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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 19h10 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v5_t45/t45.abi
- output file -> t45.abo
- root for input files -> t45i
- root for output files -> t45o
DATASET 1 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 4
lnmax = 4 mgfft = 20 mpssoang = 4 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 1
- mband = 5 mffmem = 1 mkmem = 10
mpw = 295 nfft = 8000 nkpt = 10
================================================================================
P This job should need less than 3.778 Mbytes of memory.
P Max. in main chain + fourwf.f
P 33 blocks of mpw integer numbers, for 0.037 Mbytes.
P 129 blocks of mpw real(dp) numbers, for 0.290 Mbytes.
P 2 blocks of nfft integer numbers, for 0.061 Mbytes.
P 39 blocks of nfft real(dp) numbers, for 2.380 Mbytes.
P Additional integer numbers, for 0.001 Mbytes.
P Additional real(dp) numbers, for 0.770 Mbytes.
P With residue estimated to be 0.237 Mbytes.
P
P Comparison of the memory needs of different chains
P Main chain + fourwf.f 3.778 Mbytes.
P Main chain + nonlop.f + opernl.f 3.583 Mbytes.
P XC chain 3.127 Mbytes.
P mkrho chain 3.157 Mbytes.
P fourdp chain 3.153 Mbytes.
- parallel k-point chain 3.006 Mbytes.
P newvtr chain 3.127 Mbytes.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.227 Mbytes ; DEN or POT disk file : 0.063 Mbytes.
================================================================================
DATASET 2 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 4
lnmax = 4 mgfft = 20 mpssoang = 4 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 1
- mband = 5 mffmem = 1 mkmem = 10
mpw = 295 nfft = 8000 nkpt = 10
================================================================================
P This job should need less than 3.778 Mbytes of memory.
P Max. in main chain + fourwf.f
P 33 blocks of mpw integer numbers, for 0.037 Mbytes.
P 129 blocks of mpw real(dp) numbers, for 0.290 Mbytes.
P 2 blocks of nfft integer numbers, for 0.061 Mbytes.
P 39 blocks of nfft real(dp) numbers, for 2.380 Mbytes.
P Additional integer numbers, for 0.001 Mbytes.
P Additional real(dp) numbers, for 0.770 Mbytes.
P With residue estimated to be 0.237 Mbytes.
P
P Comparison of the memory needs of different chains
P Main chain + fourwf.f 3.778 Mbytes.
P Main chain + nonlop.f + opernl.f 3.583 Mbytes.
P XC chain 3.127 Mbytes.
P mkrho chain 3.157 Mbytes.
P fourdp chain 3.153 Mbytes.
- parallel k-point chain 3.006 Mbytes.
P newvtr chain 3.127 Mbytes.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.227 Mbytes ; DEN or POT disk file : 0.063 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 1.0200000000E+01 1.0200000000E+01 1.0200000000E+01 Bohr
amu 2.80855000E+01 2.80855000E+01
ecut 8.00000000E+00 Hartree
- fftalg 512
ixc 7
jdtset 1 2
kpt -1.25000000E-01 -2.50000000E-01 0.00000000E+00
-1.25000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 3.75000000E-01 0.00000000E+00
-3.75000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 1.25000000E-01
-1.25000000E-01 0.00000000E+00 0.00000000E+00
-3.75000000E-01 0.00000000E+00 0.00000000E+00
kptrlatt 4 -4 4 -4 4 4 -4 -4 4
kptrlen 4.08000000E+01
P mkmem 10
natom 2
nband 5
ndtset 2
ngfft 20 20 20
nkpt 10
nstep 20
nsym 48
ntypat 2
occ 2.000000 2.000000 2.000000 2.000000 0.000000
optnlxccc 2
prtvol 10
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 227
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
tnons 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
toldfe 1.00000000E-10 Hartree
typat1 1 1
typat2 2 2
wtk 0.09375 0.09375 0.09375 0.18750 0.09375 0.09375
0.09375 0.18750 0.03125 0.03125
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.3494018819E+00 1.3494018819E+00 1.3494018819E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5500000000E+00 2.5500000000E+00 2.5500000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 14.00000 14.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 10, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 295, }
cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.1000000 5.1000000 G(1)= -0.0980392 0.0980392 0.0980392
R(2)= 5.1000000 0.0000000 5.1000000 G(2)= 0.0980392 -0.0980392 0.0980392
R(3)= 5.1000000 5.1000000 0.0000000 G(3)= 0.0980392 0.0980392 -0.0980392
Unit cell volume ucvol= 2.6530200E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20
ecut(hartree)= 8.000 => boxcut(ratio)= 2.17788
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/14-Si.nlcc.fhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/14-Si.nlcc.fhi
- Si APE 1.0 : Troullier-Martins scheme, Perdew-Wang LDA, llocal= 1
- 14.00000 4.00000 20091105 znucl, zion, pspdat
6 7 3 2 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
3.04000000000000 1.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
1.025211 amesh (Hamman grid)
pspatm : epsatm= 9.10637364
--- l ekb(1:nproj) -->
0 1.487262
1 0.696903
3 -1.486919
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/14-Si.nlcc.UPF
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/14-Si.nlcc.UPF
pspatm : epsatm= 9.10637364
--- l ekb(1:nproj) -->
0 0.371816
1 0.174226
3 -0.371736
pspatm: atomic psp has been read and splines computed
1.45701978E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
P newkpt: treating 5 bands with npw= 293 for ikpt= 1 by node 0
P newkpt: treating 5 bands with npw= 281 for ikpt= 2 by node 0
P newkpt: treating 5 bands with npw= 289 for ikpt= 3 by node 0
P newkpt: treating 5 bands with npw= 288 for ikpt= 4 by node 0
P newkpt: treating 5 bands with npw= 292 for ikpt= 5 by node 0
P newkpt: treating 5 bands with npw= 286 for ikpt= 6 by node 0
P newkpt: treating 5 bands with npw= 286 for ikpt= 7 by node 0
P newkpt: treating 5 bands with npw= 283 for ikpt= 8 by node 0
P newkpt: treating 5 bands with npw= 295 for ikpt= 9 by node 0
P newkpt: treating 5 bands with npw= 281 for ikpt= 10 by node 0
_setup2: Arith. and geom. avg. npw (full set) are 286.969 286.941
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -10.893313149932 -1.089E+01 1.089E-02 5.722E+00
prteigrs : about to open file t45o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.12325 Average Vxc (hartree)= -0.35777
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 5, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
-0.27288 0.01991 0.08806 0.09111 0.22579
kpt# 2, nband= 5, wtk= 0.09375, kpt= -0.1250 0.5000 0.0000 (reduced coord)
-0.21184 -0.10675 0.05495 0.07889 0.23064
kpt# 3, nband= 5, wtk= 0.09375, kpt= -0.2500 -0.3750 0.0000 (reduced coord)
-0.23432 -0.04307 0.04138 0.05657 0.19856
kpt# 4, nband= 5, wtk= 0.18750, kpt= -0.1250 -0.3750 0.1250 (reduced coord)
-0.21890 -0.07519 0.01853 0.06691 0.25422
kpt# 5, nband= 5, wtk= 0.09375, kpt= -0.1250 0.2500 0.0000 (reduced coord)
-0.25379 -0.03033 0.05422 0.10605 0.24769
kpt# 6, nband= 5, wtk= 0.09375, kpt= -0.2500 0.3750 0.0000 (reduced coord)
-0.19334 -0.10429 -0.00507 0.06763 0.21760
kpt# 7, nband= 5, wtk= 0.09375, kpt= -0.3750 0.5000 0.0000 (reduced coord)
-0.17939 -0.11218 0.01437 0.03981 0.18618
kpt# 8, nband= 5, wtk= 0.18750, kpt= -0.2500 0.5000 0.1250 (reduced coord)
-0.17296 -0.11571 -0.00720 0.03125 0.23697
kpt# 9, nband= 5, wtk= 0.03125, kpt= -0.1250 0.0000 0.0000 (reduced coord)
-0.29243 0.07854 0.12319 0.12325 0.24322
kpt# 10, nband= 5, wtk= 0.03125, kpt= -0.3750 0.0000 0.0000 (reduced coord)
-0.23782 -0.07777 0.09520 0.09566 0.20954
ETOT 2 -10.898372418022 -5.059E-03 2.595E-05 2.219E-01
prteigrs : about to open file t45o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.14921 Average Vxc (hartree)= -0.35996
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 5, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
-0.25334 0.04233 0.11119 0.11438 0.23931
kpt# 2, nband= 5, wtk= 0.09375, kpt= -0.1250 0.5000 0.0000 (reduced coord)
-0.19053 -0.08842 0.07615 0.10227 0.24173
kpt# 3, nband= 5, wtk= 0.09375, kpt= -0.2500 -0.3750 0.0000 (reduced coord)
-0.21418 -0.02024 0.06127 0.07832 0.20964
kpt# 4, nband= 5, wtk= 0.18750, kpt= -0.1250 -0.3750 0.1250 (reduced coord)
-0.19822 -0.05406 0.03732 0.08865 0.26625
kpt# 5, nband= 5, wtk= 0.09375, kpt= -0.1250 0.2500 0.0000 (reduced coord)
-0.23435 -0.00947 0.07474 0.13136 0.26164
kpt# 6, nband= 5, wtk= 0.09375, kpt= -0.2500 0.3750 0.0000 (reduced coord)
-0.17179 -0.08371 0.01229 0.09027 0.22804
kpt# 7, nband= 5, wtk= 0.09375, kpt= -0.3750 0.5000 0.0000 (reduced coord)
-0.15830 -0.08998 0.03272 0.06075 0.19261
kpt# 8, nband= 5, wtk= 0.18750, kpt= -0.2500 0.5000 0.1250 (reduced coord)
-0.15154 -0.09388 0.00951 0.05034 0.24788
kpt# 9, nband= 5, wtk= 0.03125, kpt= -0.1250 0.0000 0.0000 (reduced coord)
-0.27340 0.10171 0.14921 0.14921 0.25363
kpt# 10, nband= 5, wtk= 0.03125, kpt= -0.3750 0.0000 0.0000 (reduced coord)
-0.21772 -0.05870 0.11983 0.11983 0.22338
ETOT 3 -10.898487831839 -1.154E-04 1.732E-05 4.978E-03
prteigrs : about to open file t45o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.15004 Average Vxc (hartree)= -0.36035
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 5, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
-0.25351 0.04260 0.11163 0.11478 0.23816
kpt# 2, nband= 5, wtk= 0.09375, kpt= -0.1250 0.5000 0.0000 (reduced coord)
-0.19035 -0.08883 0.07627 0.10278 0.24042
kpt# 3, nband= 5, wtk= 0.09375, kpt= -0.2500 -0.3750 0.0000 (reduced coord)
-0.21424 -0.01985 0.06114 0.07857 0.20790
kpt# 4, nband= 5, wtk= 0.18750, kpt= -0.1250 -0.3750 0.1250 (reduced coord)
-0.19817 -0.05399 0.03698 0.08885 0.26495
kpt# 5, nband= 5, wtk= 0.09375, kpt= -0.1250 0.2500 0.0000 (reduced coord)
-0.23445 -0.00944 0.07471 0.13215 0.26072
kpt# 6, nband= 5, wtk= 0.09375, kpt= -0.2500 0.3750 0.0000 (reduced coord)
-0.17157 -0.08374 0.01169 0.09066 0.22620
kpt# 7, nband= 5, wtk= 0.09375, kpt= -0.3750 0.5000 0.0000 (reduced coord)
-0.15818 -0.08965 0.03231 0.06093 0.19044
kpt# 8, nband= 5, wtk= 0.18750, kpt= -0.2500 0.5000 0.1250 (reduced coord)
-0.15129 -0.09362 0.00878 0.05008 0.24628
kpt# 9, nband= 5, wtk= 0.03125, kpt= -0.1250 0.0000 0.0000 (reduced coord)
-0.27363 0.10211 0.15004 0.15004 0.25267
kpt# 10, nband= 5, wtk= 0.03125, kpt= -0.3750 0.0000 0.0000 (reduced coord)
-0.21772 -0.05901 0.12052 0.12052 0.22214
ETOT 4 -10.898489469489 -1.638E-06 8.851E-07 2.583E-05
prteigrs : about to open file t45o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.15000 Average Vxc (hartree)= -0.36040
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 5, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
-0.25363 0.04253 0.11157 0.11471 0.23795
kpt# 2, nband= 5, wtk= 0.09375, kpt= -0.1250 0.5000 0.0000 (reduced coord)
-0.19042 -0.08899 0.07617 0.10272 0.24018
kpt# 3, nband= 5, wtk= 0.09375, kpt= -0.2500 -0.3750 0.0000 (reduced coord)
-0.21434 -0.01990 0.06101 0.07849 0.20759
kpt# 4, nband= 5, wtk= 0.18750, kpt= -0.1250 -0.3750 0.1250 (reduced coord)
-0.19825 -0.05407 0.03683 0.08876 0.26470
kpt# 5, nband= 5, wtk= 0.09375, kpt= -0.1250 0.2500 0.0000 (reduced coord)
-0.23455 -0.00953 0.07460 0.13211 0.26056
kpt# 6, nband= 5, wtk= 0.09375, kpt= -0.2500 0.3750 0.0000 (reduced coord)
-0.17163 -0.08384 0.01150 0.09060 0.22588
kpt# 7, nband= 5, wtk= 0.09375, kpt= -0.3750 0.5000 0.0000 (reduced coord)
-0.15825 -0.08970 0.03216 0.06085 0.19006
kpt# 8, nband= 5, wtk= 0.18750, kpt= -0.2500 0.5000 0.1250 (reduced coord)
-0.15134 -0.09368 0.00858 0.04994 0.24597
kpt# 9, nband= 5, wtk= 0.03125, kpt= -0.1250 0.0000 0.0000 (reduced coord)
-0.27375 0.10204 0.15000 0.15000 0.25251
kpt# 10, nband= 5, wtk= 0.03125, kpt= -0.3750 0.0000 0.0000 (reduced coord)
-0.21781 -0.05915 0.12048 0.12048 0.22192
ETOT 5 -10.898489481927 -1.244E-08 3.836E-07 2.125E-08
prteigrs : about to open file t45o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.14997 Average Vxc (hartree)= -0.36041
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 5, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
-0.25366 0.04251 0.11154 0.11468 0.23791
kpt# 2, nband= 5, wtk= 0.09375, kpt= -0.1250 0.5000 0.0000 (reduced coord)
-0.19044 -0.08902 0.07614 0.10269 0.24015
kpt# 3, nband= 5, wtk= 0.09375, kpt= -0.2500 -0.3750 0.0000 (reduced coord)
-0.21436 -0.01992 0.06098 0.07846 0.20754
kpt# 4, nband= 5, wtk= 0.18750, kpt= -0.1250 -0.3750 0.1250 (reduced coord)
-0.19828 -0.05410 0.03680 0.08873 0.26466
kpt# 5, nband= 5, wtk= 0.09375, kpt= -0.1250 0.2500 0.0000 (reduced coord)
-0.23458 -0.00956 0.07456 0.13209 0.26053
kpt# 6, nband= 5, wtk= 0.09375, kpt= -0.2500 0.3750 0.0000 (reduced coord)
-0.17165 -0.08387 0.01147 0.09057 0.22584
kpt# 7, nband= 5, wtk= 0.09375, kpt= -0.3750 0.5000 0.0000 (reduced coord)
-0.15828 -0.08973 0.03212 0.06082 0.19001
kpt# 8, nband= 5, wtk= 0.18750, kpt= -0.2500 0.5000 0.1250 (reduced coord)
-0.15137 -0.09370 0.00854 0.04990 0.24593
kpt# 9, nband= 5, wtk= 0.03125, kpt= -0.1250 0.0000 0.0000 (reduced coord)
-0.27378 0.10201 0.14997 0.14997 0.25248
kpt# 10, nband= 5, wtk= 0.03125, kpt= -0.3750 0.0000 0.0000 (reduced coord)
-0.21784 -0.05918 0.12045 0.12045 0.22189
ETOT 6 -10.898489481937 -9.793E-12 1.546E-08 2.035E-10
prteigrs : about to open file t45o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.14996 Average Vxc (hartree)= -0.36041
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 5, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
-0.25366 0.04250 0.11153 0.11468 0.23790
kpt# 2, nband= 5, wtk= 0.09375, kpt= -0.1250 0.5000 0.0000 (reduced coord)
-0.19045 -0.08902 0.07614 0.10269 0.24014
kpt# 3, nband= 5, wtk= 0.09375, kpt= -0.2500 -0.3750 0.0000 (reduced coord)
-0.21437 -0.01993 0.06098 0.07846 0.20754
kpt# 4, nband= 5, wtk= 0.18750, kpt= -0.1250 -0.3750 0.1250 (reduced coord)
-0.19829 -0.05410 0.03679 0.08872 0.26466
kpt# 5, nband= 5, wtk= 0.09375, kpt= -0.1250 0.2500 0.0000 (reduced coord)
-0.23459 -0.00956 0.07456 0.13208 0.26053
kpt# 6, nband= 5, wtk= 0.09375, kpt= -0.2500 0.3750 0.0000 (reduced coord)
-0.17166 -0.08387 0.01146 0.09056 0.22583
kpt# 7, nband= 5, wtk= 0.09375, kpt= -0.3750 0.5000 0.0000 (reduced coord)
-0.15828 -0.08973 0.03211 0.06081 0.19001
kpt# 8, nband= 5, wtk= 0.18750, kpt= -0.2500 0.5000 0.1250 (reduced coord)
-0.15137 -0.09371 0.00853 0.04990 0.24592
kpt# 9, nband= 5, wtk= 0.03125, kpt= -0.1250 0.0000 0.0000 (reduced coord)
-0.27379 0.10201 0.14996 0.14996 0.25247
kpt# 10, nband= 5, wtk= 0.03125, kpt= -0.3750 0.0000 0.0000 (reduced coord)
-0.21784 -0.05919 0.12045 0.12045 0.22189
ETOT 7 -10.898489481937 -1.315E-13 7.581E-09 1.125E-12
prteigrs : about to open file t45o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.14996 Average Vxc (hartree)= -0.36041
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 5, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
-0.25366 0.04250 0.11153 0.11468 0.23790
kpt# 2, nband= 5, wtk= 0.09375, kpt= -0.1250 0.5000 0.0000 (reduced coord)
-0.19045 -0.08902 0.07614 0.10269 0.24014
kpt# 3, nband= 5, wtk= 0.09375, kpt= -0.2500 -0.3750 0.0000 (reduced coord)
-0.21437 -0.01993 0.06098 0.07846 0.20754
kpt# 4, nband= 5, wtk= 0.18750, kpt= -0.1250 -0.3750 0.1250 (reduced coord)
-0.19829 -0.05410 0.03679 0.08872 0.26466
kpt# 5, nband= 5, wtk= 0.09375, kpt= -0.1250 0.2500 0.0000 (reduced coord)
-0.23459 -0.00956 0.07456 0.13208 0.26053
kpt# 6, nband= 5, wtk= 0.09375, kpt= -0.2500 0.3750 0.0000 (reduced coord)
-0.17166 -0.08387 0.01146 0.09056 0.22583
kpt# 7, nband= 5, wtk= 0.09375, kpt= -0.3750 0.5000 0.0000 (reduced coord)
-0.15828 -0.08973 0.03211 0.06081 0.19001
kpt# 8, nband= 5, wtk= 0.18750, kpt= -0.2500 0.5000 0.1250 (reduced coord)
-0.15137 -0.09371 0.00853 0.04990 0.24592
kpt# 9, nband= 5, wtk= 0.03125, kpt= -0.1250 0.0000 0.0000 (reduced coord)
-0.27379 0.10201 0.14996 0.14996 0.25247
kpt# 10, nband= 5, wtk= 0.03125, kpt= -0.3750 0.0000 0.0000 (reduced coord)
-0.21784 -0.05919 0.12045 0.12045 0.22189
At SCF step 7, etot is converged :
for the second time, diff in etot= 1.315E-13 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 8.97343948E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 8.97343948E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.97343948E-06 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.1000000, 5.1000000, ]
- [ 5.1000000, 0.0000000, 5.1000000, ]
- [ 5.1000000, 5.1000000, 0.0000000, ]
lattice_lengths: [ 7.21249, 7.21249, 7.21249, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.6530200E+02
convergence: {deltae: -1.315E-13, res2: 1.125E-12, residm: 7.581E-09, diffor: null, }
etotal : -1.08984895E+01
entropy : 0.00000000E+00
fermie : 1.49963859E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 8.97343948E-06, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 8.97343948E-06, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 8.97343948E-06, ]
pressure_GPa: -2.6401E-01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.71112779
2 2.00000 1.71112779
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 15.486E-11; max= 75.813E-10
-0.1250 -0.2500 0.0000 1 3.50387E-15 kpt; spin; max resid(k); each band:
2.67E-16 6.24E-17 2.33E-18 7.19E-17 3.50E-15
-0.1250 0.5000 0.0000 1 3.44748E-13 kpt; spin; max resid(k); each band:
8.74E-17 3.44E-16 1.41E-16 1.74E-18 3.45E-13
-0.2500 -0.3750 0.0000 1 1.34880E-14 kpt; spin; max resid(k); each band:
3.15E-16 4.54E-17 1.12E-16 1.45E-18 1.35E-14
-0.1250 -0.3750 0.1250 1 1.61447E-10 kpt; spin; max resid(k); each band:
2.08E-16 1.37E-16 2.39E-16 6.14E-17 1.61E-10
-0.1250 0.2500 0.0000 1 8.88795E-14 kpt; spin; max resid(k); each band:
1.64E-16 2.17E-16 1.14E-16 2.05E-18 8.89E-14
-0.2500 0.3750 0.0000 1 3.30582E-16 kpt; spin; max resid(k); each band:
4.14E-17 2.56E-16 1.28E-16 2.49E-17 3.31E-16
-0.3750 0.5000 0.0000 1 1.78782E-14 kpt; spin; max resid(k); each band:
1.97E-16 7.61E-17 4.65E-17 3.11E-17 1.79E-14
-0.2500 0.5000 0.1250 1 3.85882E-15 kpt; spin; max resid(k); each band:
8.23E-17 1.11E-16 6.75E-17 1.71E-16 3.86E-15
-0.1250 0.0000 0.0000 1 7.58126E-09 kpt; spin; max resid(k); each band:
1.41E-16 4.48E-17 1.16E-17 1.06E-17 7.58E-09
-0.3750 0.0000 0.0000 1 4.99362E-16 kpt; spin; max resid(k); each band:
1.91E-16 3.76E-16 2.88E-18 2.88E-18 4.99E-16
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.34940188190450 1.34940188190450 1.34940188190450
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.200000000000 10.200000000000 10.200000000000 bohr
= 5.397607527618 5.397607527618 5.397607527618 angstroms
prteigrs : about to open file t45o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.14996 Average Vxc (hartree)= -0.36041
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 5, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
-0.25366 0.04250 0.11153 0.11468 0.23790
kpt# 2, nband= 5, wtk= 0.09375, kpt= -0.1250 0.5000 0.0000 (reduced coord)
-0.19045 -0.08902 0.07614 0.10269 0.24014
kpt# 3, nband= 5, wtk= 0.09375, kpt= -0.2500 -0.3750 0.0000 (reduced coord)
-0.21437 -0.01993 0.06098 0.07846 0.20754
kpt# 4, nband= 5, wtk= 0.18750, kpt= -0.1250 -0.3750 0.1250 (reduced coord)
-0.19829 -0.05410 0.03679 0.08872 0.26466
kpt# 5, nband= 5, wtk= 0.09375, kpt= -0.1250 0.2500 0.0000 (reduced coord)
-0.23459 -0.00956 0.07456 0.13208 0.26053
kpt# 6, nband= 5, wtk= 0.09375, kpt= -0.2500 0.3750 0.0000 (reduced coord)
-0.17166 -0.08387 0.01146 0.09056 0.22583
kpt# 7, nband= 5, wtk= 0.09375, kpt= -0.3750 0.5000 0.0000 (reduced coord)
-0.15828 -0.08973 0.03211 0.06081 0.19001
kpt# 8, nband= 5, wtk= 0.18750, kpt= -0.2500 0.5000 0.1250 (reduced coord)
-0.15137 -0.09371 0.00853 0.04990 0.24592
kpt# 9, nband= 5, wtk= 0.03125, kpt= -0.1250 0.0000 0.0000 (reduced coord)
-0.27379 0.10201 0.14996 0.14996 0.25247
kpt# 10, nband= 5, wtk= 0.03125, kpt= -0.3750 0.0000 0.0000 (reduced coord)
-0.21784 -0.05919 0.12045 0.12045 0.22189
Total charge density [el/Bohr^3]
) Maximum= 8.7011E-02 at reduced coord. 0.1000 0.1000 0.7000
)Next maximum= 8.7011E-02 at reduced coord. 0.1500 0.1500 0.5500
) Minimum= 3.5547E-03 at reduced coord. 0.5000 0.5000 0.5000
)Next minimum= 3.5547E-03 at reduced coord. 0.7500 0.7500 0.7500
Integrated= 8.0000E+00
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 3.03234217072217E+00
hartree : 5.39064264274348E-01
xc : -5.59766513462119E+00
Ewald energy : -8.44987928492837E+00
psp_core : 5.49192913351673E-01
local_psp : -2.62020716892193E+00
non_local_psp : 1.64866275818665E+00
total_energy : -1.08984894819367E+01
total_energy_eV : -2.96562980787151E+02
band_energy : -2.10546552553539E-01
...
===> extra information on forces <===
ewald contribution to reduced grads
1 -0.000000000000 -0.000000000000 -0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
nonlocal contribution to red. grads
1 0.000000000000 0.000000000000 -0.000000000000
2 -0.000000000000 -0.000000000000 -0.000000000000
local psp contribution to red. grads
1 -0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 -0.000000000000 -0.000000000000
core charge xc contribution to reduced grads
1 0.000000000000 -0.000000000000 -0.000000000000
2 -0.000000000000 0.000000000000 0.000000000000
residual contribution to red. grads
1 -0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 -0.000000000000 -0.000000000000
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 8.97343948E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 8.97343948E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.97343948E-06 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -2.6401E-01 GPa]
- sigma(1 1)= 2.64007660E-01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 2.64007660E-01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.64007660E-01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 2, nkpt: 10, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 295, }
cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.1000000 5.1000000 G(1)= -0.0980392 0.0980392 0.0980392
R(2)= 5.1000000 0.0000000 5.1000000 G(2)= 0.0980392 -0.0980392 0.0980392
R(3)= 5.1000000 5.1000000 0.0000000 G(3)= 0.0980392 0.0980392 -0.0980392
Unit cell volume ucvol= 2.6530200E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20
ecut(hartree)= 8.000 => boxcut(ratio)= 2.17788
--------------------------------------------------------------------------------
P newkpt: treating 5 bands with npw= 293 for ikpt= 1 by node 0
P newkpt: treating 5 bands with npw= 281 for ikpt= 2 by node 0
P newkpt: treating 5 bands with npw= 289 for ikpt= 3 by node 0
P newkpt: treating 5 bands with npw= 288 for ikpt= 4 by node 0
P newkpt: treating 5 bands with npw= 292 for ikpt= 5 by node 0
P newkpt: treating 5 bands with npw= 286 for ikpt= 6 by node 0
P newkpt: treating 5 bands with npw= 286 for ikpt= 7 by node 0
P newkpt: treating 5 bands with npw= 283 for ikpt= 8 by node 0
P newkpt: treating 5 bands with npw= 295 for ikpt= 9 by node 0
P newkpt: treating 5 bands with npw= 281 for ikpt= 10 by node 0
_setup2: Arith. and geom. avg. npw (full set) are 286.969 286.941
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -10.891135059568 -1.089E+01 1.089E-02 5.714E+00
prteigrs : about to open file t45o_DS2_EIG
Fermi (or HOMO) energy (hartree) = 0.12338 Average Vxc (hartree)= -0.35770
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 5, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
-0.27276 0.02003 0.08818 0.09123 0.22589
kpt# 2, nband= 5, wtk= 0.09375, kpt= -0.1250 0.5000 0.0000 (reduced coord)
-0.21172 -0.10664 0.05507 0.07902 0.23074
kpt# 3, nband= 5, wtk= 0.09375, kpt= -0.2500 -0.3750 0.0000 (reduced coord)
-0.23421 -0.04295 0.04150 0.05670 0.19866
kpt# 4, nband= 5, wtk= 0.18750, kpt= -0.1250 -0.3750 0.1250 (reduced coord)
-0.21879 -0.07507 0.01865 0.06704 0.25432
kpt# 5, nband= 5, wtk= 0.09375, kpt= -0.1250 0.2500 0.0000 (reduced coord)
-0.25368 -0.03021 0.05434 0.10618 0.24779
kpt# 6, nband= 5, wtk= 0.09375, kpt= -0.2500 0.3750 0.0000 (reduced coord)
-0.19322 -0.10417 -0.00496 0.06776 0.21769
kpt# 7, nband= 5, wtk= 0.09375, kpt= -0.3750 0.5000 0.0000 (reduced coord)
-0.17927 -0.11206 0.01449 0.03994 0.18626
kpt# 8, nband= 5, wtk= 0.18750, kpt= -0.2500 0.5000 0.1250 (reduced coord)
-0.17284 -0.11559 -0.00708 0.03137 0.23706
kpt# 9, nband= 5, wtk= 0.03125, kpt= -0.1250 0.0000 0.0000 (reduced coord)
-0.29231 0.07866 0.12332 0.12338 0.24331
kpt# 10, nband= 5, wtk= 0.03125, kpt= -0.3750 0.0000 0.0000 (reduced coord)
-0.23771 -0.07766 0.09533 0.09579 0.20962
ETOT 2 -10.896185640251 -5.051E-03 2.595E-05 2.218E-01
prteigrs : about to open file t45o_DS2_EIG
Fermi (or HOMO) energy (hartree) = 0.14932 Average Vxc (hartree)= -0.35988
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 5, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
-0.25324 0.04243 0.11130 0.11448 0.23940
kpt# 2, nband= 5, wtk= 0.09375, kpt= -0.1250 0.5000 0.0000 (reduced coord)
-0.19043 -0.08832 0.07625 0.10237 0.24182
kpt# 3, nband= 5, wtk= 0.09375, kpt= -0.2500 -0.3750 0.0000 (reduced coord)
-0.21408 -0.02014 0.06137 0.07842 0.20972
kpt# 4, nband= 5, wtk= 0.18750, kpt= -0.1250 -0.3750 0.1250 (reduced coord)
-0.19812 -0.05396 0.03741 0.08876 0.26634
kpt# 5, nband= 5, wtk= 0.09375, kpt= -0.1250 0.2500 0.0000 (reduced coord)
-0.23425 -0.00937 0.07484 0.13147 0.26172
kpt# 6, nband= 5, wtk= 0.09375, kpt= -0.2500 0.3750 0.0000 (reduced coord)
-0.17169 -0.08361 0.01239 0.09037 0.22812
kpt# 7, nband= 5, wtk= 0.09375, kpt= -0.3750 0.5000 0.0000 (reduced coord)
-0.15820 -0.08988 0.03282 0.06086 0.19269
kpt# 8, nband= 5, wtk= 0.18750, kpt= -0.2500 0.5000 0.1250 (reduced coord)
-0.15144 -0.09378 0.00961 0.05044 0.24796
kpt# 9, nband= 5, wtk= 0.03125, kpt= -0.1250 0.0000 0.0000 (reduced coord)
-0.27330 0.10181 0.14932 0.14932 0.25372
kpt# 10, nband= 5, wtk= 0.03125, kpt= -0.3750 0.0000 0.0000 (reduced coord)
-0.21762 -0.05861 0.11994 0.11994 0.22346
ETOT 3 -10.896301058138 -1.154E-04 1.726E-05 4.966E-03
prteigrs : about to open file t45o_DS2_EIG
Fermi (or HOMO) energy (hartree) = 0.15015 Average Vxc (hartree)= -0.36027
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 5, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
-0.25341 0.04270 0.11174 0.11489 0.23825
kpt# 2, nband= 5, wtk= 0.09375, kpt= -0.1250 0.5000 0.0000 (reduced coord)
-0.19025 -0.08874 0.07637 0.10288 0.24050
kpt# 3, nband= 5, wtk= 0.09375, kpt= -0.2500 -0.3750 0.0000 (reduced coord)
-0.21414 -0.01975 0.06124 0.07867 0.20798
kpt# 4, nband= 5, wtk= 0.18750, kpt= -0.1250 -0.3750 0.1250 (reduced coord)
-0.19807 -0.05389 0.03708 0.08895 0.26504
kpt# 5, nband= 5, wtk= 0.09375, kpt= -0.1250 0.2500 0.0000 (reduced coord)
-0.23435 -0.00934 0.07481 0.13226 0.26080
kpt# 6, nband= 5, wtk= 0.09375, kpt= -0.2500 0.3750 0.0000 (reduced coord)
-0.17147 -0.08364 0.01178 0.09077 0.22628
kpt# 7, nband= 5, wtk= 0.09375, kpt= -0.3750 0.5000 0.0000 (reduced coord)
-0.15808 -0.08955 0.03241 0.06103 0.19052
kpt# 8, nband= 5, wtk= 0.18750, kpt= -0.2500 0.5000 0.1250 (reduced coord)
-0.15118 -0.09352 0.00887 0.05018 0.24636
kpt# 9, nband= 5, wtk= 0.03125, kpt= -0.1250 0.0000 0.0000 (reduced coord)
-0.27353 0.10221 0.15015 0.15015 0.25276
kpt# 10, nband= 5, wtk= 0.03125, kpt= -0.3750 0.0000 0.0000 (reduced coord)
-0.21762 -0.05891 0.12063 0.12063 0.22222
ETOT 4 -10.896302692057 -1.634E-06 8.851E-07 2.578E-05
prteigrs : about to open file t45o_DS2_EIG
Fermi (or HOMO) energy (hartree) = 0.15010 Average Vxc (hartree)= -0.36032
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 5, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
-0.25353 0.04263 0.11167 0.11481 0.23804
kpt# 2, nband= 5, wtk= 0.09375, kpt= -0.1250 0.5000 0.0000 (reduced coord)
-0.19031 -0.08889 0.07627 0.10283 0.24027
kpt# 3, nband= 5, wtk= 0.09375, kpt= -0.2500 -0.3750 0.0000 (reduced coord)
-0.21424 -0.01980 0.06112 0.07860 0.20767
kpt# 4, nband= 5, wtk= 0.18750, kpt= -0.1250 -0.3750 0.1250 (reduced coord)
-0.19816 -0.05397 0.03693 0.08886 0.26479
kpt# 5, nband= 5, wtk= 0.09375, kpt= -0.1250 0.2500 0.0000 (reduced coord)
-0.23445 -0.00943 0.07470 0.13222 0.26065
kpt# 6, nband= 5, wtk= 0.09375, kpt= -0.2500 0.3750 0.0000 (reduced coord)
-0.17153 -0.08374 0.01160 0.09070 0.22596
kpt# 7, nband= 5, wtk= 0.09375, kpt= -0.3750 0.5000 0.0000 (reduced coord)
-0.15815 -0.08960 0.03226 0.06095 0.19014
kpt# 8, nband= 5, wtk= 0.18750, kpt= -0.2500 0.5000 0.1250 (reduced coord)
-0.15124 -0.09357 0.00867 0.05004 0.24606
kpt# 9, nband= 5, wtk= 0.03125, kpt= -0.1250 0.0000 0.0000 (reduced coord)
-0.27365 0.10214 0.15010 0.15010 0.25260
kpt# 10, nband= 5, wtk= 0.03125, kpt= -0.3750 0.0000 0.0000 (reduced coord)
-0.21771 -0.05905 0.12059 0.12059 0.22200
ETOT 5 -10.896302704468 -1.241E-08 3.821E-07 2.127E-08
prteigrs : about to open file t45o_DS2_EIG
Fermi (or HOMO) energy (hartree) = 0.15008 Average Vxc (hartree)= -0.36033
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 5, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
-0.25356 0.04261 0.11164 0.11479 0.23800
kpt# 2, nband= 5, wtk= 0.09375, kpt= -0.1250 0.5000 0.0000 (reduced coord)
-0.19034 -0.08892 0.07624 0.10280 0.24023
kpt# 3, nband= 5, wtk= 0.09375, kpt= -0.2500 -0.3750 0.0000 (reduced coord)
-0.21426 -0.01982 0.06108 0.07857 0.20763
kpt# 4, nband= 5, wtk= 0.18750, kpt= -0.1250 -0.3750 0.1250 (reduced coord)
-0.19818 -0.05400 0.03690 0.08883 0.26475
kpt# 5, nband= 5, wtk= 0.09375, kpt= -0.1250 0.2500 0.0000 (reduced coord)
-0.23448 -0.00946 0.07467 0.13220 0.26062
kpt# 6, nband= 5, wtk= 0.09375, kpt= -0.2500 0.3750 0.0000 (reduced coord)
-0.17155 -0.08377 0.01156 0.09068 0.22592
kpt# 7, nband= 5, wtk= 0.09375, kpt= -0.3750 0.5000 0.0000 (reduced coord)
-0.15818 -0.08963 0.03222 0.06092 0.19009
kpt# 8, nband= 5, wtk= 0.18750, kpt= -0.2500 0.5000 0.1250 (reduced coord)
-0.15127 -0.09360 0.00863 0.05001 0.24601
kpt# 9, nband= 5, wtk= 0.03125, kpt= -0.1250 0.0000 0.0000 (reduced coord)
-0.27368 0.10211 0.15008 0.15008 0.25257
kpt# 10, nband= 5, wtk= 0.03125, kpt= -0.3750 0.0000 0.0000 (reduced coord)
-0.21774 -0.05908 0.12056 0.12056 0.22197
ETOT 6 -10.896302704478 -1.011E-11 1.545E-08 2.007E-10
prteigrs : about to open file t45o_DS2_EIG
Fermi (or HOMO) energy (hartree) = 0.15007 Average Vxc (hartree)= -0.36033
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 5, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
-0.25356 0.04260 0.11164 0.11478 0.23799
kpt# 2, nband= 5, wtk= 0.09375, kpt= -0.1250 0.5000 0.0000 (reduced coord)
-0.19035 -0.08893 0.07624 0.10280 0.24023
kpt# 3, nband= 5, wtk= 0.09375, kpt= -0.2500 -0.3750 0.0000 (reduced coord)
-0.21427 -0.01983 0.06108 0.07856 0.20762
kpt# 4, nband= 5, wtk= 0.18750, kpt= -0.1250 -0.3750 0.1250 (reduced coord)
-0.19819 -0.05401 0.03689 0.08883 0.26475
kpt# 5, nband= 5, wtk= 0.09375, kpt= -0.1250 0.2500 0.0000 (reduced coord)
-0.23449 -0.00947 0.07466 0.13219 0.26061
kpt# 6, nband= 5, wtk= 0.09375, kpt= -0.2500 0.3750 0.0000 (reduced coord)
-0.17156 -0.08377 0.01156 0.09067 0.22591
kpt# 7, nband= 5, wtk= 0.09375, kpt= -0.3750 0.5000 0.0000 (reduced coord)
-0.15818 -0.08963 0.03221 0.06092 0.19008
kpt# 8, nband= 5, wtk= 0.18750, kpt= -0.2500 0.5000 0.1250 (reduced coord)
-0.15127 -0.09360 0.00863 0.05000 0.24601
kpt# 9, nband= 5, wtk= 0.03125, kpt= -0.1250 0.0000 0.0000 (reduced coord)
-0.27369 0.10211 0.15007 0.15007 0.25256
kpt# 10, nband= 5, wtk= 0.03125, kpt= -0.3750 0.0000 0.0000 (reduced coord)
-0.21774 -0.05909 0.12056 0.12056 0.22196
ETOT 7 -10.896302704478 1.386E-13 7.549E-09 1.103E-12
prteigrs : about to open file t45o_DS2_EIG
Fermi (or HOMO) energy (hartree) = 0.15007 Average Vxc (hartree)= -0.36033
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 5, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
-0.25356 0.04260 0.11164 0.11478 0.23799
kpt# 2, nband= 5, wtk= 0.09375, kpt= -0.1250 0.5000 0.0000 (reduced coord)
-0.19035 -0.08893 0.07624 0.10280 0.24023
kpt# 3, nband= 5, wtk= 0.09375, kpt= -0.2500 -0.3750 0.0000 (reduced coord)
-0.21427 -0.01983 0.06108 0.07856 0.20762
kpt# 4, nband= 5, wtk= 0.18750, kpt= -0.1250 -0.3750 0.1250 (reduced coord)
-0.19819 -0.05401 0.03689 0.08883 0.26475
kpt# 5, nband= 5, wtk= 0.09375, kpt= -0.1250 0.2500 0.0000 (reduced coord)
-0.23449 -0.00947 0.07466 0.13219 0.26061
kpt# 6, nband= 5, wtk= 0.09375, kpt= -0.2500 0.3750 0.0000 (reduced coord)
-0.17156 -0.08377 0.01156 0.09067 0.22591
kpt# 7, nband= 5, wtk= 0.09375, kpt= -0.3750 0.5000 0.0000 (reduced coord)
-0.15818 -0.08963 0.03221 0.06092 0.19008
kpt# 8, nband= 5, wtk= 0.18750, kpt= -0.2500 0.5000 0.1250 (reduced coord)
-0.15127 -0.09360 0.00863 0.05000 0.24601
kpt# 9, nband= 5, wtk= 0.03125, kpt= -0.1250 0.0000 0.0000 (reduced coord)
-0.27369 0.10211 0.15007 0.15007 0.25256
kpt# 10, nband= 5, wtk= 0.03125, kpt= -0.3750 0.0000 0.0000 (reduced coord)
-0.21774 -0.05909 0.12056 0.12056 0.22196
At SCF step 7, etot is converged :
for the second time, diff in etot= 1.386E-13 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.16561329E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.16561329E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.16561329E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.1000000, 5.1000000, ]
- [ 5.1000000, 0.0000000, 5.1000000, ]
- [ 5.1000000, 5.1000000, 0.0000000, ]
lattice_lengths: [ 7.21249, 7.21249, 7.21249, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.6530200E+02
convergence: {deltae: 1.386E-13, res2: 1.103E-12, residm: 7.549E-09, diffor: null, }
etotal : -1.08963027E+01
entropy : 0.00000000E+00
fermie : 1.50071528E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 6.16561329E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 6.16561329E-03, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 6.16561329E-03, ]
pressure_GPa: -1.8140E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.71116587
2 2.00000 1.71116587
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 15.422E-11; max= 75.492E-10
-0.1250 -0.2500 0.0000 1 3.50346E-15 kpt; spin; max resid(k); each band:
2.58E-16 6.00E-17 2.45E-18 6.87E-17 3.50E-15
-0.1250 0.5000 0.0000 1 3.43382E-13 kpt; spin; max resid(k); each band:
8.50E-17 3.32E-16 1.39E-16 1.80E-18 3.43E-13
-0.2500 -0.3750 0.0000 1 1.34450E-14 kpt; spin; max resid(k); each band:
3.06E-16 4.39E-17 1.09E-16 1.47E-18 1.34E-14
-0.1250 -0.3750 0.1250 1 1.61202E-10 kpt; spin; max resid(k); each band:
2.02E-16 1.33E-16 2.32E-16 6.13E-17 1.61E-10
-0.1250 0.2500 0.0000 1 8.85073E-14 kpt; spin; max resid(k); each band:
1.59E-16 2.09E-16 1.12E-16 2.07E-18 8.85E-14
-0.2500 0.3750 0.0000 1 3.22676E-16 kpt; spin; max resid(k); each band:
4.02E-17 2.48E-16 1.67E-16 2.61E-17 3.23E-16
-0.3750 0.5000 0.0000 1 1.77597E-14 kpt; spin; max resid(k); each band:
1.91E-16 7.38E-17 4.59E-17 3.23E-17 1.78E-14
-0.2500 0.5000 0.1250 1 3.83024E-15 kpt; spin; max resid(k); each band:
7.98E-17 1.08E-16 6.68E-17 1.66E-16 3.83E-15
-0.1250 0.0000 0.0000 1 7.54920E-09 kpt; spin; max resid(k); each band:
1.37E-16 4.23E-17 1.28E-17 1.17E-17 7.55E-09
-0.3750 0.0000 0.0000 1 4.82807E-16 kpt; spin; max resid(k); each band:
1.85E-16 3.63E-16 2.96E-18 2.96E-18 4.83E-16
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.34940188190450 1.34940188190450 1.34940188190450
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.200000000000 10.200000000000 10.200000000000 bohr
= 5.397607527618 5.397607527618 5.397607527618 angstroms
prteigrs : about to open file t45o_DS2_EIG
Fermi (or HOMO) energy (hartree) = 0.15007 Average Vxc (hartree)= -0.36033
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 5, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
-0.25356 0.04260 0.11164 0.11478 0.23799
kpt# 2, nband= 5, wtk= 0.09375, kpt= -0.1250 0.5000 0.0000 (reduced coord)
-0.19035 -0.08893 0.07624 0.10280 0.24023
kpt# 3, nband= 5, wtk= 0.09375, kpt= -0.2500 -0.3750 0.0000 (reduced coord)
-0.21427 -0.01983 0.06108 0.07856 0.20762
kpt# 4, nband= 5, wtk= 0.18750, kpt= -0.1250 -0.3750 0.1250 (reduced coord)
-0.19819 -0.05401 0.03689 0.08883 0.26475
kpt# 5, nband= 5, wtk= 0.09375, kpt= -0.1250 0.2500 0.0000 (reduced coord)
-0.23449 -0.00947 0.07466 0.13219 0.26061
kpt# 6, nband= 5, wtk= 0.09375, kpt= -0.2500 0.3750 0.0000 (reduced coord)
-0.17156 -0.08377 0.01156 0.09067 0.22591
kpt# 7, nband= 5, wtk= 0.09375, kpt= -0.3750 0.5000 0.0000 (reduced coord)
-0.15818 -0.08963 0.03221 0.06092 0.19008
kpt# 8, nband= 5, wtk= 0.18750, kpt= -0.2500 0.5000 0.1250 (reduced coord)
-0.15127 -0.09360 0.00863 0.05000 0.24601
kpt# 9, nband= 5, wtk= 0.03125, kpt= -0.1250 0.0000 0.0000 (reduced coord)
-0.27369 0.10211 0.15007 0.15007 0.25256
kpt# 10, nband= 5, wtk= 0.03125, kpt= -0.3750 0.0000 0.0000 (reduced coord)
-0.21774 -0.05909 0.12056 0.12056 0.22196
Total charge density [el/Bohr^3]
) Maximum= 8.7007E-02 at reduced coord. 0.1000 0.1000 0.7000
)Next maximum= 8.7007E-02 at reduced coord. 0.1500 0.1500 0.5500
) Minimum= 3.5562E-03 at reduced coord. 0.5000 0.5000 0.5000
)Next minimum= 3.5562E-03 at reduced coord. 0.7500 0.7500 0.7500
Integrated= 8.0000E+00
--- !EnergyTerms
iteration_state : {dtset: 2, }
comment : Components of total free energy in Hartree
kinetic : 3.03226658051362E+00
hartree : 5.39021782688543E-01
xc : -5.59548654240453E+00
Ewald energy : -8.44987928492837E+00
psp_core : 5.49192913357830E-01
local_psp : -2.62026436355841E+00
non_local_psp : 1.64884620985309E+00
total_energy : -1.08963027044782E+01
total_energy_eV : -2.96503475546313E+02
band_energy : -2.09738597066542E-01
...
===> extra information on forces <===
ewald contribution to reduced grads
1 -0.000000000000 -0.000000000000 -0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
nonlocal contribution to red. grads
1 0.000000000000 -0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
local psp contribution to red. grads
1 -0.000000000000 0.000000000000 0.000000000000
2 -0.000000000000 -0.000000000000 -0.000000000000
core charge xc contribution to reduced grads
1 0.000000000000 -0.000000000000 -0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
residual contribution to red. grads
1 -0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 -0.000000000000 -0.000000000000
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.16561329E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.16561329E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.16561329E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.8140E+02 GPa]
- sigma(1 1)= 1.81398575E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.81398575E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.81398575E+02 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.0200000000E+01 1.0200000000E+01 1.0200000000E+01 Bohr
amu 2.80855000E+01 2.80855000E+01
ecut 8.00000000E+00 Hartree
etotal1 -1.0898489482E+01
etotal2 -1.0896302704E+01
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart2 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
- fftalg 512
ixc 7
jdtset 1 2
kpt -1.25000000E-01 -2.50000000E-01 0.00000000E+00
-1.25000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 3.75000000E-01 0.00000000E+00
-3.75000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 1.25000000E-01
-1.25000000E-01 0.00000000E+00 0.00000000E+00
-3.75000000E-01 0.00000000E+00 0.00000000E+00
kptrlatt 4 -4 4 -4 4 4 -4 -4 4
kptrlen 4.08000000E+01
P mkmem 10
natom 2
nband 5
ndtset 2
ngfft 20 20 20
nkpt 10
nstep 20
nsym 48
ntypat 2
occ 2.000000 2.000000 2.000000 2.000000 0.000000
optnlxccc 2
prtvol 10
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 227
strten1 8.9734394825E-06 8.9734394825E-06 8.9734394825E-06
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 6.1656132922E-03 6.1656132922E-03 6.1656132922E-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
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
tnons 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
toldfe 1.00000000E-10 Hartree
typat1 1 1
typat2 2 2
wtk 0.09375 0.09375 0.09375 0.18750 0.09375 0.09375
0.09375 0.18750 0.03125 0.03125
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.3494018819E+00 1.3494018819E+00 1.3494018819E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5500000000E+00 2.5500000000E+00 2.5500000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 14.00000 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] Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems,
- using density-functional theory.
- M. Fuchs and, M. Scheffler, Comput. Phys. Commun. 119, 67 (1999).
- Comment: Some pseudopotential generated using the FHI code were used.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#fuchs1999
-
- [3] ABINIT: Overview, and focus on selected capabilities
- J. Chem. Phys. 152, 124102 (2020).
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
- G.Brunin, D.Caliste, M.Cote,
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
- A.Martin,
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
- Comment: a global overview of ABINIT, with focus on selected capabilities .
- Note that a version of this paper, that is not formatted for J. Chem. Phys
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
-
- [4] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- And optionally:
-
- [5] ABINIT: First-principles approach of materials and nanosystem properties.
- Computer Phys. Comm. 180, 2582-2615 (2009).
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
- Comment: the third generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
-
- Proc. 0 individual time (sec): cpu= 1.4 wall= 3.0
================================================================================
Calculation completed.
.Delivered 2 WARNINGs and 3 COMMENTs to log file.
+Overall time at end (sec) : cpu= 1.4 wall= 3.0
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