00
-0.00000000000000E+00 -2.07417697627812E-01 -0.00000000000000E+00
-0.00000000000000E+00 -1.74417764480105E+01 -0.00000000000000E+00
-0.00000000000000E+00 -8.03784373331888E-02 -0.00000000000000E+00
0.00000000000000E+00 1.53400899607489E+00 0.00000000000000E+00
-0.00000000000000E+00 -3.34605599299261E-01 -0.00000000000000E+00
0.00000000000000E+00 1.27978183410881E+00 0.00000000000000E+00
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 6.96545E-04 2.46552E-04 (free atoms)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
-0.00000000000000E+00 -3.16659556158689E-04 -0.00000000000000E+00
-0.00000000000000E+00 4.03934146365279E-07 -0.00000000000000E+00
-0.00000000000000E+00 -6.96544977630378E-04 -0.00000000000000E+00
-0.00000000000000E+00 -3.79481487325325E-04 -0.00000000000000E+00
Kinetic energy of ions (ekin) [Ha]= 1.86728452866513E-02
Total energy (etotal) [Ha]= -3.34663025885767E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.05812E-02
Relative =-3.16226E-04
--- Iteration: ( 5/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 5, icycle: 1, }
solver: {iscf: 7, nstep: 100, nline: 6, wfoptalg: 0, }
tolerances: {toldff: 1.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -33.333417971784 -3.333E+01 5.941E-08 3.310E+02 3.972E-02 3.972E-02
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 1.02E-05 0.00E+00
1 0.00000000000E+00 -5.44114384230E-01 0.00000000000E+00
2 0.00000000000E+00 1.28273860966E-02 0.00000000000E+00
3 0.00000000000E+00 -2.49923195252E-03 0.00000000000E+00
4 0.00000000000E+00 6.02369276049E-01 0.00000000000E+00
5 0.00000000000E+00 1.61011478314E-03 0.00000000000E+00
6 0.00000000000E+00 -3.97216793238E-02 0.00000000000E+00
7 0.00000000000E+00 5.43015634212E-03 0.00000000000E+00
8 0.00000000000E+00 -3.59016377649E-02 0.00000000000E+00
prteigrs : about to open file t40o_TIM5_EIG
Fermi (or HOMO) energy (hartree) = 0.54783 Average Vxc (hartree)= -0.41064
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.17196 -0.14707 -0.12629 -0.09032 -0.05798 0.01336 0.03763 0.12871
0.19465 0.31523 0.37223 0.49101 0.49101 0.52729 0.54232 0.54232
0.55152 0.55152 0.55318 0.58374
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99994
1.99971 1.99405 1.97550 1.61084 1.61084 1.25129 1.06882 1.06882
0.95392 0.95392 0.93330 0.57904
ETOT 2 -33.170247864060 1.632E-01 1.745E-07 7.133E+02 4.233E-02 4.733E-02
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 -7.45E-06 0.00E+00
1 0.00000000000E+00 -4.92275873633E-01 0.00000000000E+00
2 0.00000000000E+00 -3.77425808893E-02 0.00000000000E+00
3 0.00000000000E+00 4.12579459650E-02 0.00000000000E+00
4 0.00000000000E+00 5.54801299105E-01 0.00000000000E+00
5 0.00000000000E+00 -3.94494047659E-02 0.00000000000E+00
6 0.00000000000E+00 -4.73269975467E-02 0.00000000000E+00
7 0.00000000000E+00 1.43066022727E-02 0.00000000000E+00
8 0.00000000000E+00 6.42900949187E-03 0.00000000000E+00
prteigrs : about to open file t40o_TIM5_EIG
Fermi (or HOMO) energy (hartree) = 0.54547 Average Vxc (hartree)= -0.41003
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.18856 -0.14211 -0.12558 -0.08913 -0.05569 0.01173 0.03761 0.12903
0.19720 0.31533 0.37365 0.47383 0.47383 0.53145 0.53448 0.53448
0.54671 0.55787 0.55787 0.59138
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99994
1.99967 1.99368 1.97311 1.71413 1.71413 1.17352 1.13648 1.13648
0.98454 0.84628 0.84628 0.48177
ETOT 3 -33.474969650382 -3.047E-01 1.342E-04 8.428E-01 3.389E-02 4.438E-02
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 3.68E-05 0.00E+00
1 0.00000000000E+00 -5.19258224244E-01 0.00000000000E+00
2 0.00000000000E+00 -1.82844516709E-03 0.00000000000E+00
3 0.00000000000E+00 6.64057719281E-03 0.00000000000E+00
4 0.00000000000E+00 5.77609256728E-01 0.00000000000E+00
5 0.00000000000E+00 -5.56195699285E-03 0.00000000000E+00
6 0.00000000000E+00 -4.43760850286E-02 0.00000000000E+00
7 0.00000000000E+00 1.27945027739E-02 0.00000000000E+00
8 0.00000000000E+00 -2.60196252618E-02 0.00000000000E+00
prteigrs : about to open file t40o_TIM5_EIG
Fermi (or HOMO) energy (hartree) = 0.54801 Average Vxc (hartree)= -0.41045
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.17713 -0.14195 -0.12619 -0.08996 -0.05663 0.01303 0.03799 0.12921
0.19594 0.31579 0.37315 0.48556 0.48556 0.52959 0.54318 0.54319
0.55143 0.55331 0.55331 0.58645
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99994
1.99970 1.99400 1.97505 1.65304 1.65304 1.22631 1.06029 1.06019
0.95729 0.93391 0.93390 0.55334
ETOT 4 -33.475090185636 -1.205E-04 6.334E-07 6.640E-01 2.094E-03 4.228E-02
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 -6.05E-06 0.00E+00
1 0.00000000000E+00 -5.20501761446E-01 0.00000000000E+00
2 0.00000000000E+00 -2.57277176809E-03 0.00000000000E+00
3 0.00000000000E+00 6.00870886525E-03 0.00000000000E+00
4 0.00000000000E+00 5.78994563976E-01 0.00000000000E+00
5 0.00000000000E+00 -6.18176726058E-03 0.00000000000E+00
6 0.00000000000E+00 -4.22824249761E-02 0.00000000000E+00
7 0.00000000000E+00 1.13180551627E-02 0.00000000000E+00
8 0.00000000000E+00 -2.47826025528E-02 0.00000000000E+00
prteigrs : about to open file t40o_TIM5_EIG
Fermi (or HOMO) energy (hartree) = 0.54751 Average Vxc (hartree)= -0.41046
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.17751 -0.14283 -0.12642 -0.09035 -0.05700 0.01264 0.03754 0.12881
0.19554 0.31533 0.37272 0.48522 0.48522 0.52909 0.54255 0.54255
0.55102 0.55271 0.55271 0.58621
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99994
1.99970 1.99399 1.97501 1.65196 1.65196 1.22633 1.06194 1.06194
0.95621 0.93511 0.93511 0.55081
ETOT 5 -33.475389091147 -2.989E-04 1.401E-07 1.963E-03 1.088E-03 4.330E-02
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 -5.46E-07 0.00E+00
1 0.00000000000E+00 -5.19821279633E-01 0.00000000000E+00
2 0.00000000000E+00 -2.49937770371E-03 0.00000000000E+00
3 0.00000000000E+00 6.79610955619E-03 0.00000000000E+00
4 0.00000000000E+00 5.78026486802E-01 0.00000000000E+00
5 0.00000000000E+00 -5.38075846917E-03 0.00000000000E+00
6 0.00000000000E+00 -4.32981819320E-02 0.00000000000E+00
7 0.00000000000E+00 1.20472124214E-02 0.00000000000E+00
8 0.00000000000E+00 -2.58702110414E-02 0.00000000000E+00
prteigrs : about to open file t40o_TIM5_EIG
Fermi (or HOMO) energy (hartree) = 0.54750 Average Vxc (hartree)= -0.41045
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.17768 -0.14259 -0.12656 -0.09037 -0.05698 0.01260 0.03757 0.12879
0.19551 0.31536 0.37274 0.48502 0.48502 0.52911 0.54265 0.54265
0.55097 0.55268 0.55268 0.58621
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99994
1.99970 1.99398 1.97499 1.65330 1.65330 1.22585 1.06052 1.06052
0.95664 0.93531 0.93531 0.55065
ETOT 6 -33.475390007663 -9.165E-07 1.028E-08 2.584E-03 1.604E-04 4.317E-02
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 -1.54E-07 0.00E+00
1 0.00000000000E+00 -5.19814526168E-01 0.00000000000E+00
2 0.00000000000E+00 -2.50758151338E-03 0.00000000000E+00
3 0.00000000000E+00 6.52268551741E-03 0.00000000000E+00
4 0.00000000000E+00 5.78285187353E-01 0.00000000000E+00
5 0.00000000000E+00 -5.53303709819E-03 0.00000000000E+00
6 0.00000000000E+00 -4.31729749956E-02 0.00000000000E+00
7 0.00000000000E+00 1.19300924008E-02 0.00000000000E+00
8 0.00000000000E+00 -2.57098454966E-02 0.00000000000E+00
prteigrs : about to open file t40o_TIM5_EIG
Fermi (or HOMO) energy (hartree) = 0.54750 Average Vxc (hartree)= -0.41045
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.17766 -0.14261 -0.12654 -0.09039 -0.05697 0.01261 0.03756 0.12880
0.19551 0.31536 0.37274 0.48505 0.48505 0.52912 0.54266 0.54266
0.55098 0.55268 0.55268 0.58617
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99994
1.99970 1.99398 1.97499 1.65311 1.65311 1.22585 1.06045 1.06045
0.95661 0.93539 0.93539 0.55104
ETOT 7 -33.475391017320 -1.010E-06 9.949E-10 2.942E-04 3.387E-05 4.321E-02
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 -4.60E-07 0.00E+00
1 0.00000000000E+00 -5.19823027480E-01 0.00000000000E+00
2 0.00000000000E+00 -2.55175033982E-03 0.00000000000E+00
3 0.00000000000E+00 6.75939162410E-03 0.00000000000E+00
4 0.00000000000E+00 5.78106075497E-01 0.00000000000E+00
5 0.00000000000E+00 -5.50630603510E-03 0.00000000000E+00
6 0.00000000000E+00 -4.32068466762E-02 0.00000000000E+00
7 0.00000000000E+00 1.19615020252E-02 0.00000000000E+00
8 0.00000000000E+00 -2.57390386158E-02 0.00000000000E+00
prteigrs : about to open file t40o_TIM5_EIG
Fermi (or HOMO) energy (hartree) = 0.54750 Average Vxc (hartree)= -0.41045
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.17766 -0.14260 -0.12655 -0.09039 -0.05697 0.01261 0.03756 0.12880
0.19551 0.31536 0.37274 0.48504 0.48504 0.52912 0.54265 0.54265
0.55097 0.55268 0.55268 0.58618
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99994
1.99970 1.99398 1.97499 1.65315 1.65315 1.22582 1.06054 1.06054
0.95662 0.93533 0.93533 0.55093
ETOT 8 -33.475391147527 -1.302E-07 2.376E-10 4.570E-05 1.478E-05 4.322E-02
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 -7.06E-07 0.00E+00
1 0.00000000000E+00 -5.19786436536E-01 0.00000000000E+00
2 0.00000000000E+00 -2.55057382025E-03 0.00000000000E+00
3 0.00000000000E+00 6.64825886136E-03 0.00000000000E+00
4 0.00000000000E+00 5.78168717706E-01 0.00000000000E+00
5 0.00000000000E+00 -5.49875675558E-03 0.00000000000E+00
6 0.00000000000E+00 -4.32162613047E-02 0.00000000000E+00
7 0.00000000000E+00 1.19762781993E-02 0.00000000000E+00
8 0.00000000000E+00 -2.57412263499E-02 0.00000000000E+00
prteigrs : about to open file t40o_TIM5_EIG
Fermi (or HOMO) energy (hartree) = 0.54750 Average Vxc (hartree)= -0.41045
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.17767 -0.14259 -0.12655 -0.09038 -0.05697 0.01261 0.03756 0.12880
0.19551 0.31536 0.37274 0.48503 0.48503 0.52912 0.54265 0.54265
0.55097 0.55268 0.55268 0.58619
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99994
1.99970 1.99398 1.97499 1.65320 1.65320 1.22581 1.06051 1.06051
0.95665 0.93530 0.93530 0.55092
ETOT 9 -33.475391172971 -2.544E-08 2.635E-11 8.491E-07 1.053E-05 4.321E-02
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 -5.64E-07 0.00E+00
1 0.00000000000E+00 -5.19797894589E-01 0.00000000000E+00
2 0.00000000000E+00 -2.53441263703E-03 0.00000000000E+00
3 0.00000000000E+00 6.66313764312E-03 0.00000000000E+00
4 0.00000000000E+00 5.78150932166E-01 0.00000000000E+00
5 0.00000000000E+00 -5.50929046782E-03 0.00000000000E+00
6 0.00000000000E+00 -4.32131898182E-02 0.00000000000E+00
7 0.00000000000E+00 1.19723085263E-02 0.00000000000E+00
8 0.00000000000E+00 -2.57315908241E-02 0.00000000000E+00
prteigrs : about to open file t40o_TIM5_EIG
Fermi (or HOMO) energy (hartree) = 0.54750 Average Vxc (hartree)= -0.41045
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.17767 -0.14259 -0.12655 -0.09038 -0.05697 0.01261 0.03756 0.12880
0.19551 0.31536 0.37274 0.48503 0.48503 0.52912 0.54265 0.54265
0.55097 0.55269 0.55269 0.58619
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99994
1.99970 1.99398 1.97499 1.65321 1.65321 1.22581 1.06052 1.06052
0.95666 0.93528 0.93528 0.55091
ETOT 10 -33.475391173605 -6.337E-10 4.163E-12 4.701E-07 1.565E-06 4.321E-02
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 -5.95E-07 0.00E+00
1 0.00000000000E+00 -5.19790680739E-01 0.00000000000E+00
2 0.00000000000E+00 -2.54946065963E-03 0.00000000000E+00
3 0.00000000000E+00 6.67182881739E-03 0.00000000000E+00
4 0.00000000000E+00 5.78148959475E-01 0.00000000000E+00
5 0.00000000000E+00 -5.50849126766E-03 0.00000000000E+00
6 0.00000000000E+00 -4.32141970963E-02 0.00000000000E+00
7 0.00000000000E+00 1.19738736496E-02 0.00000000000E+00
8 0.00000000000E+00 -2.57318321790E-02 0.00000000000E+00
prteigrs : about to open file t40o_TIM5_EIG
Fermi (or HOMO) energy (hartree) = 0.54750 Average Vxc (hartree)= -0.41045
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.17767 -0.14259 -0.12655 -0.09038 -0.05697 0.01261 0.03756 0.12880
0.19551 0.31536 0.37274 0.48503 0.48503 0.52912 0.54265 0.54265
0.55097 0.55269 0.55269 0.58619
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99994
1.99970 1.99398 1.97499 1.65321 1.65321 1.22581 1.06053 1.06053
0.95666 0.93528 0.93528 0.55090
ETOT 11 -33.475391173840 -2.344E-10 2.746E-13 2.799E-08 7.359E-07 4.321E-02
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 -5.94E-07 0.00E+00
1 0.00000000000E+00 -5.19792078126E-01 0.00000000000E+00
2 0.00000000000E+00 -2.54616187821E-03 0.00000000000E+00
3 0.00000000000E+00 6.67047663830E-03 0.00000000000E+00
4 0.00000000000E+00 5.78148655780E-01 0.00000000000E+00
5 0.00000000000E+00 -5.50787815292E-03 0.00000000000E+00
6 0.00000000000E+00 -4.32145224824E-02 0.00000000000E+00
7 0.00000000000E+00 1.19740762750E-02 0.00000000000E+00
8 0.00000000000E+00 -2.57325680545E-02 0.00000000000E+00
prteigrs : about to open file t40o_TIM5_EIG
Fermi (or HOMO) energy (hartree) = 0.54750 Average Vxc (hartree)= -0.41045
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.17767 -0.14259 -0.12655 -0.09038 -0.05697 0.01261 0.03756 0.12880
0.19551 0.31536 0.37274 0.48503 0.48503 0.52912 0.54265 0.54265
0.55097 0.55269 0.55269 0.58619
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99994
1.99970 1.99398 1.97499 1.65321 1.65321 1.22581 1.06052 1.06052
0.95666 0.93528 0.93528 0.55090
At SCF step 11, forces are converged :
for the second time, max diff in force= 7.359E-07 < toldff= 1.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.57892301E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.40267595E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.57892301E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, itime: 5, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 30.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 30.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.5000000E+02
convergence: {deltae: -2.344E-10, res2: 2.799E-08, residm: 2.746E-13, diffor: 7.359E-07, }
etotal : -3.34753912E+01
entropy : 0.00000000E+00
fermie : 5.47501536E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.57892301E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -1.40267595E-02, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.57892301E-03, ]
pressure_GPa: 1.0659E+02
xred :
- [ 0.0000E+00, 3.3333E-01, 0.0000E+00, Si]
- [ 0.0000E+00, 4.3333E-01, 0.0000E+00, Si]
- [ 0.0000E+00, 5.3333E-01, 0.0000E+00, Si]
- [ 0.0000E+00, 6.3333E-01, 0.0000E+00, Si]
- [ 0.0000E+00, -2.1032E-01, 0.0000E+00, Si]
- [ 0.0000E+00, -6.9847E-02, 0.0000E+00, Si]
- [ 0.0000E+00, 1.9436E-01, 0.0000E+00, Si]
- [ 0.0000E+00, 6.8166E-02, 0.0000E+00, Si]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -5.19792078E-01, -0.00000000E+00, ]
- [ -0.00000000E+00, -2.54616188E-03, -0.00000000E+00, ]
- [ -0.00000000E+00, 6.67047664E-03, -0.00000000E+00, ]
- [ -0.00000000E+00, 5.78148656E-01, -0.00000000E+00, ]
- [ -0.00000000E+00, -5.50787815E-03, -0.00000000E+00, ]
- [ -0.00000000E+00, -4.32145225E-02, -0.00000000E+00, ]
- [ -0.00000000E+00, 1.19740763E-02, -0.00000000E+00, ]
- [ -0.00000000E+00, -2.57325681E-02, -0.00000000E+00, ]
force_length_stats: {min: 2.54616188E-03, max: 5.78148656E-01, mean: 1.49198302E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.35716442
2 2.00000 2.79762382
3 2.00000 2.61456608
4 2.00000 2.07411465
5 2.00000 1.69999543
6 2.00000 1.70363955
7 2.00000 1.80295380
8 2.00000 1.92537290
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 1.00000000000000E+01 0.00000000000000E+00
0.00000000000000E+00 1.30000000000000E+01 0.00000000000000E+00
0.00000000000000E+00 1.60000000000000E+01 0.00000000000000E+00
0.00000000000000E+00 1.90000000000000E+01 0.00000000000000E+00
0.00000000000000E+00 -6.30967766075676E+00 0.00000000000000E+00
0.00000000000000E+00 -2.09539816661097E+00 0.00000000000000E+00
0.00000000000000E+00 5.83070604227160E+00 0.00000000000000E+00
0.00000000000000E+00 2.04498553641739E+00 0.00000000000000E+00
Reduced coordinates (xred)
0.00000000000000E+00 3.33333333333333E-01 0.00000000000000E+00
0.00000000000000E+00 4.33333333333333E-01 0.00000000000000E+00
0.00000000000000E+00 5.33333333333333E-01 0.00000000000000E+00
0.00000000000000E+00 6.33333333333333E-01 0.00000000000000E+00
0.00000000000000E+00 -2.10322588691892E-01 0.00000000000000E+00
0.00000000000000E+00 -6.98466055536990E-02 0.00000000000000E+00
0.00000000000000E+00 1.94356868075720E-01 0.00000000000000E+00
0.00000000000000E+00 6.81661845472465E-02 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.32145E-02 1.50094E-02 (free atoms)
-0.00000000000000E+00 -5.19792078125766E-01 -0.00000000000000E+00
-0.00000000000000E+00 -2.54616187820947E-03 -0.00000000000000E+00
-0.00000000000000E+00 6.67047663829764E-03 -0.00000000000000E+00
-0.00000000000000E+00 5.78148655780489E-01 -0.00000000000000E+00
-0.00000000000000E+00 -5.50787815291923E-03 -0.00000000000000E+00
-0.00000000000000E+00 -4.32145224824395E-02 -0.00000000000000E+00
-0.00000000000000E+00 1.19740762750338E-02 -0.00000000000000E+00
-0.00000000000000E+00 -2.57325680544864E-02 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 1.55937623437730E+01 0.00000000000000E+00
0.00000000000000E+00 7.63848563462840E-02 0.00000000000000E+00
-0.00000000000000E+00 -2.00114299148929E-01 -0.00000000000000E+00
-0.00000000000000E+00 -1.73444596734147E+01 -0.00000000000000E+00
0.00000000000000E+00 1.65236344587577E-01 0.00000000000000E+00
0.00000000000000E+00 1.29643567447318E+00 0.00000000000000E+00
-0.00000000000000E+00 -3.59222288251014E-01 -0.00000000000000E+00
0.00000000000000E+00 7.71977041634592E-01 0.00000000000000E+00
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 4.33461E-04 1.77572E-04 (free atoms)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
-0.00000000000000E+00 -1.43381758232896E-04 -0.00000000000000E+00
-0.00000000000000E+00 -2.46220341162549E-04 -0.00000000000000E+00
-0.00000000000000E+00 -3.30622289117587E-04 -0.00000000000000E+00
-0.00000000000000E+00 -4.33460872047240E-04 -0.00000000000000E+00
Kinetic energy of ions (ekin) [Ha]= 9.68596679386846E-03
Total energy (etotal) [Ha]= -3.34753911738395E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-9.08859E-03
Relative =-2.71537E-04
--- Iteration: ( 6/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 6, icycle: 1, }
solver: {iscf: 7, nstep: 100, nline: 6, wfoptalg: 0, }
tolerances: {toldff: 1.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -33.337648704229 -3.334E+01 1.187E-08 3.167E+02 3.471E-02 3.471E-02
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 -8.74E-06 0.00E+00
1 0.00000000000E+00 -5.37061995474E-01 0.00000000000E+00
2 0.00000000000E+00 1.00159861709E-02 0.00000000000E+00
3 0.00000000000E+00 5.46389056520E-04 0.00000000000E+00
4 0.00000000000E+00 5.95366658488E-01 0.00000000000E+00
5 0.00000000000E+00 2.80712975910E-04 0.00000000000E+00
6 0.00000000000E+00 -3.13625732419E-02 0.00000000000E+00
7 0.00000000000E+00 -3.07094587849E-03 0.00000000000E+00
8 0.00000000000E+00 -3.47142320963E-02 0.00000000000E+00
prteigrs : about to open file t40o_TIM6_EIG
Fermi (or HOMO) energy (hartree) = 0.54813 Average Vxc (hartree)= -0.41064
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.17294 -0.14463 -0.12746 -0.09007 -0.05748 0.01496 0.03630 0.12866
0.19505 0.31404 0.37281 0.48992 0.48992 0.52897 0.54551 0.54551
0.54951 0.54951 0.55202 0.58487
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99994
1.99971 1.99427 1.97533 1.62161 1.62161 1.23493 1.03270 1.03270
0.98269 0.98269 0.95136 0.57047
ETOT 2 -33.129525444245 2.081E-01 1.748E-07 7.766E+02 6.733E-02 6.509E-02
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 1.95E-05 0.00E+00
1 0.00000000000E+00 -5.03800200877E-01 0.00000000000E+00
2 0.00000000000E+00 -2.18289180996E-02 0.00000000000E+00
3 0.00000000000E+00 3.50326155254E-02 0.00000000000E+00
4 0.00000000000E+00 5.55538383731E-01 0.00000000000E+00
5 0.00000000000E+00 -6.50878686382E-02 0.00000000000E+00
6 0.00000000000E+00 6.51538883573E-03 0.00000000000E+00
7 0.00000000000E+00 -3.89863289757E-02 0.00000000000E+00
8 0.00000000000E+00 3.26169284982E-02 0.00000000000E+00
prteigrs : about to open file t40o_TIM6_EIG
Fermi (or HOMO) energy (hartree) = 0.54570 Average Vxc (hartree)= -0.41012
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.18554 -0.14510 -0.12464 -0.08809 -0.05602 0.01365 0.03649 0.12909
0.19743 0.31368 0.37391 0.47702 0.47702 0.53186 0.53583 0.53583
0.54698 0.55483 0.55483 0.59298
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99994
1.99967 1.99397 1.97309 1.69545 1.69545 1.17122 1.12267 1.12267
0.98390 0.88631 0.88631 0.46935
ETOT 3 -33.480644317943 -3.511E-01 2.026E-04 3.193E+00 4.747E-02 2.786E-02
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 -4.72E-06 0.00E+00
1 0.00000000000E+00 -5.22953522230E-01 0.00000000000E+00
2 0.00000000000E+00 -2.35010636717E-03 0.00000000000E+00
3 0.00000000000E+00 7.29368219795E-03 0.00000000000E+00
4 0.00000000000E+00 5.74307024521E-01 0.00000000000E+00
5 0.00000000000E+00 -1.76151565525E-02 0.00000000000E+00
6 0.00000000000E+00 -2.78634118117E-02 0.00000000000E+00
7 0.00000000000E+00 -2.85127249136E-04 0.00000000000E+00
8 0.00000000000E+00 -1.05333825084E-02 0.00000000000E+00
prteigrs : about to open file t40o_TIM6_EIG
Fermi (or HOMO) energy (hartree) = 0.54832 Average Vxc (hartree)= -0.41049
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.17743 -0.14007 -0.12733 -0.08998 -0.05644 0.01456 0.03684 0.12905
0.19634 0.31437 0.37368 0.48523 0.48523 0.53071 0.54414 0.54414
0.55060 0.55354 0.55354 0.58672
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99994
1.99970 1.99425 1.97492 1.65767 1.65766 1.21660 1.05218 1.05218
0.97158 0.93481 0.93481 0.55372
ETOT 4 -33.481903916918 -1.260E-03 9.268E-07 2.888E-01 2.525E-03 2.534E-02
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 -4.87E-06 0.00E+00
1 0.00000000000E+00 -5.25532366778E-01 0.00000000000E+00
2 0.00000000000E+00 -1.52327097475E-03 0.00000000000E+00
3 0.00000000000E+00 6.29456620460E-03 0.00000000000E+00
4 0.00000000000E+00 5.76411097784E-01 0.00000000000E+00
5 0.00000000000E+00 -1.81334442781E-02 0.00000000000E+00
6 0.00000000000E+00 -2.53385331452E-02 0.00000000000E+00
7 0.00000000000E+00 -2.48647997247E-03 0.00000000000E+00
8 0.00000000000E+00 -9.69156883960E-03 0.00000000000E+00
prteigrs : about to open file t40o_TIM6_EIG
Fermi (or HOMO) energy (hartree) = 0.54796 Average Vxc (hartree)= -0.41051
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.17715 -0.14119 -0.12747 -0.09040 -0.05680 0.01429 0.03641 0.12871
0.19591 0.31395 0.37321 0.48557 0.48557 0.53018 0.54384 0.54384
0.55042 0.55279 0.55279 0.58615
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99994
1.99970 1.99426 1.97498 1.65264 1.65264 1.21865 1.05144 1.05144
0.96924 0.93961 0.93961 0.55585
ETOT 5 -33.482055421942 -1.515E-04 1.696E-07 2.857E-02 1.145E-03 2.648E-02
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 -1.24E-06 0.00E+00
1 0.00000000000E+00 -5.24321272148E-01 0.00000000000E+00
2 0.00000000000E+00 -2.43431135183E-03 0.00000000000E+00
3 0.00000000000E+00 6.75659139781E-03 0.00000000000E+00
4 0.00000000000E+00 5.75839079336E-01 0.00000000000E+00
5 0.00000000000E+00 -1.73617634850E-02 0.00000000000E+00
6 0.00000000000E+00 -2.64839715560E-02 0.00000000000E+00
7 0.00000000000E+00 -1.43607206112E-03 0.00000000000E+00
8 0.00000000000E+00 -1.05582801321E-02 0.00000000000E+00
prteigrs : about to open file t40o_TIM6_EIG
Fermi (or HOMO) energy (hartree) = 0.54789 Average Vxc (hartree)= -0.41050
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.17740 -0.14101 -0.12765 -0.09050 -0.05673 0.01425 0.03641 0.12868
0.19592 0.31394 0.37322 0.48530 0.48530 0.53021 0.54379 0.54379
0.55032 0.55279 0.55279 0.58610
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99994
1.99970 1.99425 1.97494 1.65404 1.65404 1.21752 1.05122 1.05122
0.96966 0.93890 0.93890 0.55567
ETOT 6 -33.482066247851 -1.083E-05 1.665E-08 5.500E-03 1.352E-04 2.638E-02
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 9.14E-09 0.00E+00
1 0.00000000000E+00 -5.24839187062E-01 0.00000000000E+00
2 0.00000000000E+00 -1.89194430639E-03 0.00000000000E+00
3 0.00000000000E+00 6.64764233492E-03 0.00000000000E+00
4 0.00000000000E+00 5.75993762286E-01 0.00000000000E+00
5 0.00000000000E+00 -1.73773086769E-02 0.00000000000E+00
6 0.00000000000E+00 -2.63838941760E-02 0.00000000000E+00
7 0.00000000000E+00 -1.57124245042E-03 0.00000000000E+00
8 0.00000000000E+00 -1.05778279496E-02 0.00000000000E+00
prteigrs : about to open file t40o_TIM6_EIG
Fermi (or HOMO) energy (hartree) = 0.54790 Average Vxc (hartree)= -0.41051
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.17732 -0.14107 -0.12763 -0.09053 -0.05670 0.01426 0.03642 0.12869
0.19591 0.31395 0.37322 0.48539 0.48539 0.53021 0.54384 0.54384
0.55034 0.55273 0.55273 0.58602
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99994
1.99970 1.99425 1.97494 1.65350 1.65350 1.21760 1.05070 1.05070
0.96944 0.93959 0.93959 0.55655
ETOT 7 -33.482068550040 -2.302E-06 2.778E-09 3.674E-04 3.713E-05 2.635E-02
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 -1.36E-06 0.00E+00
1 0.00000000000E+00 -5.24555107760E-01 0.00000000000E+00
2 0.00000000000E+00 -2.25911059621E-03 0.00000000000E+00
3 0.00000000000E+00 6.61977858373E-03 0.00000000000E+00
4 0.00000000000E+00 5.76062939078E-01 0.00000000000E+00
5 0.00000000000E+00 -1.73690619082E-02 0.00000000000E+00
6 0.00000000000E+00 -2.63467666160E-02 0.00000000000E+00
7 0.00000000000E+00 -1.58748303665E-03 0.00000000000E+00
8 0.00000000000E+00 -1.05651877444E-02 0.00000000000E+00
prteigrs : about to open file t40o_TIM6_EIG
Fermi (or HOMO) energy (hartree) = 0.54789 Average Vxc (hartree)= -0.41050
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.17734 -0.14106 -0.12763 -0.09053 -0.05670 0.01426 0.03641 0.12869
0.19591 0.31395 0.37322 0.48537 0.48537 0.53020 0.54382 0.54382
0.55034 0.55274 0.55274 0.58604
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99994
1.99970 1.99425 1.97494 1.65356 1.65356 1.21760 1.05085 1.05085
0.96942 0.93951 0.93951 0.55632
ETOT 8 -33.482068792311 -2.423E-07 5.720E-10 7.271E-05 2.264E-05 2.635E-02
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 -8.10E-07 0.00E+00
1 0.00000000000E+00 -5.24651499935E-01 0.00000000000E+00
2 0.00000000000E+00 -2.13997293309E-03 0.00000000000E+00
3 0.00000000000E+00 6.70564142280E-03 0.00000000000E+00
4 0.00000000000E+00 5.75965846761E-01 0.00000000000E+00
5 0.00000000000E+00 -1.73916974886E-02 0.00000000000E+00
6 0.00000000000E+00 -2.63460774385E-02 0.00000000000E+00
7 0.00000000000E+00 -1.59393021958E-03 0.00000000000E+00
8 0.00000000000E+00 -1.05483101695E-02 0.00000000000E+00
prteigrs : about to open file t40o_TIM6_EIG
Fermi (or HOMO) energy (hartree) = 0.54789 Average Vxc (hartree)= -0.41050
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.17734 -0.14106 -0.12763 -0.09053 -0.05670 0.01426 0.03641 0.12869
0.19591 0.31395 0.37322 0.48537 0.48537 0.53020 0.54382 0.54382
0.55034 0.55274 0.55274 0.58604
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99994
1.99970 1.99425 1.97494 1.65359 1.65359 1.21758 1.05089 1.05089
0.96944 0.93945 0.93945 0.55630
ETOT 9 -33.482068828974 -3.666E-08 4.528E-11 7.024E-06 5.977E-06 2.635E-02
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 -9.00E-07 0.00E+00
1 0.00000000000E+00 -5.24646593584E-01 0.00000000000E+00
2 0.00000000000E+00 -2.13903447949E-03 0.00000000000E+00
3 0.00000000000E+00 6.65434308728E-03 0.00000000000E+00
4 0.00000000000E+00 5.76003232671E-01 0.00000000000E+00
5 0.00000000000E+00 -1.73933189787E-02 0.00000000000E+00
6 0.00000000000E+00 -2.63480209812E-02 0.00000000000E+00
7 0.00000000000E+00 -1.58795286624E-03 0.00000000000E+00
8 0.00000000000E+00 -1.05426548688E-02 0.00000000000E+00
prteigrs : about to open file t40o_TIM6_EIG
Fermi (or HOMO) energy (hartree) = 0.54789 Average Vxc (hartree)= -0.41050
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.17734 -0.14106 -0.12763 -0.09053 -0.05670 0.01426 0.03641 0.12869
0.19591 0.31395 0.37322 0.48537 0.48537 0.53020 0.54382 0.54382
0.55034 0.55274 0.55274 0.58604
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99994
1.99970 1.99425 1.97494 1.65359 1.65359 1.21758 1.05088 1.05088
0.96945 0.93945 0.93945 0.55633
ETOT 10 -33.482068833015 -4.041E-09 5.802E-12 5.913E-08 4.130E-06 2.634E-02
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 -8.76E-07 0.00E+00
1 0.00000000000E+00 -5.24639491133E-01 0.00000000000E+00
2 0.00000000000E+00 -2.15116053385E-03 0.00000000000E+00
3 0.00000000000E+00 6.67122802737E-03 0.00000000000E+00
4 0.00000000000E+00 5.75993054949E-01 0.00000000000E+00
5 0.00000000000E+00 -1.73973050696E-02 0.00000000000E+00
6 0.00000000000E+00 -2.63447324104E-02 0.00000000000E+00
7 0.00000000000E+00 -1.59208324419E-03 0.00000000000E+00
8 0.00000000000E+00 -1.05395105850E-02 0.00000000000E+00
prteigrs : about to open file t40o_TIM6_EIG
Fermi (or HOMO) energy (hartree) = 0.54789 Average Vxc (hartree)= -0.41050
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.17734 -0.14106 -0.12763 -0.09053 -0.05670 0.01426 0.03641 0.12869
0.19591 0.31395 0.37322 0.48537 0.48537 0.53020 0.54382 0.54382
0.55034 0.55274 0.55274 0.58604
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99994
1.99970 1.99425 1.97494 1.65359 1.65359 1.21758 1.05089 1.05089
0.96945 0.93944 0.93944 0.55631
At SCF step 10, forces are converged :
for the second time, max diff in force= 4.130E-06 < toldff= 1.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.58048680E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.39631272E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.58048680E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, itime: 6, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 30.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 30.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.5000000E+02
convergence: {deltae: -4.041E-09, res2: 5.913E-08, residm: 5.802E-12, diffor: 4.130E-06, }
etotal : -3.34820688E+01
entropy : 0.00000000E+00
fermie : 5.47891707E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.58048680E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -1.39631272E-02, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.58048680E-03, ]
pressure_GPa: 1.0594E+02
xred :
- [ 0.0000E+00, 3.3333E-01, 0.0000E+00, Si]
- [ 0.0000E+00, 4.3333E-01, 0.0000E+00, Si]
- [ 0.0000E+00, 5.3333E-01, 0.0000E+00, Si]
- [ 0.0000E+00, 6.3333E-01, 0.0000E+00, Si]
- [ 0.0000E+00, -2.1139E-01, 0.0000E+00, Si]
- [ 0.0000E+00, -7.4028E-02, 0.0000E+00, Si]
- [ 0.0000E+00, 1.9363E-01, 0.0000E+00, Si]
- [ 0.0000E+00, 6.4331E-02, 0.0000E+00, Si]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -5.24639491E-01, -0.00000000E+00, ]
- [ -0.00000000E+00, -2.15116053E-03, -0.00000000E+00, ]
- [ -0.00000000E+00, 6.67122803E-03, -0.00000000E+00, ]
- [ -0.00000000E+00, 5.75993055E-01, -0.00000000E+00, ]
- [ -0.00000000E+00, -1.73973051E-02, -0.00000000E+00, ]
- [ -0.00000000E+00, -2.63447324E-02, -0.00000000E+00, ]
- [ -0.00000000E+00, -1.59208324E-03, -0.00000000E+00, ]
- [ -0.00000000E+00, -1.05395106E-02, -0.00000000E+00, ]
force_length_stats: {min: 1.59208324E-03, max: 5.75993055E-01, mean: 1.45666071E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.35203226
2 2.00000 2.79794928
3 2.00000 2.61392288
4 2.00000 2.07798006
5 2.00000 1.74167904
6 2.00000 1.72325978
7 2.00000 1.76672481
8 2.00000 1.88449882
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 1.00000000000000E+01 0.00000000000000E+00
0.00000000000000E+00 1.30000000000000E+01 0.00000000000000E+00
0.00000000000000E+00 1.60000000000000E+01 0.00000000000000E+00
0.00000000000000E+00 1.90000000000000E+01 0.00000000000000E+00
0.00000000000000E+00 -6.34176970834253E+00 0.00000000000000E+00
0.00000000000000E+00 -2.22084797879879E+00 0.00000000000000E+00
0.00000000000000E+00 5.80900349773173E+00 0.00000000000000E+00
0.00000000000000E+00 1.92992522727547E+00 0.00000000000000E+00
Reduced coordinates (xred)
0.00000000000000E+00 3.33333333333333E-01 0.00000000000000E+00
0.00000000000000E+00 4.33333333333333E-01 0.00000000000000E+00
0.00000000000000E+00 5.33333333333333E-01 0.00000000000000E+00
0.00000000000000E+00 6.33333333333333E-01 0.00000000000000E+00
0.00000000000000E+00 -2.11392323611418E-01 0.00000000000000E+00
0.00000000000000E+00 -7.40282659599597E-02 0.00000000000000E+00
0.00000000000000E+00 1.93633449924391E-01 0.00000000000000E+00
0.00000000000000E+00 6.43308409091822E-02 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.63447E-02 9.61911E-03 (free atoms)
-0.00000000000000E+00 -5.24639491133322E-01 -0.00000000000000E+00
-0.00000000000000E+00 -2.15116053384898E-03 -0.00000000000000E+00
-0.00000000000000E+00 6.67122802736621E-03 -0.00000000000000E+00
-0.00000000000000E+00 5.75993054949074E-01 -0.00000000000000E+00
-0.00000000000000E+00 -1.73973050696379E-02 -0.00000000000000E+00
-0.00000000000000E+00 -2.63447324104461E-02 -0.00000000000000E+00
-0.00000000000000E+00 -1.59208324418865E-03 -0.00000000000000E+00
-0.00000000000000E+00 -1.05395105849969E-02 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 1.57391847339997E+01 0.00000000000000E+00
0.00000000000000E+00 6.45348160154694E-02 0.00000000000000E+00
-0.00000000000000E+00 -2.00136840820986E-01 -0.00000000000000E+00
-0.00000000000000E+00 -1.72797916484722E+01 -0.00000000000000E+00
0.00000000000000E+00 5.21919152089137E-01 0.00000000000000E+00
0.00000000000000E+00 7.90341972313383E-01 0.00000000000000E+00
0.00000000000000E+00 4.77624973256595E-02 0.00000000000000E+00
0.00000000000000E+00 3.16185317549906E-01 0.00000000000000E+00
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 3.85244E-04 1.56988E-04 (free atoms)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
-0.00000000000000E+00 -7.74156433537327E-05 -0.00000000000000E+00
-0.00000000000000E+00 -3.62309420849877E-04 -0.00000000000000E+00
-0.00000000000000E+00 -1.00350408691235E-04 -0.00000000000000E+00
-0.00000000000000E+00 -3.85244186187381E-04 -0.00000000000000E+00
Kinetic energy of ions (ekin) [Ha]= 7.57057852287244E-03
Total energy (etotal) [Ha]= -3.34820688330154E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-6.67766E-03
Relative =-1.99460E-04
--- Iteration: ( 7/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 7, icycle: 1, }
solver: {iscf: 7, nstep: 100, nline: 6, wfoptalg: 0, }
tolerances: {toldff: 1.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -33.383478724888 -3.338E+01 4.805E-09 2.252E+02 2.397E-02 2.397E-02
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 -9.51E-08 0.00E+00
1 0.00000000000E+00 -5.38765300611E-01 0.00000000000E+00
2 0.00000000000E+00 8.81677174604E-03 0.00000000000E+00
3 0.00000000000E+00 1.14375769030E-03 0.00000000000E+00
4 0.00000000000E+00 5.88293484055E-01 0.00000000000E+00
5 0.00000000000E+00 -5.77206976359E-03 0.00000000000E+00
6 0.00000000000E+00 -2.19835295319E-02 0.00000000000E+00
7 0.00000000000E+00 -7.76082690813E-03 0.00000000000E+00
8 0.00000000000E+00 -2.39722866765E-02 0.00000000000E+00
prteigrs : about to open file t40o_TIM7_EIG
Fermi (or HOMO) energy (hartree) = 0.54842 Average Vxc (hartree)= -0.41066
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.17337 -0.14257 -0.12835 -0.09023 -0.05691 0.01629 0.03491 0.12856
0.19502 0.31385 0.37272 0.48948 0.48948 0.53011 0.54749 0.54749
0.54884 0.54884 0.55126 0.58482
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99994
1.99971 1.99434 1.97556 1.62718 1.62718 1.22494 1.01163 1.01163
0.99468 0.99468 0.96453 0.57401
ETOT 2 -33.203686995299 1.798E-01 1.314E-07 6.184E+02 5.641E-02 6.012E-02
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 5.89E-06 0.00E+00
1 0.00000000000E+00 -5.07695222825E-01 0.00000000000E+00
2 0.00000000000E+00 -1.97700833047E-02 0.00000000000E+00
3 0.00000000000E+00 3.06047986582E-02 0.00000000000E+00
4 0.00000000000E+00 5.52215688360E-01 0.00000000000E+00
5 0.00000000000E+00 -6.01167468855E-02 0.00000000000E+00
6 0.00000000000E+00 1.75564449566E-02 0.00000000000E+00
7 0.00000000000E+00 -4.52340354009E-02 0.00000000000E+00
8 0.00000000000E+00 3.24391564412E-02 0.00000000000E+00
prteigrs : about to open file t40o_TIM7_EIG
Fermi (or HOMO) energy (hartree) = 0.54653 Average Vxc (hartree)= -0.41022
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.18404 -0.14286 -0.12534 -0.08853 -0.05618 0.01483 0.03558 0.12884
0.19688 0.31383 0.37357 0.47852 0.47852 0.53209 0.53772 0.53772
0.54743 0.55554 0.55554 0.59180
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99994
1.99968 1.99407 1.97385 1.69117 1.69117 1.17855 1.10965 1.10965
0.98881 0.88787 0.88787 0.48773
ETOT 3 -33.484827176245 -2.811E-01 1.590E-04 2.131E+00 3.948E-02 2.064E-02
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 -1.73E-06 0.00E+00
1 0.00000000000E+00 -5.26287793315E-01 0.00000000000E+00
2 0.00000000000E+00 -2.34634532529E-03 0.00000000000E+00
3 0.00000000000E+00 7.36637560929E-03 0.00000000000E+00
4 0.00000000000E+00 5.70236572863E-01 0.00000000000E+00
5 0.00000000000E+00 -2.06366265996E-02 0.00000000000E+00
6 0.00000000000E+00 -1.53726662251E-02 0.00000000000E+00
7 0.00000000000E+00 -9.11173869084E-03 0.00000000000E+00
8 0.00000000000E+00 -3.84777831636E-03 0.00000000000E+00
prteigrs : about to open file t40o_TIM7_EIG
Fermi (or HOMO) energy (hartree) = 0.54857 Average Vxc (hartree)= -0.41052
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.17722 -0.13879 -0.12819 -0.08986 -0.05633 0.01589 0.03553 0.12891
0.19607 0.31419 0.37346 0.48544 0.48544 0.53135 0.54468 0.54468
0.55021 0.55375 0.55376 0.58676
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99994
1.99970 1.99431 1.97520 1.65792 1.65791 1.21198 1.04855 1.04855
0.97948 0.93530 0.93529 0.55586
ETOT 4 -33.485640890877 -8.137E-04 6.263E-07 2.266E-01 1.953E-03 2.113E-02
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 -2.96E-06 0.00E+00
1 0.00000000000E+00 -5.28658933369E-01 0.00000000000E+00
2 0.00000000000E+00 -1.40541271486E-03 0.00000000000E+00
3 0.00000000000E+00 6.06754739261E-03 0.00000000000E+00
4 0.00000000000E+00 5.72477903107E-01 0.00000000000E+00
5 0.00000000000E+00 -2.11277009299E-02 0.00000000000E+00
6 0.00000000000E+00 -1.34191882525E-02 0.00000000000E+00
7 0.00000000000E+00 -1.08213639553E-02 0.00000000000E+00
8 0.00000000000E+00 -3.11285127789E-03 0.00000000000E+00
prteigrs : about to open file t40o_TIM7_EIG
Fermi (or HOMO) energy (hartree) = 0.54830 Average Vxc (hartree)= -0.41055
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.17688 -0.13968 -0.12831 -0.09025 -0.05664 0.01571 0.03514 0.12862
0.19568 0.31385 0.37306 0.48583 0.48583 0.53092 0.54460 0.54460
0.55010 0.55308 0.55308 0.58615
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99994
1.99970 1.99432 1.97528 1.65322 1.65322 1.21397 1.04631 1.04631
0.97761 0.94039 0.94039 0.55934
ETOT 5 -33.485754829859 -1.139E-04 9.620E-08 2.445E-03 8.906E-04 2.065E-02
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 -1.27E-06 0.00E+00
1 0.00000000000E+00 -5.27744380577E-01 0.00000000000E+00
2 0.00000000000E+00 -2.13073325964E-03 0.00000000000E+00
3 0.00000000000E+00 6.42255743393E-03 0.00000000000E+00
4 0.00000000000E+00 5.72085990913E-01 0.00000000000E+00
5 0.00000000000E+00 -2.06503493571E-02 0.00000000000E+00
6 0.00000000000E+00 -1.43097617024E-02 0.00000000000E+00
7 0.00000000000E+00 -1.00069555527E-02 0.00000000000E+00
8 0.00000000000E+00 -3.66636789808E-03 0.00000000000E+00
prteigrs : about to open file t40o_TIM7_EIG
Fermi (or HOMO) energy (hartree) = 0.54824 Average Vxc (hartree)= -0.41054
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.17708 -0.13956 -0.12846 -0.09037 -0.05656 0.01568 0.03514 0.12859
0.19569 0.31383 0.37306 0.48563 0.48563 0.53094 0.54452 0.54452
0.55001 0.55308 0.55308 0.58608
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99994
1.99970 1.99432 1.97525 1.65420 1.65420 1.21297 1.04647 1.04647
0.97791 0.93957 0.93957 0.55942
ETOT 6 -33.485754666489 1.634E-07 6.082E-09 3.876E-03 1.589E-04 2.069E-02
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 -1.82E-07 0.00E+00
1 0.00000000000E+00 -5.28008933520E-01 0.00000000000E+00
2 0.00000000000E+00 -1.73643193935E-03 0.00000000000E+00
3 0.00000000000E+00 6.57401074462E-03 0.00000000000E+00
4 0.00000000000E+00 5.71910587779E-01 0.00000000000E+00
5 0.00000000000E+00 -2.06909821876E-02 0.00000000000E+00
6 0.00000000000E+00 -1.42037919029E-02 0.00000000000E+00
7 0.00000000000E+00 -1.01658246292E-02 0.00000000000E+00
8 0.00000000000E+00 -3.67863434447E-03 0.00000000000E+00
prteigrs : about to open file t40o_TIM7_EIG
Fermi (or HOMO) energy (hartree) = 0.54824 Average Vxc (hartree)= -0.41054
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.17706 -0.13959 -0.12844 -0.09038 -0.05654 0.01568 0.03515 0.12860
0.19569 0.31383 0.37307 0.48564 0.48564 0.53094 0.54454 0.54454
0.55001 0.55306 0.55306 0.58606
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99994
1.99970 1.99431 1.97524 1.65413 1.65413 1.21293 1.04622 1.04622
0.97786 0.93985 0.93985 0.55961
ETOT 7 -33.485756489975 -1.823E-06 2.797E-09 3.026E-04 5.203E-05 2.067E-02
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 -1.33E-06 0.00E+00
1 0.00000000000E+00 -5.27821522449E-01 0.00000000000E+00
2 0.00000000000E+00 -2.01052813690E-03 0.00000000000E+00
3 0.00000000000E+00 6.40191901507E-03 0.00000000000E+00
4 0.00000000000E+00 5.72111296185E-01 0.00000000000E+00
5 0.00000000000E+00 -2.06726318069E-02 0.00000000000E+00
6 0.00000000000E+00 -1.42267873914E-02 0.00000000000E+00
7 0.00000000000E+00 -1.01137949157E-02 0.00000000000E+00
8 0.00000000000E+00 -3.66795050015E-03 0.00000000000E+00
prteigrs : about to open file t40o_TIM7_EIG
Fermi (or HOMO) energy (hartree) = 0.54824 Average Vxc (hartree)= -0.41054
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.17706 -0.13958 -0.12845 -0.09038 -0.05654 0.01569 0.03514 0.12860
0.19569 0.31383 0.37307 0.48565 0.48565 0.53094 0.54454 0.54454
0.55001 0.55306 0.55306 0.58605
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99994
1.99970 1.99431 1.97524 1.65410 1.65410 1.21293 1.04629 1.04629
0.97784 0.93980 0.93980 0.55966
ETOT 8 -33.485756682459 -1.925E-07 2.590E-10 4.518E-05 1.252E-05 2.069E-02
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 -1.01E-06 0.00E+00
1 0.00000000000E+00 -5.27880335248E-01 0.00000000000E+00
2 0.00000000000E+00 -1.95966768659E-03 0.00000000000E+00
3 0.00000000000E+00 6.49052306139E-03 0.00000000000E+00
4 0.00000000000E+00 5.72032242967E-01 0.00000000000E+00
5 0.00000000000E+00 -2.06851555505E-02 0.00000000000E+00
6 0.00000000000E+00 -1.42261576374E-02 0.00000000000E+00
7 0.00000000000E+00 -1.01152239096E-02 0.00000000000E+00
8 0.00000000000E+00 -3.65622599654E-03 0.00000000000E+00
prteigrs : about to open file t40o_TIM7_EIG
Fermi (or HOMO) energy (hartree) = 0.54824 Average Vxc (hartree)= -0.41054
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.17707 -0.13958 -0.12845 -0.09038 -0.05654 0.01569 0.03514 0.12860
0.19569 0.31383 0.37307 0.48564 0.48564 0.53094 0.54453 0.54453
0.55001 0.55307 0.55307 0.58606
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99994
1.99970 1.99431 1.97524 1.65412 1.65412 1.21292 1.04634 1.04634
0.97785 0.93974 0.93974 0.55964
ETOT 9 -33.485756704621 -2.216E-08 2.109E-11 1.866E-06 1.079E-05 2.069E-02
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 -9.98E-07 0.00E+00
1 0.00000000000E+00 -5.27868936833E-01 0.00000000000E+00
2 0.00000000000E+00 -1.95022917129E-03 0.00000000000E+00
3 0.00000000000E+00 6.46774532421E-03 0.00000000000E+00
4 0.00000000000E+00 5.72035181522E-01 0.00000000000E+00
5 0.00000000000E+00 -2.06903915780E-02 0.00000000000E+00
6 0.00000000000E+00 -1.42158703049E-02 0.00000000000E+00
7 0.00000000000E+00 -1.01260101163E-02 0.00000000000E+00
8 0.00000000000E+00 -3.65148884317E-03 0.00000000000E+00
prteigrs : about to open file t40o_TIM7_EIG
Fermi (or HOMO) energy (hartree) = 0.54824 Average Vxc (hartree)= -0.41054
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.17707 -0.13958 -0.12844 -0.09038 -0.05654 0.01569 0.03514 0.12860
0.19569 0.31383 0.37307 0.48564 0.48564 0.53094 0.54453 0.54453
0.55001 0.55307 0.55307 0.58606
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99994
1.99970 1.99431 1.97524 1.65414 1.65414 1.21291 1.04634 1.04634
0.97785 0.93973 0.93973 0.55961
ETOT 10 -33.485756706177 -1.556E-09 3.220E-12 1.423E-07 2.893E-06 2.069E-02
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 -9.80E-07 0.00E+00
1 0.00000000000E+00 -5.27868818211E-01 0.00000000000E+00
2 0.00000000000E+00 -1.95496830705E-03 0.00000000000E+00
3 0.00000000000E+00 6.47576072970E-03 0.00000000000E+00
4 0.00000000000E+00 5.72031993798E-01 0.00000000000E+00
5 0.00000000000E+00 -2.06932844541E-02 0.00000000000E+00
6 0.00000000000E+00 -1.42167782550E-02 0.00000000000E+00
7 0.00000000000E+00 -1.01252057497E-02 0.00000000000E+00
8 0.00000000000E+00 -3.64869955050E-03 0.00000000000E+00
prteigrs : about to open file t40o_TIM7_EIG
Fermi (or HOMO) energy (hartree) = 0.54824 Average Vxc (hartree)= -0.41054
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.17707 -0.13958 -0.12844 -0.09038 -0.05654 0.01569 0.03514 0.12860
0.19569 0.31383 0.37307 0.48564 0.48564 0.53094 0.54453 0.54453
0.55001 0.55307 0.55307 0.58606
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99994
1.99970 1.99431 1.97524 1.65414 1.65414 1.21291 1.04635 1.04635
0.97785 0.93972 0.93972 0.55962
ETOT 11 -33.485756706262 -8.475E-11 7.942E-14 2.251E-08 6.885E-07 2.069E-02
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 -9.92E-07 0.00E+00
1 0.00000000000E+00 -5.27868889322E-01 0.00000000000E+00
2 0.00000000000E+00 -1.95538214456E-03 0.00000000000E+00
3 0.00000000000E+00 6.47587544737E-03 0.00000000000E+00
4 0.00000000000E+00 5.72032155870E-01 0.00000000000E+00
5 0.00000000000E+00 -2.06925959962E-02 0.00000000000E+00
6 0.00000000000E+00 -1.42170821794E-02 0.00000000000E+00
7 0.00000000000E+00 -1.01247977458E-02 0.00000000000E+00
8 0.00000000000E+00 -3.64928392904E-03 0.00000000000E+00
prteigrs : about to open file t40o_TIM7_EIG
Fermi (or HOMO) energy (hartree) = 0.54824 Average Vxc (hartree)= -0.41054
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.17707 -0.13958 -0.12844 -0.09038 -0.05654 0.01569 0.03514 0.12860
0.19569 0.31383 0.37307 0.48564 0.48564 0.53094 0.54453 0.54453
0.55001 0.55307 0.55307 0.58606
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99994
1.99970 1.99431 1.97524 1.65414 1.65414 1.21291 1.04635 1.04635
0.97785 0.93972 0.93972 0.55962
At SCF step 11, forces are converged :
for the second time, max diff in force= 6.885E-07 < toldff= 1.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.58411538E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.39333497E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.58411538E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, itime: 7, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 30.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 30.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.5000000E+02
convergence: {deltae: -8.475E-11, res2: 2.251E-08, residm: 7.942E-14, diffor: 6.885E-07, }
etotal : -3.34857567E+01
entropy : 0.00000000E+00
fermie : 5.48240831E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.58411538E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -1.39333497E-02, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.58411538E-03, ]
pressure_GPa: 1.0557E+02
xred :
- [ 0.0000E+00, 3.3333E-01, 0.0000E+00, Si]
- [ 0.0000E+00, 4.3333E-01, 0.0000E+00, Si]
- [ 0.0000E+00, 5.3333E-01, 0.0000E+00, Si]
- [ 0.0000E+00, 6.3333E-01, 0.0000E+00, Si]
- [ 0.0000E+00, -2.1296E-01, 0.0000E+00, Si]
- [ 0.0000E+00, -7.7588E-02, 0.0000E+00, Si]
- [ 0.0000E+00, 1.9309E-01, 0.0000E+00, Si]
- [ 0.0000E+00, 6.1797E-02, 0.0000E+00, Si]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -5.27868889E-01, -0.00000000E+00, ]
- [ -0.00000000E+00, -1.95538214E-03, -0.00000000E+00, ]
- [ -0.00000000E+00, 6.47587545E-03, -0.00000000E+00, ]
- [ -0.00000000E+00, 5.72032156E-01, -0.00000000E+00, ]
- [ -0.00000000E+00, -2.06925960E-02, -0.00000000E+00, ]
- [ -0.00000000E+00, -1.42170822E-02, -0.00000000E+00, ]
- [ -0.00000000E+00, -1.01247977E-02, -0.00000000E+00, ]
- [ -0.00000000E+00, -3.64928393E-03, -0.00000000E+00, ]
force_length_stats: {min: 1.95538214E-03, max: 5.72032156E-01, mean: 1.44627008E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.34807175
2 2.00000 2.79853239
3 2.00000 2.61308626
4 2.00000 2.08389382
5 2.00000 1.74740340
6 2.00000 1.83303748
7 2.00000 1.85761709
8 2.00000 1.94511526
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 1.00000000000000E+01 0.00000000000000E+00
0.00000000000000E+00 1.30000000000000E+01 0.00000000000000E+00
0.00000000000000E+00 1.60000000000000E+01 0.00000000000000E+00
0.00000000000000E+00 1.90000000000000E+01 0.00000000000000E+00
0.00000000000000E+00 -6.38869996597620E+00 0.00000000000000E+00
0.00000000000000E+00 -2.32762939006003E+00 0.00000000000000E+00
0.00000000000000E+00 5.79283914017392E+00 0.00000000000000E+00
0.00000000000000E+00 1.85390971609009E+00 0.00000000000000E+00
Reduced coordinates (xred)
0.00000000000000E+00 3.33333333333333E-01 0.00000000000000E+00
0.00000000000000E+00 4.33333333333333E-01 0.00000000000000E+00
0.00000000000000E+00 5.33333333333333E-01 0.00000000000000E+00
0.00000000000000E+00 6.33333333333333E-01 0.00000000000000E+00
0.00000000000000E+00 -2.12956665532540E-01 0.00000000000000E+00
0.00000000000000E+00 -7.75876463353343E-02 0.00000000000000E+00
0.00000000000000E+00 1.93094638005797E-01 0.00000000000000E+00
0.00000000000000E+00 6.17969905363362E-02 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.06926E-02 7.88531E-03 (free atoms)
-0.00000000000000E+00 -5.27868889322097E-01 -0.00000000000000E+00
-0.00000000000000E+00 -1.95538214456367E-03 -0.00000000000000E+00
-0.00000000000000E+00 6.47587544736734E-03 -0.00000000000000E+00
-0.00000000000000E+00 5.72032155869722E-01 -0.00000000000000E+00
-0.00000000000000E+00 -2.06925959961770E-02 -0.00000000000000E+00
-0.00000000000000E+00 -1.42170821794338E-02 -0.00000000000000E+00
-0.00000000000000E+00 -1.01247977457804E-02 -0.00000000000000E+00
-0.00000000000000E+00 -3.64928392903719E-03 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 1.58360666796629E+01 0.00000000000000E+00
0.00000000000000E+00 5.86614643369102E-02 0.00000000000000E+00
-0.00000000000000E+00 -1.94276263421020E-01 -0.00000000000000E+00
-0.00000000000000E+00 -1.71609646760917E+01 -0.00000000000000E+00
0.00000000000000E+00 6.20777879885309E-01 0.00000000000000E+00
0.00000000000000E+00 4.26512465383014E-01 0.00000000000000E+00
0.00000000000000E+00 3.03743932373412E-01 0.00000000000000E+00
0.00000000000000E+00 1.09478517871116E-01 0.00000000000000E+00
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 3.52560E-04 1.32983E-04 (free atoms)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
-0.00000000000000E+00 -9.92622015512422E-05 -0.00000000000000E+00
-0.00000000000000E+00 -3.52560350616235E-04 -0.00000000000000E+00
-0.00000000000000E+00 -2.49781643682534E-05 -0.00000000000000E+00
-0.00000000000000E+00 -2.78276313433247E-04 -0.00000000000000E+00
Kinetic energy of ions (ekin) [Ha]= 5.43231657159676E-03
Total energy (etotal) [Ha]= -3.34857567062618E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-3.68787E-03
Relative =-1.10139E-04
--- Iteration: ( 8/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 8, icycle: 1, }
solver: {iscf: 7, nstep: 100, nline: 6, wfoptalg: 0, }
tolerances: {toldff: 1.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -33.433512885402 -3.343E+01 2.684E-09 1.224E+02 1.539E-02 1.539E-02
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 8.29E-06 0.00E+00
1 0.00000000000E+00 -5.42645033111E-01 0.00000000000E+00
2 0.00000000000E+00 7.62588422422E-03 0.00000000000E+00
3 0.00000000000E+00 1.01028561522E-03 0.00000000000E+00
4 0.00000000000E+00 5.80053643891E-01 0.00000000000E+00
5 0.00000000000E+00 -7.63383013979E-03 0.00000000000E+00
6 0.00000000000E+00 -1.48991687938E-02 0.00000000000E+00
7 0.00000000000E+00 -8.12322151563E-03 0.00000000000E+00
8 0.00000000000E+00 -1.53885601696E-02 0.00000000000E+00
prteigrs : about to open file t40o_TIM8_EIG
Fermi (or HOMO) energy (hartree) = 0.54875 Average Vxc (hartree)= -0.41067
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.17367 -0.14042 -0.12907 -0.09030 -0.05656 0.01729 0.03363 0.12846
0.19474 0.31438 0.37224 0.48916 0.48916 0.53087 0.54770 0.54770
0.55013 0.55013 0.55077 0.58461
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99995
1.99971 1.99431 1.97605 1.63206 1.63206 1.21981 1.01313 1.01313
0.98277 0.98277 0.97473 0.57952
ETOT 2 -33.327676629927 1.058E-01 3.153E-08 3.552E+02 3.773E-02 4.351E-02
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 -9.29E-06 0.00E+00
1 0.00000000000E+00 -5.11490346935E-01 0.00000000000E+00
2 0.00000000000E+00 -1.98348769451E-02 0.00000000000E+00
3 0.00000000000E+00 2.48573690734E-02 0.00000000000E+00
4 0.00000000000E+00 5.48798525849E-01 0.00000000000E+00
5 0.00000000000E+00 -4.35077438457E-02 0.00000000000E+00
6 0.00000000000E+00 1.21591493936E-02 0.00000000000E+00
7 0.00000000000E+00 -3.33244849146E-02 0.00000000000E+00
8 0.00000000000E+00 2.23424083247E-02 0.00000000000E+00
prteigrs : about to open file t40o_TIM8_EIG
Fermi (or HOMO) energy (hartree) = 0.54732 Average Vxc (hartree)= -0.41031
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.18270 -0.13968 -0.12684 -0.08921 -0.05604 0.01581 0.03454 0.12853
0.19620 0.31456 0.37291 0.47981 0.47981 0.53226 0.53975 0.53975
0.54780 0.55634 0.55634 0.59007
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99994
1.99969 1.99408 1.97477 1.68787 1.68787 1.18612 1.09438 1.09438
0.99398 0.88779 0.88779 0.51135
ETOT 3 -33.487583535899 -1.599E-01 8.360E-05 1.115E+00 2.773E-02 1.578E-02
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 7.02E-07 0.00E+00
1 0.00000000000E+00 -5.29681450012E-01 0.00000000000E+00
2 0.00000000000E+00 -2.87706140680E-03 0.00000000000E+00
3 0.00000000000E+00 7.06481379345E-03 0.00000000000E+00
4 0.00000000000E+00 5.65121048957E-01 0.00000000000E+00
5 0.00000000000E+00 -1.57806702405E-02 0.00000000000E+00
6 0.00000000000E+00 -9.10996912361E-03 0.00000000000E+00
7 0.00000000000E+00 -1.07037065420E-02 0.00000000000E+00
8 0.00000000000E+00 -4.03300542510E-03 0.00000000000E+00
prteigrs : about to open file t40o_TIM8_EIG
Fermi (or HOMO) energy (hartree) = 0.54878 Average Vxc (hartree)= -0.41055
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.17692 -0.13776 -0.12878 -0.08975 -0.05620 0.01691 0.03427 0.12874
0.19556 0.31472 0.37283 0.48574 0.48574 0.53173 0.54509 0.54509
0.54999 0.55397 0.55397 0.58672
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99994
1.99971 1.99427 1.97572 1.65728 1.65728 1.20997 1.04608 1.04608
0.98483 0.93523 0.93522 0.55840
ETOT 4 -33.488066725392 -4.832E-04 4.326E-07 1.059E-01 1.460E-03 1.692E-02
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 -1.45E-06 0.00E+00
1 0.00000000000E+00 -5.32072565680E-01 0.00000000000E+00
2 0.00000000000E+00 -1.67332270776E-03 0.00000000000E+00
3 0.00000000000E+00 5.60948818273E-03 0.00000000000E+00
4 0.00000000000E+00 5.67129620280E-01 0.00000000000E+00
5 0.00000000000E+00 -1.69237457785E-02 0.00000000000E+00
6 0.00000000000E+00 -7.68848471750E-03 0.00000000000E+00
7 0.00000000000E+00 -1.18081253198E-02 0.00000000000E+00
8 0.00000000000E+00 -2.57286425881E-03 0.00000000000E+00
prteigrs : about to open file t40o_TIM8_EIG
Fermi (or HOMO) energy (hartree) = 0.54860 Average Vxc (hartree)= -0.41057
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.17667 -0.13839 -0.12886 -0.09005 -0.05646 0.01678 0.03395 0.12852
0.19526 0.31445 0.37252 0.48603 0.48603 0.53142 0.54505 0.54505
0.54989 0.55352 0.55352 0.58621
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99995
1.99971 1.99428 1.97579 1.65389 1.65389 1.21143 1.04426 1.04425
0.98381 0.93854 0.93854 0.56169
ETOT 5 -33.488117551778 -5.083E-05 2.960E-08 6.404E-04 4.625E-04 1.667E-02
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 -7.86E-07 0.00E+00
1 0.00000000000E+00 -5.31275429149E-01 0.00000000000E+00
2 0.00000000000E+00 -2.27534710870E-03 0.00000000000E+00
3 0.00000000000E+00 5.92394400233E-03 0.00000000000E+00
4 0.00000000000E+00 5.66849129285E-01 0.00000000000E+00
5 0.00000000000E+00 -1.66730464349E-02 0.00000000000E+00
6 0.00000000000E+00 -8.15094774918E-03 0.00000000000E+00
7 0.00000000000E+00 -1.14602007656E-02 0.00000000000E+00
8 0.00000000000E+00 -2.93810207981E-03 0.00000000000E+00
prteigrs : about to open file t40o_TIM8_EIG
Fermi (or HOMO) energy (hartree) = 0.54855 Average Vxc (hartree)= -0.41056
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.17681 -0.13832 -0.12896 -0.09014 -0.05640 0.01676 0.03395 0.12849
0.19526 0.31443 0.37252 0.48589 0.48589 0.53143 0.54499 0.54499
0.54983 0.55351 0.55351 0.58616
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99995
1.99971 1.99427 1.97576 1.65456 1.65456 1.21073 1.04436 1.04436
0.98400 0.93803 0.93803 0.56169
ETOT 6 -33.488117533497 1.828E-08 2.100E-09 9.364E-04 8.792E-05 1.666E-02
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 -6.10E-07 0.00E+00
1 0.00000000000E+00 -5.31431901495E-01 0.00000000000E+00
2 0.00000000000E+00 -2.07502306060E-03 0.00000000000E+00
3 0.00000000000E+00 6.05924691022E-03 0.00000000000E+00
4 0.00000000000E+00 5.66693039151E-01 0.00000000000E+00
5 0.00000000000E+00 -1.66562174442E-02 0.00000000000E+00
6 0.00000000000E+00 -8.07456479333E-03 0.00000000000E+00
7 0.00000000000E+00 -1.15481159598E-02 0.00000000000E+00
8 0.00000000000E+00 -2.96646330888E-03 0.00000000000E+00
prteigrs : about to open file t40o_TIM8_EIG
Fermi (or HOMO) energy (hartree) = 0.54855 Average Vxc (hartree)= -0.41056
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.17680 -0.13834 -0.12894 -0.09014 -0.05639 0.01676 0.03396 0.12850
0.19526 0.31444 0.37252 0.48589 0.48589 0.53143 0.54500 0.54500
0.54983 0.55350 0.55350 0.58616
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99994
1.99971 1.99427 1.97576 1.65453 1.65453 1.21075 1.04426 1.04426
0.98395 0.93821 0.93821 0.56163
ETOT 7 -33.488118063670 -5.302E-07 7.632E-10 8.718E-05 4.295E-05 1.665E-02
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 -1.05E-06 0.00E+00
1 0.00000000000E+00 -5.31334140908E-01 0.00000000000E+00
2 0.00000000000E+00 -2.20508846624E-03 0.00000000000E+00
3 0.00000000000E+00 5.95631462503E-03 0.00000000000E+00
4 0.00000000000E+00 5.66803126532E-01 0.00000000000E+00
5 0.00000000000E+00 -1.66461371647E-02 0.00000000000E+00
6 0.00000000000E+00 -8.10494353576E-03 0.00000000000E+00
7 0.00000000000E+00 -1.15051623558E-02 0.00000000000E+00
8 0.00000000000E+00 -2.96396872688E-03 0.00000000000E+00
prteigrs : about to open file t40o_TIM8_EIG
Fermi (or HOMO) energy (hartree) = 0.54855 Average Vxc (hartree)= -0.41056
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.17680 -0.13833 -0.12895 -0.09014 -0.05639 0.01676 0.03395 0.12850
0.19526 0.31444 0.37252 0.48589 0.48589 0.53143 0.54500 0.54500
0.54983 0.55350 0.55350 0.58616
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99994
1.99971 1.99427 1.97576 1.65453 1.65453 1.21075 1.04429 1.04429
0.98395 0.93816 0.93816 0.56167
ETOT 8 -33.488118110410 -4.674E-08 6.045E-11 3.139E-05 1.139E-05 1.666E-02
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 -8.62E-07 0.00E+00
1 0.00000000000E+00 -5.31363852104E-01 0.00000000000E+00
2 0.00000000000E+00 -2.17190828149E-03 0.00000000000E+00
3 0.00000000000E+00 5.99001473559E-03 0.00000000000E+00
4 0.00000000000E+00 5.66772265715E-01 0.00000000000E+00
5 0.00000000000E+00 -1.66575269446E-02 0.00000000000E+00
6 0.00000000000E+00 -8.10675536723E-03 0.00000000000E+00
7 0.00000000000E+00 -1.15065046655E-02 0.00000000000E+00
8 0.00000000000E+00 -2.95573308819E-03 0.00000000000E+00
prteigrs : about to open file t40o_TIM8_EIG
Fermi (or HOMO) energy (hartree) = 0.54855 Average Vxc (hartree)= -0.41056
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.17680 -0.13833 -0.12895 -0.09014 -0.05639 0.01676 0.03395 0.12850
0.19526 0.31444 0.37253 0.48589 0.48589 0.53143 0.54500 0.54500
0.54983 0.55350 0.55350 0.58616
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99994
1.99971 1.99427 1.97576 1.65454 1.65454 1.21074 1.04431 1.04431
0.98396 0.93813 0.93813 0.56168
ETOT 9 -33.488118124769 -1.436E-08 8.054E-12 4.542E-07 8.605E-06 1.666E-02
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 -8.80E-07 0.00E+00
1 0.00000000000E+00 -5.31356482517E-01 0.00000000000E+00
2 0.00000000000E+00 -2.17606569214E-03 0.00000000000E+00
3 0.00000000000E+00 5.98309077018E-03 0.00000000000E+00
4 0.00000000000E+00 5.66774112602E-01 0.00000000000E+00
5 0.00000000000E+00 -1.66627269513E-02 0.00000000000E+00
6 0.00000000000E+00 -8.09814994111E-03 0.00000000000E+00
7 0.00000000000E+00 -1.15141776405E-02 0.00000000000E+00
8 0.00000000000E+00 -2.94960063031E-03 0.00000000000E+00
prteigrs : about to open file t40o_TIM8_EIG
Fermi (or HOMO) energy (hartree) = 0.54855 Average Vxc (hartree)= -0.41056
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.17681 -0.13833 -0.12895 -0.09014 -0.05639 0.01676 0.03395 0.12850
0.19526 0.31444 0.37253 0.48589 0.48589 0.53143 0.54500 0.54500
0.54983 0.55350 0.55350 0.58616
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99994
1.99971 1.99427 1.97576 1.65454 1.65454 1.21074 1.04432 1.04432
0.98396 0.93812 0.93812 0.56167
ETOT 10 -33.488118124995 -2.261E-10 3.961E-13 6.659E-08 8.808E-07 1.666E-02
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 -8.79E-07 0.00E+00
1 0.00000000000E+00 -5.31356728838E-01 0.00000000000E+00
2 0.00000000000E+00 -2.17773701234E-03 0.00000000000E+00
3 0.00000000000E+00 5.98739730219E-03 0.00000000000E+00
4 0.00000000000E+00 5.66771433600E-01 0.00000000000E+00
5 0.00000000000E+00 -1.66629631334E-02 0.00000000000E+00
6 0.00000000000E+00 -8.09888564084E-03 0.00000000000E+00
7 0.00000000000E+00 -1.15132968850E-02 0.00000000000E+00
8 0.00000000000E+00 -2.94921939244E-03 0.00000000000E+00
prteigrs : about to open file t40o_TIM8_EIG
Fermi (or HOMO) energy (hartree) = 0.54855 Average Vxc (hartree)= -0.41056
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.17680 -0.13833 -0.12895 -0.09014 -0.05639 0.01676 0.03395 0.12850
0.19526 0.31444 0.37253 0.48589 0.48589 0.53143 0.54500 0.54500
0.54983 0.55350 0.55350 0.58616
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99994
1.99971 1.99427 1.97576 1.65454 1.65454 1.21074 1.04432 1.04432
0.98396 0.93811 0.93811 0.56166
At SCF step 10, forces are converged :
for the second time, max diff in force= 8.808E-07 < toldff= 1.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.58896293E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.39205994E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.58896293E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, itime: 8, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 30.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 30.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.5000000E+02
convergence: {deltae: -2.261E-10, res2: 6.659E-08, residm: 3.961E-13, diffor: 8.808E-07, }
etotal : -3.34881181E+01
entropy : 0.00000000E+00
fermie : 5.48547626E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.58896293E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -1.39205994E-02, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.58896293E-03, ]
pressure_GPa: 1.0535E+02
xred :
- [ 0.0000E+00, 3.3333E-01, 0.0000E+00, Si]
- [ 0.0000E+00, 4.3333E-01, 0.0000E+00, Si]
- [ 0.0000E+00, 5.3333E-01, 0.0000E+00, Si]
- [ 0.0000E+00, 6.3333E-01, 0.0000E+00, Si]
- [ 0.0000E+00, -2.1486E-01, 0.0000E+00, Si]
- [ 0.0000E+00, -8.0242E-02, 0.0000E+00, Si]
- [ 0.0000E+00, 1.9231E-01, 0.0000E+00, Si]
- [ 0.0000E+00, 6.0254E-02, 0.0000E+00, Si]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -5.31356729E-01, -0.00000000E+00, ]
- [ -0.00000000E+00, -2.17773701E-03, -0.00000000E+00, ]
- [ -0.00000000E+00, 5.98739730E-03, -0.00000000E+00, ]
- [ -0.00000000E+00, 5.66771434E-01, -0.00000000E+00, ]
- [ -0.00000000E+00, -1.66629631E-02, -0.00000000E+00, ]
- [ -0.00000000E+00, -8.09888564E-03, -0.00000000E+00, ]
- [ -0.00000000E+00, -1.15132969E-02, -0.00000000E+00, ]
- [ -0.00000000E+00, -2.94921939E-03, -0.00000000E+00, ]
force_length_stats: {min: 2.17773701E-03, max: 5.66771434E-01, mean: 1.43189708E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.34246277
2 2.00000 2.79960026
3 2.00000 2.61197287
4 2.00000 2.09148487
5 2.00000 1.66212887
6 2.00000 1.85182697
7 2.00000 1.84318154
8 2.00000 1.84296582
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 1.00000000000000E+01 0.00000000000000E+00
0.00000000000000E+00 1.30000000000000E+01 0.00000000000000E+00
0.00000000000000E+00 1.60000000000000E+01 0.00000000000000E+00
0.00000000000000E+00 1.90000000000000E+01 0.00000000000000E+00
0.00000000000000E+00 -6.44569875430181E+00 0.00000000000000E+00
0.00000000000000E+00 -2.40725131775611E+00 0.00000000000000E+00
0.00000000000000E+00 5.76918089515243E+00 0.00000000000000E+00
0.00000000000000E+00 1.80762833169813E+00 0.00000000000000E+00
Reduced coordinates (xred)
0.00000000000000E+00 3.33333333333333E-01 0.00000000000000E+00
0.00000000000000E+00 4.33333333333333E-01 0.00000000000000E+00
0.00000000000000E+00 5.33333333333333E-01 0.00000000000000E+00
0.00000000000000E+00 6.33333333333333E-01 0.00000000000000E+00
0.00000000000000E+00 -2.14856625143394E-01 0.00000000000000E+00
0.00000000000000E+00 -8.02417105918702E-02 0.00000000000000E+00
0.00000000000000E+00 1.92306029838414E-01 0.00000000000000E+00
0.00000000000000E+00 6.02542777232710E-02 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.66630E-02 6.35413E-03 (free atoms)
-0.00000000000000E+00 -5.31356728837757E-01 -0.00000000000000E+00
-0.00000000000000E+00 -2.17773701234192E-03 -0.00000000000000E+00
-0.00000000000000E+00 5.98739730218791E-03 -0.00000000000000E+00
-0.00000000000000E+00 5.66771433599678E-01 -0.00000000000000E+00
-0.00000000000000E+00 -1.66629631334398E-02 -0.00000000000000E+00
-0.00000000000000E+00 -8.09888564084247E-03 -0.00000000000000E+00
-0.00000000000000E+00 -1.15132968850410E-02 -0.00000000000000E+00
-0.00000000000000E+00 -2.94921939244373E-03 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 1.59407018651327E+01 0.00000000000000E+00
0.00000000000000E+00 6.53321103702577E-02 0.00000000000000E+00
-0.00000000000000E+00 -1.79621919065637E-01 -0.00000000000000E+00
-0.00000000000000E+00 -1.70031430079903E+01 -0.00000000000000E+00
0.00000000000000E+00 4.99888894003193E-01 0.00000000000000E+00
0.00000000000000E+00 2.42966569225274E-01 0.00000000000000E+00
0.00000000000000E+00 3.45398906551231E-01 0.00000000000000E+00
0.00000000000000E+00 8.84765817733120E-02 0.00000000000000E+00
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 2.71361E-04 1.03005E-04 (free atoms)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
-0.00000000000000E+00 -1.50390375457273E-04 -0.00000000000000E+00
-0.00000000000000E+00 -2.71361191225867E-04 -0.00000000000000E+00
-0.00000000000000E+00 -4.84844158119036E-05 -0.00000000000000E+00
-0.00000000000000E+00 -1.69455231580498E-04 -0.00000000000000E+00
Kinetic energy of ions (ekin) [Ha]= 3.25918348553025E-03
Total energy (etotal) [Ha]= -3.34881181249951E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-2.36142E-03
Relative =-7.05176E-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: 100, nline: 6, wfoptalg: 0, }
tolerances: {toldff: 1.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -33.463677159983 -3.346E+01 2.404E-09 5.884E+01 1.067E-02 1.067E-02
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 1.57E-05 0.00E+00
1 0.00000000000E+00 -5.46485343700E-01 0.00000000000E+00
2 0.00000000000E+00 6.01298199437E-03 0.00000000000E+00
3 0.00000000000E+00 6.70704919854E-04 0.00000000000E+00
4 0.00000000000E+00 5.72223473049E-01 0.00000000000E+00
5 0.00000000000E+00 -5.53892773200E-03 0.00000000000E+00
6 0.00000000000E+00 -1.00212872746E-02 0.00000000000E+00
7 0.00000000000E+00 -6.18962085743E-03 0.00000000000E+00
8 0.00000000000E+00 -1.06719804000E-02 0.00000000000E+00
prteigrs : about to open file t40o_TIM9_EIG
Fermi (or HOMO) energy (hartree) = 0.54899 Average Vxc (hartree)= -0.41068
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.17394 -0.13897 -0.12940 -0.09021 -0.05639 0.01795 0.03269 0.12838
0.19448 0.31503 0.37173 0.48887 0.48887 0.53132 0.54729 0.54729
0.55048 0.55160 0.55160 0.58465
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99995
1.99972 1.99425 1.97649 1.63603 1.63603 1.21740 1.02120 1.02120
0.98139 0.96740 0.96740 0.58156
ETOT 2 -33.416417328372 4.726E-02 4.378E-09 1.648E+02 1.978E-02 2.374E-02
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 -2.00E-05 0.00E+00
1 0.00000000000E+00 -5.16513581474E-01 0.00000000000E+00
2 0.00000000000E+00 -1.96800320877E-02 0.00000000000E+00
3 0.00000000000E+00 1.94854766920E-02 0.00000000000E+00
4 0.00000000000E+00 5.45962953787E-01 0.00000000000E+00
5 0.00000000000E+00 -2.37396478786E-02 0.00000000000E+00
6 0.00000000000E+00 1.98388819291E-03 0.00000000000E+00
7 0.00000000000E+00 -1.66112966514E-02 0.00000000000E+00
8 0.00000000000E+00 9.11223942013E-03 0.00000000000E+00
prteigrs : about to open file t40o_TIM9_EIG
Fermi (or HOMO) energy (hartree) = 0.54787 Average Vxc (hartree)= -0.41039
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.18155 -0.13700 -0.12853 -0.08958 -0.05588 0.01656 0.03365 0.12832
0.19565 0.31527 0.37232 0.48094 0.48094 0.53239 0.54134 0.54134
0.54808 0.55658 0.55658 0.58887
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99994
1.99970 1.99405 1.97547 1.68406 1.68406 1.19120 1.08144 1.08144
0.99743 0.89153 0.89153 0.52814
ETOT 3 -33.489393166852 -7.298E-02 3.594E-05 4.663E-01 1.571E-02 8.032E-03
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 6.38E-07 0.00E+00
1 0.00000000000E+00 -5.34248346904E-01 0.00000000000E+00
2 0.00000000000E+00 -3.02730517853E-03 0.00000000000E+00
3 0.00000000000E+00 5.89925975104E-03 0.00000000000E+00
4 0.00000000000E+00 5.60532024150E-01 0.00000000000E+00
5 0.00000000000E+00 -8.03159084124E-03 0.00000000000E+00
6 0.00000000000E+00 -7.23605928583E-03 0.00000000000E+00
7 0.00000000000E+00 -7.34175662368E-03 0.00000000000E+00
8 0.00000000000E+00 -6.54622506828E-03 0.00000000000E+00
prteigrs : about to open file t40o_TIM9_EIG
Fermi (or HOMO) energy (hartree) = 0.54895 Average Vxc (hartree)= -0.41058
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.17656 -0.13708 -0.12912 -0.08966 -0.05611 0.01760 0.03330 0.12861
0.19510 0.31535 0.37219 0.48610 0.48610 0.53193 0.54546 0.54546
0.54989 0.55409 0.55409 0.58662
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99995
1.99971 1.99420 1.97620 1.65593 1.65593 1.20963 1.04369 1.04369
0.98834 0.93583 0.93582 0.56109
ETOT 4 -33.489616740458 -2.236E-04 3.179E-07 8.573E-02 1.681E-03 9.435E-03
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 -2.98E-07 0.00E+00
1 0.00000000000E+00 -5.35834668082E-01 0.00000000000E+00
2 0.00000000000E+00 -2.31180085514E-03 0.00000000000E+00
3 0.00000000000E+00 5.09327530357E-03 0.00000000000E+00
4 0.00000000000E+00 5.61652761297E-01 0.00000000000E+00
5 0.00000000000E+00 -9.43483719239E-03 0.00000000000E+00
6 0.00000000000E+00 -6.06703512344E-03 0.00000000000E+00
7 0.00000000000E+00 -8.23274870816E-03 0.00000000000E+00
8 0.00000000000E+00 -4.86494663921E-03 0.00000000000E+00
prteigrs : about to open file t40o_TIM9_EIG
Fermi (or HOMO) energy (hartree) = 0.54880 Average Vxc (hartree)= -0.41059
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.17649 -0.13749 -0.12920 -0.08989 -0.05631 0.01749 0.03305 0.12842
0.19488 0.31513 0.37197 0.48619 0.48619 0.53172 0.54535 0.54535
0.54976 0.55385 0.55385 0.58627
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99995
1.99971 1.99421 1.97624 1.65417 1.65417 1.21027 1.04313 1.04313
0.98798 0.93695 0.93695 0.56313
ETOT 5 -33.489656106123 -3.937E-05 2.372E-08 2.341E-03 3.641E-04 9.256E-03
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 -2.44E-07 0.00E+00
1 0.00000000000E+00 -5.35191595716E-01 0.00000000000E+00
2 0.00000000000E+00 -2.67256220036E-03 0.00000000000E+00
3 0.00000000000E+00 5.26441900148E-03 0.00000000000E+00
4 0.00000000000E+00 5.61454806061E-01 0.00000000000E+00
5 0.00000000000E+00 -9.25626824905E-03 0.00000000000E+00
6 0.00000000000E+00 -6.43118327763E-03 0.00000000000E+00
7 0.00000000000E+00 -7.99635029579E-03 0.00000000000E+00
8 0.00000000000E+00 -5.17126532437E-03 0.00000000000E+00
prteigrs : about to open file t40o_TIM9_EIG
Fermi (or HOMO) energy (hartree) = 0.54877 Average Vxc (hartree)= -0.41058
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.17661 -0.13741 -0.12927 -0.08994 -0.05628 0.01747 0.03305 0.12841
0.19489 0.31512 0.37197 0.48607 0.48607 0.53173 0.54530 0.54530
0.54971 0.55387 0.55387 0.58626
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99995
1.99971 1.99421 1.97622 1.65484 1.65484 1.20980 1.04330 1.04330
0.98821 0.93635 0.93635 0.56294
ETOT 6 -33.489657138224 -1.032E-06 2.149E-09 3.937E-04 8.222E-05 9.228E-03
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 -7.96E-07 0.00E+00
1 0.00000000000E+00 -5.35229007444E-01 0.00000000000E+00
2 0.00000000000E+00 -2.67356618431E-03 0.00000000000E+00
3 0.00000000000E+00 5.32471205096E-03 0.00000000000E+00
4 0.00000000000E+00 5.61407750906E-01 0.00000000000E+00
5 0.00000000000E+00 -9.22803239124E-03 0.00000000000E+00
6 0.00000000000E+00 -6.34895847564E-03 0.00000000000E+00
7 0.00000000000E+00 -8.06598618899E-03 0.00000000000E+00
8 0.00000000000E+00 -5.18691227339E-03 0.00000000000E+00
prteigrs : about to open file t40o_TIM9_EIG
Fermi (or HOMO) energy (hartree) = 0.54877 Average Vxc (hartree)= -0.41058
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.17659 -0.13743 -0.12925 -0.08994 -0.05627 0.01748 0.03306 0.12841
0.19489 0.31513 0.37197 0.48609 0.48609 0.53173 0.54531 0.54531
0.54972 0.55385 0.55385 0.58626
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99995
1.99971 1.99421 1.97622 1.65475 1.65475 1.20985 1.04320 1.04320
0.98813 0.93657 0.93657 0.56292
ETOT 7 -33.489657323972 -1.857E-07 2.830E-10 8.953E-06 3.358E-05 9.227E-03
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 -7.30E-07 0.00E+00
1 0.00000000000E+00 -5.35227415195E-01 0.00000000000E+00
2 0.00000000000E+00 -2.67760294288E-03 0.00000000000E+00
3 0.00000000000E+00 5.31425203476E-03 0.00000000000E+00
4 0.00000000000E+00 5.61413346148E-01 0.00000000000E+00
5 0.00000000000E+00 -9.22700938750E-03 0.00000000000E+00
6 0.00000000000E+00 -6.37888763280E-03 0.00000000000E+00
7 0.00000000000E+00 -8.03240238961E-03 0.00000000000E+00
8 0.00000000000E+00 -5.18428063491E-03 0.00000000000E+00
prteigrs : about to open file t40o_TIM9_EIG
Fermi (or HOMO) energy (hartree) = 0.54877 Average Vxc (hartree)= -0.41058
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.17660 -0.13742 -0.12926 -0.08994 -0.05627 0.01748 0.03305 0.12841
0.19489 0.31513 0.37197 0.48608 0.48608 0.53173 0.54531 0.54531
0.54972 0.55386 0.55386 0.58626
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99995
1.99971 1.99421 1.97622 1.65477 1.65477 1.20983 1.04325 1.04325
0.98815 0.93648 0.93648 0.56293
ETOT 8 -33.489657329786 -5.814E-09 1.820E-11 5.438E-06 9.198E-06 9.231E-03
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 -6.86E-07 0.00E+00
1 0.00000000000E+00 -5.35228248750E-01 0.00000000000E+00
2 0.00000000000E+00 -2.67023344921E-03 0.00000000000E+00
3 0.00000000000E+00 5.31458470155E-03 0.00000000000E+00
4 0.00000000000E+00 5.61409842718E-01 0.00000000000E+00
5 0.00000000000E+00 -9.23111553051E-03 0.00000000000E+00
6 0.00000000000E+00 -6.37137217025E-03 0.00000000000E+00
7 0.00000000000E+00 -8.04160044018E-03 0.00000000000E+00
8 0.00000000000E+00 -5.18185707992E-03 0.00000000000E+00
prteigrs : about to open file t40o_TIM9_EIG
Fermi (or HOMO) energy (hartree) = 0.54877 Average Vxc (hartree)= -0.41058
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.17660 -0.13742 -0.12926 -0.08993 -0.05627 0.01748 0.03305 0.12841
0.19489 0.31513 0.37197 0.48608 0.48608 0.53173 0.54531 0.54531
0.54972 0.55386 0.55386 0.58626
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99995
1.99971 1.99421 1.97622 1.65478 1.65478 1.20983 1.04325 1.04325
0.98815 0.93648 0.93648 0.56292
ETOT 9 -33.489657331891 -2.105E-09 1.797E-12 3.641E-07 1.583E-06 9.232E-03
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 -7.16E-07 0.00E+00
1 0.00000000000E+00 -5.35221656143E-01 0.00000000000E+00
2 0.00000000000E+00 -2.67951659285E-03 0.00000000000E+00
3 0.00000000000E+00 5.31335133950E-03 0.00000000000E+00
4 0.00000000000E+00 5.61412228062E-01 0.00000000000E+00
5 0.00000000000E+00 -9.23192876889E-03 0.00000000000E+00
6 0.00000000000E+00 -6.37048134276E-03 0.00000000000E+00
7 0.00000000000E+00 -8.04172199054E-03 0.00000000000E+00
8 0.00000000000E+00 -5.18027456441E-03 0.00000000000E+00
prteigrs : about to open file t40o_TIM9_EIG
Fermi (or HOMO) energy (hartree) = 0.54877 Average Vxc (hartree)= -0.41058
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.17660 -0.13742 -0.12926 -0.08993 -0.05627 0.01748 0.03305 0.12841
0.19489 0.31513 0.37197 0.48608 0.48608 0.53173 0.54531 0.54531
0.54972 0.55386 0.55386 0.58626
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99995
1.99971 1.99421 1.97622 1.65478 1.65478 1.20983 1.04326 1.04326
0.98815 0.93648 0.93648 0.56292
At SCF step 9, forces are converged :
for the second time, max diff in force= 1.583E-06 < toldff= 1.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.59314014E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.39149399E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.59314014E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, itime: 9, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 30.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 30.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.5000000E+02
convergence: {deltae: -2.105E-09, res2: 3.641E-07, residm: 1.797E-12, diffor: 1.583E-06, }
etotal : -3.34896573E+01
entropy : 0.00000000E+00
fermie : 5.48771854E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.59314014E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -1.39149399E-02, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.59314014E-03, ]
pressure_GPa: 1.0522E+02
xred :
- [ 0.0000E+00, 3.3333E-01, 0.0000E+00, Si]
- [ 0.0000E+00, 4.3333E-01, 0.0000E+00, Si]
- [ 0.0000E+00, 5.3333E-01, 0.0000E+00, Si]
- [ 0.0000E+00, 6.3333E-01, 0.0000E+00, Si]
- [ 0.0000E+00, -2.1672E-01, 0.0000E+00, Si]
- [ 0.0000E+00, -8.2072E-02, 0.0000E+00, Si]
- [ 0.0000E+00, 1.9129E-01, 0.0000E+00, Si]
- [ 0.0000E+00, 5.9274E-02, 0.0000E+00, Si]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -5.35221656E-01, -0.00000000E+00, ]
- [ -0.00000000E+00, -2.67951659E-03, -0.00000000E+00, ]
- [ -0.00000000E+00, 5.31335134E-03, -0.00000000E+00, ]
- [ -0.00000000E+00, 5.61412228E-01, -0.00000000E+00, ]
- [ -0.00000000E+00, -9.23192877E-03, -0.00000000E+00, ]
- [ -0.00000000E+00, -6.37048134E-03, -0.00000000E+00, ]
- [ -0.00000000E+00, -8.04172199E-03, -0.00000000E+00, ]
- [ -0.00000000E+00, -5.18027456E-03, -0.00000000E+00, ]
force_length_stats: {min: 2.67951659E-03, max: 5.61412228E-01, mean: 1.41681395E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.33556617
2 2.00000 2.80094022
3 2.00000 2.61073151
4 2.00000 2.09938517
5 2.00000 1.67747170
6 2.00000 1.81722486
7 2.00000 1.85932345
8 2.00000 1.86494729
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 1.00000000000000E+01 0.00000000000000E+00
0.00000000000000E+00 1.30000000000000E+01 0.00000000000000E+00
0.00000000000000E+00 1.60000000000000E+01 0.00000000000000E+00
0.00000000000000E+00 1.90000000000000E+01 0.00000000000000E+00
0.00000000000000E+00 -6.50165679653444E+00 0.00000000000000E+00
0.00000000000000E+00 -2.46217438094439E+00 0.00000000000000E+00
0.00000000000000E+00 5.73874409261213E+00 0.00000000000000E+00
0.00000000000000E+00 1.77822650820218E+00 0.00000000000000E+00
Reduced coordinates (xred)
0.00000000000000E+00 3.33333333333333E-01 0.00000000000000E+00
0.00000000000000E+00 4.33333333333333E-01 0.00000000000000E+00
0.00000000000000E+00 5.33333333333333E-01 0.00000000000000E+00
0.00000000000000E+00 6.33333333333333E-01 0.00000000000000E+00
0.00000000000000E+00 -2.16721893217815E-01 0.00000000000000E+00
0.00000000000000E+00 -8.20724793648131E-02 0.00000000000000E+00
0.00000000000000E+00 1.91291469753738E-01 0.00000000000000E+00
0.00000000000000E+00 5.92742169400726E-02 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 9.23193E-03 4.25555E-03 (free atoms)
-0.00000000000000E+00 -5.35221656142511E-01 -0.00000000000000E+00
-0.00000000000000E+00 -2.67951659285154E-03 -0.00000000000000E+00
-0.00000000000000E+00 5.31335133949990E-03 -0.00000000000000E+00
-0.00000000000000E+00 5.61412228062474E-01 -0.00000000000000E+00
-0.00000000000000E+00 -9.23192876889110E-03 -0.00000000000000E+00
-0.00000000000000E+00 -6.37048134276243E-03 -0.00000000000000E+00
-0.00000000000000E+00 -8.04172199054318E-03 -0.00000000000000E+00
-0.00000000000000E+00 -5.18027456441449E-03 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 1.60566496842753E+01 0.00000000000000E+00
0.00000000000000E+00 8.03854977855462E-02 0.00000000000000E+00
-0.00000000000000E+00 -1.59400540184997E-01 -0.00000000000000E+00
-0.00000000000000E+00 -1.68423668418742E+01 -0.00000000000000E+00
0.00000000000000E+00 2.76957863066733E-01 0.00000000000000E+00
0.00000000000000E+00 1.91114440282873E-01 0.00000000000000E+00
0.00000000000000E+00 2.41251659716295E-01 0.00000000000000E+00
0.00000000000000E+00 1.55408236932435E-01 0.00000000000000E+00
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 1.87903E-04 8.20542E-05 (free atoms)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
-0.00000000000000E+00 -1.70123983811488E-04 -0.00000000000000E+00
-0.00000000000000E+00 -1.87902653698330E-04 -0.00000000000000E+00
-0.00000000000000E+00 -8.16288525007977E-05 -0.00000000000000E+00
-0.00000000000000E+00 -9.94075223876406E-05 -0.00000000000000E+00
Kinetic energy of ions (ekin) [Ha]= 2.06821245983918E-03
Total energy (etotal) [Ha]= -3.34896573318910E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.53921E-03
Relative =-4.59617E-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: 100, nline: 6, wfoptalg: 0, }
tolerances: {toldff: 1.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -33.475540596708 -3.348E+01 1.600E-09 3.400E+01 9.827E-03 9.827E-03
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 1.41E-05 0.00E+00
1 0.00000000000E+00 -5.48286389673E-01 0.00000000000E+00
2 0.00000000000E+00 4.01304017151E-03 0.00000000000E+00
3 0.00000000000E+00 7.16750049449E-04 0.00000000000E+00
4 0.00000000000E+00 5.65845949411E-01 0.00000000000E+00
5 0.00000000000E+00 -1.31766431595E-03 0.00000000000E+00
6 0.00000000000E+00 -7.53445075970E-03 0.00000000000E+00
7 0.00000000000E+00 -3.61022421987E-03 0.00000000000E+00
8 0.00000000000E+00 -9.82701066362E-03 0.00000000000E+00
prteigrs : about to open file t40o_TIM10_EIG
Fermi (or HOMO) energy (hartree) = 0.54909 Average Vxc (hartree)= -0.41067
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.17427 -0.13820 -0.12949 -0.09004 -0.05634 0.01831 0.03219 0.12834
0.19432 0.31546 0.37143 0.48851 0.48851 0.53153 0.54706 0.54706
0.55031 0.55230 0.55230 0.58499
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99995
1.99972 1.99420 1.97672 1.63945 1.63945 1.21611 1.02534 1.02534
0.98479 0.95989 0.95989 0.57915
ETOT 2 -33.450172790664 2.537E-02 1.330E-09 9.146E+01 1.141E-02 1.137E-02
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 -1.90E-05 0.00E+00
1 0.00000000000E+00 -5.22620110465E-01 0.00000000000E+00
2 0.00000000000E+00 -1.76791716234E-02 0.00000000000E+00
3 0.00000000000E+00 1.55419061260E-02 0.00000000000E+00
4 0.00000000000E+00 5.44324680537E-01 0.00000000000E+00
5 0.00000000000E+00 -1.13715863980E-02 0.00000000000E+00
6 0.00000000000E+00 -2.61171618117E-03 0.00000000000E+00
7 0.00000000000E+00 -7.17193610635E-03 0.00000000000E+00
8 0.00000000000E+00 1.58793411052E-03 0.00000000000E+00
prteigrs : about to open file t40o_TIM10_EIG
Fermi (or HOMO) energy (hartree) = 0.54820 Average Vxc (hartree)= -0.41044
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.18053 -0.13573 -0.12948 -0.08968 -0.05585 0.01713 0.03303 0.12824
0.19529 0.31565 0.37194 0.48196 0.48196 0.53244 0.54237 0.54237
0.54833 0.55642 0.55642 0.58822
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99994
1.99971 1.99405 1.97590 1.67943 1.67943 1.19449 1.07283 1.07283
0.99841 0.89764 0.89764 0.53772
ETOT 3 -33.490365415772 -4.019E-02 2.042E-05 2.138E-01 9.567E-03 7.979E-03
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 4.11E-07 0.00E+00
1 0.00000000000E+00 -5.38370706055E-01 0.00000000000E+00
2 0.00000000000E+00 -3.07134434273E-03 0.00000000000E+00
3 0.00000000000E+00 5.02884772767E-03 0.00000000000E+00
4 0.00000000000E+00 5.56768000939E-01 0.00000000000E+00
5 0.00000000000E+00 -2.19809645327E-03 0.00000000000E+00
6 0.00000000000E+00 -6.47951110662E-03 0.00000000000E+00
7 0.00000000000E+00 -3.69788802780E-03 0.00000000000E+00
8 0.00000000000E+00 -7.97930268114E-03 0.00000000000E+00
prteigrs : about to open file t40o_TIM10_EIG
Fermi (or HOMO) energy (hartree) = 0.54905 Average Vxc (hartree)= -0.41059
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.17635 -0.13665 -0.12936 -0.08962 -0.05609 0.01803 0.03270 0.12852
0.19482 0.31571 0.37180 0.48630 0.48630 0.53204 0.54565 0.54565
0.54982 0.55419 0.55419 0.58655
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99995
1.99971 1.99416 1.97648 1.65520 1.65520 1.20951 1.04251 1.04251
0.99034 0.93579 0.93579 0.56286
ETOT 4 -33.490453646176 -8.823E-05 1.799E-07 6.597E-02 1.334E-03 6.645E-03
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 -1.01E-06 0.00E+00
1 0.00000000000E+00 -5.39070753357E-01 0.00000000000E+00
2 0.00000000000E+00 -2.91340741947E-03 0.00000000000E+00
3 0.00000000000E+00 4.51583014084E-03 0.00000000000E+00
4 0.00000000000E+00 5.57405129543E-01 0.00000000000E+00
5 0.00000000000E+00 -3.32354855066E-03 0.00000000000E+00
6 0.00000000000E+00 -5.64554942067E-03 0.00000000000E+00
7 0.00000000000E+00 -4.32285003298E-03 0.00000000000E+00
8 0.00000000000E+00 -6.64485090299E-03 0.00000000000E+00
prteigrs : about to open file t40o_TIM10_EIG
Fermi (or HOMO) energy (hartree) = 0.54891 Average Vxc (hartree)= -0.41059
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.17640 -0.13690 -0.12946 -0.08979 -0.05623 0.01792 0.03251 0.12837
0.19466 0.31555 0.37163 0.48627 0.48627 0.53189 0.54551 0.54551
0.54969 0.55404 0.55404 0.58631
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99995
1.99972 1.99417 1.97650 1.65444 1.65444 1.20967 1.04249 1.04249
0.99026 0.93600 0.93600 0.56389
ETOT 5 -33.490484033857 -3.039E-05 1.668E-08 2.082E-03 3.296E-04 6.974E-03
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 -1.86E-07 0.00E+00
1 0.00000000000E+00 -5.38645059898E-01 0.00000000000E+00
2 0.00000000000E+00 -3.11321755684E-03 0.00000000000E+00
3 0.00000000000E+00 4.72026960318E-03 0.00000000000E+00
4 0.00000000000E+00 5.57196709933E-01 0.00000000000E+00
5 0.00000000000E+00 -3.10494249851E-03 0.00000000000E+00
6 0.00000000000E+00 -5.97389003375E-03 0.00000000000E+00
7 0.00000000000E+00 -4.10546100669E-03 0.00000000000E+00
8 0.00000000000E+00 -6.97440854193E-03 0.00000000000E+00
prteigrs : about to open file t40o_TIM10_EIG
Fermi (or HOMO) energy (hartree) = 0.54890 Average Vxc (hartree)= -0.41059
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.17648 -0.13684 -0.12950 -0.08982 -0.05621 0.01791 0.03252 0.12837
0.19466 0.31554 0.37164 0.48618 0.48618 0.53189 0.54548 0.54548
0.54966 0.55406 0.55406 0.58631
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99995
1.99971 1.99416 1.97648 1.65494 1.65494 1.20938 1.04263 1.04263
0.99040 0.93556 0.93556 0.56366
ETOT 6 -33.490484930756 -8.969E-07 1.507E-09 3.114E-04 8.025E-05 6.965E-03
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 -7.49E-07 0.00E+00
1 0.00000000000E+00 -5.38632331261E-01 0.00000000000E+00
2 0.00000000000E+00 -3.15129027820E-03 0.00000000000E+00
3 0.00000000000E+00 4.72481757215E-03 0.00000000000E+00
4 0.00000000000E+00 5.57184541078E-01 0.00000000000E+00
5 0.00000000000E+00 -3.09806336576E-03 0.00000000000E+00
6 0.00000000000E+00 -5.89363935114E-03 0.00000000000E+00
7 0.00000000000E+00 -4.16922920449E-03 0.00000000000E+00
8 0.00000000000E+00 -6.96480518988E-03 0.00000000000E+00
prteigrs : about to open file t40o_TIM10_EIG
Fermi (or HOMO) energy (hartree) = 0.54890 Average Vxc (hartree)= -0.41059
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.17647 -0.13686 -0.12949 -0.08982 -0.05621 0.01791 0.03252 0.12837
0.19466 0.31555 0.37164 0.48619 0.48619 0.53189 0.54549 0.54549
0.54967 0.55405 0.55405 0.58632
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99995
1.99971 1.99416 1.97648 1.65489 1.65489 1.20941 1.04256 1.04256
0.99035 0.93572 0.93572 0.56361
ETOT 7 -33.490485070165 -1.394E-07 1.480E-10 8.769E-06 2.505E-05 6.966E-03
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 -5.24E-07 0.00E+00
1 0.00000000000E+00 -5.38646892848E-01 0.00000000000E+00
2 0.00000000000E+00 -3.13758848608E-03 0.00000000000E+00
3 0.00000000000E+00 4.75241299338E-03 0.00000000000E+00
4 0.00000000000E+00 5.57158117840E-01 0.00000000000E+00
5 0.00000000000E+00 -3.09724533019E-03 0.00000000000E+00
6 0.00000000000E+00 -5.91868494861E-03 0.00000000000E+00
7 0.00000000000E+00 -4.14433980080E-03 0.00000000000E+00
8 0.00000000000E+00 -6.96577941922E-03 0.00000000000E+00
prteigrs : about to open file t40o_TIM10_EIG
Fermi (or HOMO) energy (hartree) = 0.54890 Average Vxc (hartree)= -0.41059
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.17648 -0.13685 -0.12949 -0.08982 -0.05621 0.01791 0.03252 0.12837
0.19466 0.31555 0.37164 0.48619 0.48619 0.53189 0.54549 0.54549
0.54967 0.55405 0.55405 0.58632
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99995
1.99971 1.99416 1.97648 1.65491 1.65491 1.20940 1.04261 1.04261
0.99037 0.93564 0.93564 0.56361
ETOT 8 -33.490485074112 -3.947E-09 1.676E-11 1.705E-06 2.340E-06 6.968E-03
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 -5.88E-07 0.00E+00
1 0.00000000000E+00 -5.38632417798E-01 0.00000000000E+00
2 0.00000000000E+00 -3.14724995159E-03 0.00000000000E+00
3 0.00000000000E+00 4.72967557872E-03 0.00000000000E+00
4 0.00000000000E+00 5.57175102622E-01 0.00000000000E+00
5 0.00000000000E+00 -3.09490499889E-03 0.00000000000E+00
6 0.00000000000E+00 -5.91714490286E-03 0.00000000000E+00
7 0.00000000000E+00 -4.14541032282E-03 0.00000000000E+00
8 0.00000000000E+00 -6.96765022679E-03 0.00000000000E+00
prteigrs : about to open file t40o_TIM10_EIG
Fermi (or HOMO) energy (hartree) = 0.54890 Average Vxc (hartree)= -0.41059
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.17648 -0.13685 -0.12949 -0.08982 -0.05621 0.01791 0.03252 0.12837
0.19467 0.31555 0.37164 0.48619 0.48619 0.53189 0.54549 0.54549
0.54967 0.55405 0.55405 0.58632
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99995
1.99971 1.99416 1.97648 1.65491 1.65491 1.20940 1.04261 1.04261
0.99037 0.93564 0.93564 0.56361
ETOT 9 -33.490485075608 -1.496E-09 2.668E-12 6.819E-07 2.328E-06 6.966E-03
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 -5.55E-07 0.00E+00
1 0.00000000000E+00 -5.38637051828E-01 0.00000000000E+00
2 0.00000000000E+00 -3.14293581437E-03 0.00000000000E+00
3 0.00000000000E+00 4.73953854253E-03 0.00000000000E+00
4 0.00000000000E+00 5.57166907343E-01 0.00000000000E+00
5 0.00000000000E+00 -3.09686609232E-03 0.00000000000E+00
6 0.00000000000E+00 -5.91549070379E-03 0.00000000000E+00
7 0.00000000000E+00 -4.14773841797E-03 0.00000000000E+00
8 0.00000000000E+00 -6.96636302944E-03 0.00000000000E+00
prteigrs : about to open file t40o_TIM10_EIG
Fermi (or HOMO) energy (hartree) = 0.54890 Average Vxc (hartree)= -0.41059
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.17648 -0.13685 -0.12949 -0.08982 -0.05621 0.01791 0.03252 0.12837
0.19466 0.31555 0.37164 0.48619 0.48619 0.53189 0.54549 0.54549
0.54967 0.55405 0.55405 0.58632
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99995
1.99971 1.99416 1.97648 1.65491 1.65491 1.20940 1.04261 1.04261
0.99037 0.93564 0.93564 0.56360
At SCF step 9, forces are converged :
for the second time, max diff in force= 2.328E-06 < toldff= 1.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.59546147E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.39120667E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.59546147E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, itime: 10, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 30.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 30.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.5000000E+02
convergence: {deltae: -1.496E-09, res2: 6.819E-07, residm: 2.668E-12, diffor: 2.328E-06, }
etotal : -3.34904851E+01
entropy : 0.00000000E+00
fermie : 5.48896788E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.59546147E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -1.39120667E-02, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.59546147E-03, ]
pressure_GPa: 1.0514E+02
xred :
- [ 0.0000E+00, 3.3333E-01, 0.0000E+00, Si]
- [ 0.0000E+00, 4.3333E-01, 0.0000E+00, Si]
- [ 0.0000E+00, 5.3333E-01, 0.0000E+00, Si]
- [ 0.0000E+00, 6.3333E-01, 0.0000E+00, Si]
- [ 0.0000E+00, -2.1816E-01, 0.0000E+00, Si]
- [ 0.0000E+00, -8.3382E-02, 0.0000E+00, Si]
- [ 0.0000E+00, 1.9035E-01, 0.0000E+00, Si]
- [ 0.0000E+00, 5.8465E-02, 0.0000E+00, Si]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -5.38637052E-01, -0.00000000E+00, ]
- [ -0.00000000E+00, -3.14293581E-03, -0.00000000E+00, ]
- [ -0.00000000E+00, 4.73953854E-03, -0.00000000E+00, ]
- [ -0.00000000E+00, 5.57166907E-01, -0.00000000E+00, ]
- [ -0.00000000E+00, -3.09686609E-03, -0.00000000E+00, ]
- [ -0.00000000E+00, -5.91549070E-03, -0.00000000E+00, ]
- [ -0.00000000E+00, -4.14773842E-03, -0.00000000E+00, ]
- [ -0.00000000E+00, -6.96636303E-03, -0.00000000E+00, ]
force_length_stats: {min: 3.09686609E-03, max: 5.57166907E-01, mean: 1.40476611E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.32939163
2 2.00000 2.80208808
3 2.00000 2.60968835
4 2.00000 2.10586613
5 2.00000 1.68775344
6 2.00000 1.89588489
7 2.00000 1.85111891
8 2.00000 1.86487341
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 1.00000000000000E+01 0.00000000000000E+00
0.00000000000000E+00 1.30000000000000E+01 0.00000000000000E+00
0.00000000000000E+00 1.60000000000000E+01 0.00000000000000E+00
0.00000000000000E+00 1.90000000000000E+01 0.00000000000000E+00
0.00000000000000E+00 -6.54490011711613E+00 0.00000000000000E+00
0.00000000000000E+00 -2.50146573126839E+00 0.00000000000000E+00
0.00000000000000E+00 5.71050308557124E+00 0.00000000000000E+00
0.00000000000000E+00 1.75393747141898E+00 0.00000000000000E+00
Reduced coordinates (xred)
0.00000000000000E+00 3.33333333333333E-01 0.00000000000000E+00
0.00000000000000E+00 4.33333333333333E-01 0.00000000000000E+00
0.00000000000000E+00 5.33333333333333E-01 0.00000000000000E+00
0.00000000000000E+00 6.33333333333333E-01 0.00000000000000E+00
0.00000000000000E+00 -2.18163337237204E-01 0.00000000000000E+00
0.00000000000000E+00 -8.33821910422797E-02 0.00000000000000E+00
0.00000000000000E+00 1.90350102852375E-01 0.00000000000000E+00
0.00000000000000E+00 5.84645823806326E-02 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 6.96636E-03 3.03202E-03 (free atoms)
-0.00000000000000E+00 -5.38637051827928E-01 -0.00000000000000E+00
-0.00000000000000E+00 -3.14293581436901E-03 -0.00000000000000E+00
-0.00000000000000E+00 4.73953854252949E-03 -0.00000000000000E+00
-0.00000000000000E+00 5.57166907343291E-01 -0.00000000000000E+00
-0.00000000000000E+00 -3.09686609232127E-03 -0.00000000000000E+00
-0.00000000000000E+00 -5.91549070378753E-03 -0.00000000000000E+00
-0.00000000000000E+00 -4.14773841797437E-03 -0.00000000000000E+00
-0.00000000000000E+00 -6.96636302944064E-03 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 1.61591115548378E+01 0.00000000000000E+00
0.00000000000000E+00 9.42880744310703E-02 0.00000000000000E+00
-0.00000000000000E+00 -1.42186156275885E-01 -0.00000000000000E+00
-0.00000000000000E+00 -1.67150072202987E+01 -0.00000000000000E+00
0.00000000000000E+00 9.29059827696380E-02 0.00000000000000E+00
0.00000000000000E+00 1.77464721113626E-01 0.00000000000000E+00
0.00000000000000E+00 1.24432152539231E-01 0.00000000000000E+00
0.00000000000000E+00 2.08990890883219E-01 0.00000000000000E+00
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 1.48818E-04 6.56811E-05 (free atoms)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
-0.00000000000000E+00 -1.48818330463550E-04 -0.00000000000000E+00
-0.00000000000000E+00 -1.28596607950947E-04 -0.00000000000000E+00
-0.00000000000000E+00 -9.03592914235513E-05 -0.00000000000000E+00
-0.00000000000000E+00 -7.01375689109480E-05 -0.00000000000000E+00
Kinetic energy of ions (ekin) [Ha]= 1.32517789368754E-03
Total energy (etotal) [Ha]= -3.34904850756083E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-8.27744E-04
Relative =-2.47161E-05
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 13.170E-13; max= 26.676E-13
0.0000 0.0000 0.0000 1 2.66760E-12 kpt; spin; max resid(k); each band:
2.67E-12 6.95E-13 2.31E-12 2.41E-12 7.04E-13 1.57E-12 1.20E-12 1.50E-12
1.17E-12 9.26E-13 6.68E-13 2.23E-12 1.97E-12 6.17E-13 1.86E-12 1.84E-12
8.01E-13 2.83E-13 1.36E-13 7.94E-13
reduced coordinates (array xred) for 8 atoms
0.000000000000 0.333333333333 0.000000000000
0.000000000000 0.433333333333 0.000000000000
0.000000000000 0.533333333333 0.000000000000
0.000000000000 0.633333333333 0.000000000000
0.000000000000 -0.218163337237 0.000000000000
0.000000000000 -0.083382191042 0.000000000000
0.000000000000 0.190350102852 0.000000000000
0.000000000000 0.058464582381 0.000000000000
rms dE/dt= 4.7462E+00; max dE/dt= 1.6159E+01; dE/dt below (all hartree)
1 0.000000000000 16.159111554838 0.000000000000
2 0.000000000000 0.094288074431 0.000000000000
3 -0.000000000000 -0.142186156276 -0.000000000000
4 -0.000000000000 -16.715007220299 -0.000000000000
5 0.000000000000 0.092905982770 0.000000000000
6 0.000000000000 0.177464721114 0.000000000000
7 0.000000000000 0.124432152539 0.000000000000
8 0.000000000000 0.208990890883 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 5.29177208590000 0.00000000000000
2 0.00000000000000 6.87930371167000 0.00000000000000
3 0.00000000000000 8.46683533744000 0.00000000000000
4 0.00000000000000 10.05436696321000 0.00000000000000
5 0.00000000000000 -3.46341197447588 0.00000000000000
6 0.00000000000000 -1.32371865305615 0.00000000000000
7 0.00000000000000 3.02186808246717 0.00000000000000
8 0.00000000000000 0.92814373516690 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.53863705182793 -0.00000000000000
2 -0.00000000000000 -0.00314293581437 -0.00000000000000
3 0.00000000000000 0.00473953854253 0.00000000000000
4 0.00000000000000 0.55716690734329 0.00000000000000
5 -0.00000000000000 -0.00309686609232 -0.00000000000000
6 -0.00000000000000 -0.00591549070379 -0.00000000000000
7 -0.00000000000000 -0.00414773841797 -0.00000000000000
8 -0.00000000000000 -0.00696636302944 -0.00000000000000
frms,max,avg= 3.0320174E-03 6.9663630E-03 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -27.69782851676927 -0.00000000000000
2 -0.00000000000000 -0.16161624405559 -0.00000000000000
3 0.00000000000000 0.24371685043594 0.00000000000000
4 0.00000000000000 28.65067191802306 0.00000000000000
5 -0.00000000000000 -0.15924724389720 -0.00000000000000
6 -0.00000000000000 -0.30418673678318 -0.00000000000000
7 -0.00000000000000 -0.21328526703390 -0.00000000000000
8 -0.00000000000000 -0.35822475991987 -0.00000000000000
frms,max,avg= 1.5591259E-01 3.5822476E-01 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 5.000000000000 30.000000000000 5.000000000000 bohr
= 2.645886042950 15.875316257700 2.645886042950 angstroms
prteigrs : about to open file t40o_EIG
Fermi (or HOMO) energy (hartree) = 0.54890 Average Vxc (hartree)= -0.41059
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.17648 -0.13685 -0.12949 -0.08982 -0.05621 0.01791 0.03252 0.12837
0.19466 0.31555 0.37164 0.48619 0.48619 0.53189 0.54549 0.54549
0.54967 0.55405 0.55405 0.58632
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99995
1.99971 1.99416 1.97648 1.65491 1.65491 1.20940 1.04261 1.04261
0.99037 0.93564 0.93564 0.56360
Total charge density [el/Bohr^3]
) Maximum= 1.2195E-01 at reduced coord. 0.0000 0.5833 0.8750
)Next maximum= 1.2195E-01 at reduced coord. 0.0000 0.5833 0.1250
) Minimum= 7.7571E-03 at reduced coord. 0.5000 0.5833 0.5000
)Next minimum= 7.9104E-03 at reduced coord. 0.5000 0.4792 0.5000
Integrated= 3.2000E+01
--- !EnergyTerms
iteration_state : {dtset: 1, itime: 10, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 1.46957438456493E+01
hartree : 4.26559423800066E+00
xc : -1.49443131733597E+01
Ewald energy : -3.47331032304527E+01
psp_core : 4.89427565702056E-01
local_psp : -1.29385412634654E+01
non_local_psp : 1.01331783147672E+01
internal : -3.30320137031586E+01
'-kT*entropy' : -4.58471372449728E-01
total_energy : -3.34904850756083E+01
total_energy_eV : -9.11322445049979E+02
band_energy : 6.23450730542082E+00
...
===> extra information on forces <===
ewald contribution to reduced grads
1 0.000000000000 80.777064279222 0.000000000000
2 -0.000000000000 20.981742941215 -0.000000000000
3 0.000000000000 -27.716600221952 -0.000000000000
4 0.000000000000 -87.985233173766 -0.000000000000
5 -0.000000000000 -28.986585648261 0.000000000000
6 0.000000000000 -12.323192679914 0.000000000000
7 -0.000000000000 32.989677438885 0.000000000000
8 -0.000000000000 22.263127064569 0.000000000000
nonlocal contribution to red. grads
1 0.000000000000 13.766274327675 0.000000000000
2 0.000000000000 -2.388347835037 0.000000000000
3 0.000000000000 2.369389819028 0.000000000000
4 0.000000000000 -14.389547591517 0.000000000000
5 0.000000000000 1.676748794108 0.000000000000
6 0.000000000000 -0.752072508008 0.000000000000
7 0.000000000000 -1.717244108152 0.000000000000
8 0.000000000000 1.493762069672 0.000000000000
local psp contribution to red. grads
1 -0.000000000000 -77.387492641982 -0.000000000000
2 -0.000000000000 -18.617355353962 0.000000000000
3 -0.000000000000 25.323989498823 0.000000000000
4 -0.000000000000 84.600507831557 0.000000000000
5 -0.000000000000 27.594249201626 0.000000000000
6 -0.000000000000 13.161326030067 -0.000000000000
7 -0.000000000000 -31.336580377475 -0.000000000000
8 -0.000000000000 -23.395328055727 -0.000000000000
core charge xc contribution to reduced grads
1 0.000000000000 -0.996792258974 0.000000000000
2 0.000000000000 0.117905796456 -0.000000000000
3 0.000000000000 -0.119403042201 -0.000000000000
4 0.000000000000 1.058853487425 -0.000000000000
5 0.000000000000 -0.191697366655 -0.000000000000
6 0.000000000000 0.091589762744 0.000000000000
7 0.000000000000 0.189023608912 0.000000000000
8 0.000000000000 -0.152039300907 0.000000000000
residual contribution to red. grads
1 0.000000000000 0.000057848897 0.000000000000
2 -0.000000000000 0.000342525759 -0.000000000000
3 -0.000000000000 0.000437790026 0.000000000000
4 0.000000000000 0.000412226002 -0.000000000000
5 0.000000000000 0.000191001952 -0.000000000000
6 0.000000000000 -0.000185883775 -0.000000000000
7 -0.000000000000 -0.000444409631 0.000000000000
8 0.000000000000 -0.000530886724 -0.000000000000
rms coord change= 8.9450E-03 atom, delta coord (reduced):
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
3 0.000000000000 0.000000000000 0.000000000000
4 0.000000000000 0.000000000000 0.000000000000
5 0.000000000000 -0.018163337237 0.000000000000
6 0.000000000000 -0.016715524376 0.000000000000
7 0.000000000000 -0.026316563814 0.000000000000
8 0.000000000000 -0.024868750953 0.000000000000
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.59546147E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.39120667E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.59546147E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 1.0514E+02 GPa]
- sigma(1 1)= 4.69400890E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -4.09307064E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 4.69400890E+01 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 5.0000000000E+00 3.0000000000E+01 5.0000000000E+00 Bohr
amu 2.80855000E+01
dtion 3.50000000E+02
ecut 3.00000000E+00 Hartree
etotal -3.3490485076E+01
fcart -0.0000000000E+00 -5.3863705183E-01 -0.0000000000E+00
-0.0000000000E+00 -3.1429358144E-03 -0.0000000000E+00
-0.0000000000E+00 4.7395385425E-03 -0.0000000000E+00
-0.0000000000E+00 5.5716690734E-01 -0.0000000000E+00
-0.0000000000E+00 -3.0968660923E-03 -0.0000000000E+00
-0.0000000000E+00 -5.9154907038E-03 -0.0000000000E+00
-0.0000000000E+00 -4.1477384180E-03 -0.0000000000E+00
-0.0000000000E+00 -6.9663630294E-03 -0.0000000000E+00
- fftalg 512
iatfix 1 2 3 4
ionmov 1
istwfk 2
kptopt 0
P mkmem 1
natfix 4
natom 8
nband 20
nconeq 1
ngfft 8 48 8
nkpt 1
nline 6
nstep 100
nsym 8
ntime 10
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 1.999999 1.999997
1.999995 1.999946 1.999715 1.994163 1.976485 1.654913
1.654913 1.209400 1.042609 1.042609 0.990369 0.935642
0.935642 0.563604
occopt 3
optforces 1
prtvol 10
spgroup 99
strten 1.5954614659E-03 -1.3912066665E-02 1.5954614659E-03
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0 0 0 1
-1 0 0 0 1 0 0 0 -1 1 0 0 0 1 0 0 0 -1
0 0 1 0 1 0 1 0 0 0 0 -1 0 1 0 1 0 0
0 0 -1 0 1 0 -1 0 0 0 0 1 0 1 0 -1 0 0
toldff 1.00000000E-05
tolmxf 1.00000000E-03
tsmear 4.00000000E-02 Hartree
typat 1 1 1 1 1 1 1 1
vel 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-0.0000000000E+00 -1.4881833046E-04 -0.0000000000E+00
-0.0000000000E+00 -1.2859660795E-04 -0.0000000000E+00
-0.0000000000E+00 -9.0359291424E-05 -0.0000000000E+00
-0.0000000000E+00 -7.0137568911E-05 -0.0000000000E+00
wtatcon 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 -1.00000000E+00 0.00000000E+00
0.00000000E+00 1.00000000E+00 0.00000000E+00
0.00000000E+00 1.00000000E+00 0.00000000E+00
0.00000000E+00 -1.00000000E+00 0.00000000E+00
xangst 0.0000000000E+00 5.2917720859E+00 0.0000000000E+00
0.0000000000E+00 6.8793037117E+00 0.0000000000E+00
0.0000000000E+00 8.4668353374E+00 0.0000000000E+00
0.0000000000E+00 1.0054366963E+01 0.0000000000E+00
0.0000000000E+00 -3.4634119745E+00 0.0000000000E+00
0.0000000000E+00 -1.3237186531E+00 0.0000000000E+00
0.0000000000E+00 3.0218680825E+00 0.0000000000E+00
0.0000000000E+00 9.2814373517E-01 0.0000000000E+00
xcart 0.0000000000E+00 1.0000000000E+01 0.0000000000E+00
0.0000000000E+00 1.3000000000E+01 0.0000000000E+00
0.0000000000E+00 1.6000000000E+01 0.0000000000E+00
0.0000000000E+00 1.9000000000E+01 0.0000000000E+00
0.0000000000E+00 -6.5449001171E+00 0.0000000000E+00
0.0000000000E+00 -2.5014657313E+00 0.0000000000E+00
0.0000000000E+00 5.7105030856E+00 0.0000000000E+00
0.0000000000E+00 1.7539374714E+00 0.0000000000E+00
xred 0.0000000000E+00 3.3333333333E-01 0.0000000000E+00
0.0000000000E+00 4.3333333333E-01 0.0000000000E+00
0.0000000000E+00 5.3333333333E-01 0.0000000000E+00
0.0000000000E+00 6.3333333333E-01 0.0000000000E+00
0.0000000000E+00 -2.1816333724E-01 0.0000000000E+00
0.0000000000E+00 -8.3382191042E-02 0.0000000000E+00
0.0000000000E+00 1.9035010285E-01 0.0000000000E+00
0.0000000000E+00 5.8464582381E-02 0.0000000000E+00
znucl 14.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [2] ABINIT: Overview, and focus on selected capabilities
- J. Chem. Phys. 152, 124102 (2020).
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
- G.Brunin, D.Caliste, M.Cote,
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
- A.Martin,
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
- Comment: a global overview of ABINIT, with focus on selected capabilities .
- Note that a version of this paper, that is not formatted for J. Chem. Phys
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
-
- [3] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- And optionally:
-
- [4] ABINIT: First-principles approach of materials and nanosystem properties.
- Computer Phys. Comm. 180, 2582-2615 (2009).
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
- Comment: the third generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
-
- Proc. 0 individual time (sec): cpu= 20.9 wall= 24.1
================================================================================
Calculation completed.
.Delivered 132 WARNINGs and 2 COMMENTs to log file.
+Overall time at end (sec) : cpu= 20.9 wall= 24.1
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