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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 19h05 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/tutorial_tbase4_8/tbase4_8.abi
- output file -> tbase4_8.abo
- root for input files -> tbase4_8i
- root for output files -> tbase4_8o
DATASET 1 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
lnmax = 6 mgfft = 60 mpssoang = 3 mqgrid = 3001
natom = 5 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 16 n1xccc = 2501 ntypat = 1
occopt = 4 xclevel = 1
- mband = 11 mffmem = 1 mkmem = 6
mpw = 544 nfft = 8640 nkpt = 6
For the susceptibility and dielectric matrices, or tddft :
mgfft = 40 nbnd_in_blk= 6 nfft = 2560 npw = 121
================================================================================
P This job should need less than 5.412 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.550 Mbytes ; DEN or POT disk file : 0.068 Mbytes.
================================================================================
DATASET 2 : space group P4/n m m (#129); Bravais tP (primitive tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
lnmax = 6 mgfft = 72 mpssoang = 3 mqgrid = 3001
natom = 6 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 16 n1xccc = 2501 ntypat = 1
occopt = 4 xclevel = 1
- mband = 12 mffmem = 1 mkmem = 6
mpw = 628 nfft = 10368 nkpt = 6
For the susceptibility and dielectric matrices, or tddft :
mgfft = 45 nbnd_in_blk= 6 nfft = 2880 npw = 141
================================================================================
P This job should need less than 6.311 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.692 Mbytes ; DEN or POT disk file : 0.081 Mbytes.
================================================================================
DATASET 3 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
lnmax = 6 mgfft = 80 mpssoang = 3 mqgrid = 3001
natom = 7 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 16 n1xccc = 2501 ntypat = 1
occopt = 4 xclevel = 1
- mband = 15 mffmem = 1 mkmem = 6
mpw = 692 nfft = 11520 nkpt = 6
For the susceptibility and dielectric matrices, or tddft :
mgfft = 50 nbnd_in_blk= 6 nfft = 3200 npw = 151
================================================================================
P This job should need less than 7.080 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.952 Mbytes ; DEN or POT disk file : 0.090 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 7.5593333886E+00 7.5593333886E+00 7.5593333886E+00 Bohr
amu 2.69815390E+01
chksymtnons 0
ecut 6.00000000E+00 Hartree
- fftalg 512
iprcel 45
ixc -1012
jdtset 1 2 3
kpt -1.25000000E-01 0.00000000E+00 0.00000000E+00
-3.75000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 1.25000000E-01 0.00000000E+00
5.00000000E-01 1.25000000E-01 0.00000000E+00
-3.75000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 3.75000000E-01 0.00000000E+00
kptrlatt 4 4 0 -4 4 0 0 0 1
kptrlen 3.02373336E+01
P mkmem 6
natom1 5
natom2 6
natom3 7
nband1 11
nband2 12
nband3 15
ndtset 3
ngfft1 12 12 60
ngfft2 12 12 72
ngfft3 12 12 80
nkpt 6
nstep 10
nsym 16
ntypat 1
occ1 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 1.000000 0.000000 0.000000 0.000000
occ2 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
occ3 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000 0.000000
occopt 4
rprim1 5.0000000000E-01 -5.0000000000E-01 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 3.5000000000E+00
rprim2 5.0000000000E-01 -5.0000000000E-01 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 4.0000000000E+00
rprim3 5.0000000000E-01 -5.0000000000E-01 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 4.5000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 0.00000000E+00
spgroup1 123
spgroup2 129
spgroup3 123
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
-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 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 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 0 0 1
tnons1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.4285714
0.0000000 0.0000000 -0.4285714 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.4285714
0.0000000 0.0000000 -0.4285714 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.4285714
0.0000000 0.0000000 -0.4285714 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.4285714
0.0000000 0.0000000 -0.4285714 0.0000000 0.0000000 0.0000000
tnons2 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 -0.3750000
0.5000000 0.5000000 -0.3750000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 -0.3750000
0.5000000 0.5000000 -0.3750000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 -0.3750000
0.5000000 0.5000000 -0.3750000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 -0.3750000
0.5000000 0.5000000 -0.3750000 0.0000000 0.0000000 0.0000000
tnons3 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.3333333
0.0000000 0.0000000 -0.3333333 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.3333333
0.0000000 0.0000000 -0.3333333 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.3333333
0.0000000 0.0000000 -0.3333333 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.3333333
0.0000000 0.0000000 -0.3333333 0.0000000 0.0000000 0.0000000
toldfe 1.00000000E-06 Hartree
tsmear 4.00000000E-02 Hartree
typat1 1 1 1 1 1
typat2 1 1 1 1 1 1
typat3 1 1 1 1 1 1 1
wtk 0.12500 0.12500 0.25000 0.12500 0.25000 0.12500
xangst1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 2.0001134707E+00 2.0001134707E+00
0.0000000000E+00 0.0000000000E+00 4.0002269414E+00
0.0000000000E+00 2.0001134707E+00 6.0003404121E+00
0.0000000000E+00 0.0000000000E+00 8.0004538828E+00
xangst2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 2.0001134707E+00 2.0001134707E+00
0.0000000000E+00 0.0000000000E+00 4.0002269414E+00
0.0000000000E+00 2.0001134707E+00 6.0003404121E+00
0.0000000000E+00 0.0000000000E+00 8.0004538828E+00
0.0000000000E+00 2.0001134707E+00 1.0000567353E+01
xangst3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-6.4723428655E-18 2.0001134707E+00 2.0001134707E+00
0.0000000000E+00 0.0000000000E+00 4.0002269414E+00
-6.4723428655E-18 2.0001134707E+00 6.0003404121E+00
0.0000000000E+00 0.0000000000E+00 8.0004538828E+00
-6.4723428655E-18 2.0001134707E+00 1.0000567353E+01
0.0000000000E+00 0.0000000000E+00 1.2000680824E+01
xcart1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 3.7796666943E+00 3.7796666943E+00
0.0000000000E+00 0.0000000000E+00 7.5593333886E+00
0.0000000000E+00 3.7796666943E+00 1.1339000083E+01
0.0000000000E+00 0.0000000000E+00 1.5118666777E+01
xcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 3.7796666943E+00 3.7796666943E+00
0.0000000000E+00 0.0000000000E+00 7.5593333886E+00
0.0000000000E+00 3.7796666943E+00 1.1339000083E+01
0.0000000000E+00 0.0000000000E+00 1.5118666777E+01
0.0000000000E+00 3.7796666943E+00 1.8898333471E+01
xcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-1.2230955454E-17 3.7796666943E+00 3.7796666943E+00
0.0000000000E+00 0.0000000000E+00 7.5593333886E+00
-1.2230955454E-17 3.7796666943E+00 1.1339000083E+01
0.0000000000E+00 0.0000000000E+00 1.5118666777E+01
-1.2230955454E-17 3.7796666943E+00 1.8898333471E+01
0.0000000000E+00 0.0000000000E+00 2.2678000166E+01
xred1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-5.0000000000E-01 5.0000000000E-01 1.4285714286E-01
0.0000000000E+00 0.0000000000E+00 2.8571428571E-01
-5.0000000000E-01 5.0000000000E-01 4.2857142857E-01
0.0000000000E+00 0.0000000000E+00 5.7142857143E-01
xred2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-5.0000000000E-01 5.0000000000E-01 1.2500000000E-01
0.0000000000E+00 0.0000000000E+00 2.5000000000E-01
-5.0000000000E-01 5.0000000000E-01 3.7500000000E-01
0.0000000000E+00 0.0000000000E+00 5.0000000000E-01
-5.0000000000E-01 5.0000000000E-01 6.2500000000E-01
xred3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-5.0000000000E-01 5.0000000000E-01 1.1111111111E-01
0.0000000000E+00 0.0000000000E+00 2.2222222222E-01
-5.0000000000E-01 5.0000000000E-01 3.3333333333E-01
0.0000000000E+00 0.0000000000E+00 4.4444444444E-01
-5.0000000000E-01 5.0000000000E-01 5.5555555556E-01
0.0000000000E+00 0.0000000000E+00 6.6666666667E-01
znucl 13.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 5, nkpt: 6, mband: 11, nsppol: 1, nspinor: 1, nspden: 1, mpw: 544, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 1.50000000E+01, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 4.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.7796667 -3.7796667 0.0000000 G(1)= 0.1322868 -0.1322868 0.0000000
R(2)= 3.7796667 3.7796667 0.0000000 G(2)= 0.1322868 0.1322868 0.0000000
R(3)= 0.0000000 0.0000000 26.4576669 G(3)= 0.0000000 0.0000000 0.0377962
Unit cell volume ucvol= 7.5594212E+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= 12 12 60
ecut(hartree)= 6.000 => boxcut(ratio)= 2.03597
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/Al.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/Al.psp8
- Al ONCVPSP-3.3.0 r_core= 1.76802 1.76802 1.70587
- 13.00000 3.00000 171102 znucl, zion, pspdat
8 -1012 2 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000000000 5.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2 2
extension_switch 1
pspatm : epsatm= 0.57439192
--- l ekb(1:nproj) -->
0 5.725870 0.726131
1 6.190420 0.914022
2 -4.229503 -0.925599
pspatm: atomic psp has been read and splines computed
4.30793940E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 531.750 531.680
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -11.565348603830 -1.157E+01 8.366E-03 9.359E+02
ETOT 2 -11.743183678967 -1.778E-01 4.622E-04 6.144E+01
ETOT 3 -11.754728127644 -1.154E-02 2.112E-04 4.690E-02
ETOT 4 -11.754755115881 -2.699E-05 3.625E-05 3.189E-03
ETOT 5 -11.754755832143 -7.163E-07 2.132E-05 2.825E-05
ETOT 6 -11.754755842794 -1.065E-08 1.207E-05 3.931E-07
At SCF step 6, etot is converged :
for the second time, diff in etot= 1.065E-08 < toldfe= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.42196301E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.42196301E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -2.30061222E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.7796667, -3.7796667, 0.0000000, ]
- [ 3.7796667, 3.7796667, 0.0000000, ]
- [ 0.0000000, 0.0000000, 26.4576669, ]
lattice_lengths: [ 5.34526, 5.34526, 26.45767, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.5594212E+02
convergence: {deltae: -1.065E-08, res2: 3.931E-07, residm: 1.207E-05, diffor: null, }
etotal : -1.17547558E+01
entropy : 0.00000000E+00
fermie : 1.67304831E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.42196301E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.42196301E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -2.30061222E-05, ]
pressure_GPa: -2.5634E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
- [ -5.0000E-01, 5.0000E-01, 1.4286E-01, Al]
- [ 0.0000E+00, 0.0000E+00, 2.8571E-01, Al]
- [ -5.0000E-01, 5.0000E-01, 4.2857E-01, Al]
- [ 0.0000E+00, 0.0000E+00, 5.7143E-01, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -2.51546087E-03, ]
- [ -0.00000000E+00, -0.00000000E+00, -8.89712223E-04, ]
- [ -0.00000000E+00, -0.00000000E+00, 1.73472348E-19, ]
- [ -0.00000000E+00, -0.00000000E+00, 8.89712223E-04, ]
- [ -0.00000000E+00, -0.00000000E+00, 2.51546087E-03, ]
force_length_stats: {min: 1.73472348E-19, max: 2.51546087E-03, mean: 1.36206924E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.88993964
2 2.00000 0.89670165
3 2.00000 0.93735033
4 2.00000 0.92746518
5 2.00000 0.89173161
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 33.797E-08; max= 12.070E-06
reduced coordinates (array xred) for 5 atoms
0.000000000000 0.000000000000 0.000000000000
-0.500000000000 0.500000000000 0.142857142857
0.000000000000 0.000000000000 0.285714285714
-0.500000000000 0.500000000000 0.428571428571
0.000000000000 0.000000000000 0.571428571429
rms dE/dt= 2.5777E-02; max dE/dt= 6.6553E-02; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.066553225748
2 0.000000000000 0.000000000000 0.023539709604
3 0.000000000000 0.000000000000 0.000000000000
4 0.000000000000 0.000000000000 -0.023539709604
5 0.000000000000 0.000000000000 -0.066553225748
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.00000000000000 2.00011347069027 2.00011347069027
3 0.00000000000000 0.00000000000000 4.00022694138053
4 0.00000000000000 2.00011347069027 6.00034041207080
5 0.00000000000000 0.00000000000000 8.00045388276107
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00251546087187
2 -0.00000000000000 -0.00000000000000 -0.00088971222325
3 -0.00000000000000 -0.00000000000000 0.00000000000000
4 -0.00000000000000 -0.00000000000000 0.00088971222325
5 -0.00000000000000 -0.00000000000000 0.00251546087187
frms,max,avg= 9.7427794E-04 2.5154609E-03 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.12935018791094
2 -0.00000000000000 -0.00000000000000 -0.04575083816699
3 -0.00000000000000 -0.00000000000000 0.00000000000000
4 -0.00000000000000 -0.00000000000000 0.04575083816699
5 -0.00000000000000 -0.00000000000000 0.12935018791094
frms,max,avg= 5.0099382E-02 1.2935019E-01 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.559333388600 7.559333388600 7.559333388600 bohr
= 4.000226941381 4.000226941381 4.000226941381 angstroms
prteigrs : about to open file tbase4_8o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.16730 Average Vxc (hartree)= -0.30542
Eigenvalues (hartree) for nkpt= 6 k points:
kpt# 1, nband= 11, wtk= 0.12500, kpt= -0.1250 0.0000 0.0000 (reduced coord)
-0.23051 -0.19537 -0.13827 -0.06451 0.02665 0.10001 0.20148 0.25402
0.28439 0.33192 0.33968
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00002 2.08236 0.02987 0.00319
0.00021 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 4.16713576405785E+00
hartree : 8.04594038376080E+00
xc : -5.48068536143353E+00
Ewald energy : -3.78225962282496E+00
psp_core : 5.69876881015122E-02
local_psp : -1.68982327544002E+01
non_local_psp : 2.13890101338570E+00
internal : -1.17522128893529E+01
'-kT*entropy' : -2.54295344152276E-03
total_energy : -1.17547558427944E+01
total_energy_eV : -3.19863173418856E+02
band_energy : 1.50181559567639E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.42196301E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.42196301E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -2.30061222E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -2.5634E+00 GPa]
- sigma(1 1)= 4.18355890E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 4.18355890E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -6.76863371E-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: 6, nkpt: 6, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 628, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 1.80000000E+01, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 4.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.7796667 -3.7796667 0.0000000 G(1)= 0.1322868 -0.1322868 0.0000000
R(2)= 3.7796667 3.7796667 0.0000000 G(2)= 0.1322868 0.1322868 0.0000000
R(3)= 0.0000000 0.0000000 30.2373336 G(3)= 0.0000000 0.0000000 0.0330717
Unit cell volume ucvol= 8.6393386E+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= 12 12 72
ecut(hartree)= 6.000 => boxcut(ratio)= 2.03597
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/Al.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/Al.psp8
- Al ONCVPSP-3.3.0 r_core= 1.76802 1.76802 1.70587
- 13.00000 3.00000 171102 znucl, zion, pspdat
8 -1012 2 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000000000 5.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2 2
extension_switch 1
pspatm : epsatm= 0.57439192
--- l ekb(1:nproj) -->
0 5.725870 0.726131
1 6.190420 0.914022
2 -4.229503 -0.925599
pspatm: atomic psp has been read and splines computed
6.20343274E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 606.500 606.396
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -13.872459520725 -1.387E+01 1.087E-02 1.649E+03
ETOT 2 -14.084841844523 -2.124E-01 4.552E-04 2.231E+02
ETOT 3 -14.116334697409 -3.149E-02 6.422E-04 5.037E-02
ETOT 4 -14.116378487051 -4.379E-05 3.905E-05 4.820E-02
ETOT 5 -14.116387959486 -9.472E-06 1.594E-05 6.797E-05
ETOT 6 -14.116388308311 -3.488E-07 3.669E-06 7.455E-06
ETOT 7 -14.116388406317 -9.801E-08 2.144E-06 1.614E-06
At SCF step 7, etot is converged :
for the second time, diff in etot= 9.801E-08 < toldfe= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.33054641E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.33054641E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.69301885E-06 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.7796667, -3.7796667, 0.0000000, ]
- [ 3.7796667, 3.7796667, 0.0000000, ]
- [ 0.0000000, 0.0000000, 30.2373336, ]
lattice_lengths: [ 5.34526, 5.34526, 30.23733, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 8.6393386E+02
convergence: {deltae: -9.801E-08, res2: 1.614E-06, residm: 2.144E-06, diffor: null, }
etotal : -1.41163884E+01
entropy : 0.00000000E+00
fermie : 1.82545780E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.33054641E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.33054641E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 5.69301885E-06, ]
pressure_GPa: -2.6656E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
- [ -5.0000E-01, 5.0000E-01, 1.2500E-01, Al]
- [ 0.0000E+00, 0.0000E+00, 2.5000E-01, Al]
- [ -5.0000E-01, 5.0000E-01, 3.7500E-01, Al]
- [ 0.0000E+00, 0.0000E+00, 5.0000E-01, Al]
- [ -5.0000E-01, 5.0000E-01, 6.2500E-01, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -3.25364989E-03, ]
- [ -0.00000000E+00, -0.00000000E+00, 1.23991278E-03, ]
- [ -0.00000000E+00, -0.00000000E+00, -1.66763657E-03, ]
- [ -0.00000000E+00, -0.00000000E+00, 1.66763657E-03, ]
- [ -0.00000000E+00, -0.00000000E+00, -1.23991278E-03, ]
- [ -0.00000000E+00, -0.00000000E+00, 3.25364989E-03, ]
force_length_stats: {min: 1.23991278E-03, max: 3.25364989E-03, mean: 2.05373308E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.88108034
2 2.00000 0.91977905
3 2.00000 0.92414802
4 2.00000 0.92414802
5 2.00000 0.91977905
6 2.00000 0.88108034
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 35.309E-09; max= 21.440E-07
reduced coordinates (array xred) for 6 atoms
0.000000000000 0.000000000000 0.000000000000
-0.500000000000 0.500000000000 0.125000000000
0.000000000000 0.000000000000 0.250000000000
-0.500000000000 0.500000000000 0.375000000000
0.000000000000 0.000000000000 0.500000000000
-0.500000000000 0.500000000000 0.625000000000
rms dE/dt= 3.8912E-02; max dE/dt= 9.8382E-02; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.098381696932
2 0.000000000000 0.000000000000 -0.037491656424
3 0.000000000000 0.000000000000 0.050424883254
4 0.000000000000 0.000000000000 -0.050424883254
5 0.000000000000 0.000000000000 0.037491656424
6 0.000000000000 0.000000000000 -0.098381696932
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.00000000000000 2.00011347069027 2.00011347069027
3 0.00000000000000 0.00000000000000 4.00022694138053
4 0.00000000000000 2.00011347069027 6.00034041207080
5 0.00000000000000 0.00000000000000 8.00045388276107
6 0.00000000000000 2.00011347069027 10.00056735345133
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00325364988798
2 -0.00000000000000 -0.00000000000000 0.00123991278386
3 -0.00000000000000 -0.00000000000000 -0.00166763657131
4 -0.00000000000000 -0.00000000000000 0.00166763657131
5 -0.00000000000000 -0.00000000000000 -0.00123991278386
6 -0.00000000000000 -0.00000000000000 0.00325364988798
frms,max,avg= 1.2868840E-03 3.2536499E-03 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.16730939014521
2 -0.00000000000000 -0.00000000000000 0.06375887352424
3 -0.00000000000000 -0.00000000000000 -0.08575331315167
4 -0.00000000000000 -0.00000000000000 0.08575331315167
5 -0.00000000000000 -0.00000000000000 -0.06375887352424
6 -0.00000000000000 -0.00000000000000 0.16730939014521
frms,max,avg= 6.6174229E-02 1.6730939E-01 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.559333388600 7.559333388600 7.559333388600 bohr
= 4.000226941381 4.000226941381 4.000226941381 angstroms
prteigrs : about to open file tbase4_8o_DS2_EIG
Fermi (or HOMO) energy (hartree) = 0.18255 Average Vxc (hartree)= -0.31408
Eigenvalues (hartree) for nkpt= 6 k points:
kpt# 1, nband= 12, wtk= 0.12500, kpt= -0.1250 0.0000 0.0000 (reduced coord)
-0.21857 -0.19352 -0.15265 -0.09702 -0.03022 0.05339 0.10556 0.22035
0.26643 0.27119 0.29010 0.32622
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00014 2.04532 0.01425
0.00371 0.00284 0.00059 0.00001
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 2, }
comment : Components of total free energy in Hartree
kinetic : 5.02433433399487E+00
hartree : 1.03012088539597E+01
xc : -6.59846947772730E+00
Ewald energy : -4.15164178451522E+00
psp_core : 7.18044870079053E-02
local_psp : -2.13294118321278E+01
non_local_psp : 2.56427300292014E+00
internal : -1.41179024164877E+01
'-kT*entropy' : 1.51401017082579E-03
total_energy : -1.41163884063169E+01
total_energy_eV : -3.84126463641142E+02
band_energy : 4.14230537580419E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.33054641E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.33054641E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.69301885E-06 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -2.6656E+00 GPa]
- sigma(1 1)= 3.91460203E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 3.91460203E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.67494369E-01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 7, nkpt: 6, mband: 15, nsppol: 1, nspinor: 1, nspden: 1, mpw: 692, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 2.10000000E+01, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 4.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.7796667 -3.7796667 0.0000000 G(1)= 0.1322868 -0.1322868 0.0000000
R(2)= 3.7796667 3.7796667 0.0000000 G(2)= 0.1322868 0.1322868 0.0000000
R(3)= 0.0000000 0.0000000 34.0170002 G(3)= 0.0000000 0.0000000 0.0293971
Unit cell volume ucvol= 9.7192559E+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= 12 12 80
ecut(hartree)= 6.000 => boxcut(ratio)= 2.03597
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/Al.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/Al.psp8
- Al ONCVPSP-3.3.0 r_core= 1.76802 1.76802 1.70587
- 13.00000 3.00000 171102 znucl, zion, pspdat
8 -1012 2 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000000000 5.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2 2
extension_switch 1
pspatm : epsatm= 0.57439192
--- l ekb(1:nproj) -->
0 5.725870 0.726131
1 6.190420 0.914022
2 -4.229503 -0.925599
pspatm: atomic psp has been read and splines computed
8.44356123E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 682.250 682.140
================================================================================
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -16.168798102358 -1.617E+01 1.205E-02 2.562E+03
ETOT 2 -16.456278709098 -2.875E-01 6.662E-04 1.493E+02
ETOT 3 -16.473632407119 -1.735E-02 4.727E-04 2.089E-01
ETOT 4 -16.473695668028 -6.326E-05 1.317E-04 9.419E-03
ETOT 5 -16.473699727623 -4.060E-06 9.204E-05 3.572E-04
ETOT 6 -16.473700393439 -6.658E-07 2.430E-05 2.950E-05
ETOT 7 -16.473700646561 -2.531E-07 1.625E-05 2.141E-06
At SCF step 7, etot is converged :
for the second time, diff in etot= 2.531E-07 < toldfe= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.31366598E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.31366598E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.43006855E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.7796667, -3.7796667, 0.0000000, ]
- [ 3.7796667, 3.7796667, 0.0000000, ]
- [ 0.0000000, 0.0000000, 34.0170002, ]
lattice_lengths: [ 5.34526, 5.34526, 34.01700, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 9.7192559E+02
convergence: {deltae: -2.531E-07, res2: 2.141E-06, residm: 1.625E-05, diffor: null, }
etotal : -1.64737006E+01
entropy : 0.00000000E+00
fermie : 1.94785223E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.31366598E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.31366598E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -1.43006855E-05, ]
pressure_GPa: -2.4364E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
- [ -5.0000E-01, 5.0000E-01, 1.1111E-01, Al]
- [ 0.0000E+00, 0.0000E+00, 2.2222E-01, Al]
- [ -5.0000E-01, 5.0000E-01, 3.3333E-01, Al]
- [ 0.0000E+00, 0.0000E+00, 4.4444E-01, Al]
- [ -5.0000E-01, 5.0000E-01, 5.5556E-01, Al]
- [ 0.0000E+00, 0.0000E+00, 6.6667E-01, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -3.33790515E-03, ]
- [ -0.00000000E+00, -0.00000000E+00, 8.98983876E-04, ]
- [ -0.00000000E+00, -0.00000000E+00, 6.44401463E-04, ]
- [ -0.00000000E+00, -0.00000000E+00, -6.19544099E-20, ]
- [ -0.00000000E+00, -0.00000000E+00, -6.44401463E-04, ]
- [ -0.00000000E+00, -0.00000000E+00, -8.98983876E-04, ]
- [ -0.00000000E+00, -0.00000000E+00, 3.33790515E-03, ]
force_length_stats: {min: 6.19544099E-20, max: 3.33790515E-03, mean: 1.39465443E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.89346853
2 2.00000 0.91279111
3 2.00000 0.93851597
4 2.00000 0.93602234
5 2.00000 0.91888626
6 2.00000 0.91554666
7 2.00000 0.90140867
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 39.045E-08; max= 16.246E-06
reduced coordinates (array xred) for 7 atoms
0.000000000000 0.000000000000 0.000000000000
-0.500000000000 0.500000000000 0.111111111111
0.000000000000 0.000000000000 0.222222222222
-0.500000000000 0.500000000000 0.333333333333
0.000000000000 0.000000000000 0.444444444444
-0.500000000000 0.500000000000 0.555555555556
0.000000000000 0.000000000000 0.666666666667
rms dE/dt= 3.6915E-02; max dE/dt= 1.1355E-01; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.113545520239
2 0.000000000000 0.000000000000 -0.030580734750
3 0.000000000000 0.000000000000 -0.021920604742
4 0.000000000000 0.000000000000 0.000000000000
5 0.000000000000 0.000000000000 0.021920604742
6 0.000000000000 0.000000000000 0.030580734750
7 0.000000000000 0.000000000000 -0.113545520239
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 -0.00000000000000 2.00011347069027 2.00011347069027
3 0.00000000000000 0.00000000000000 4.00022694138053
4 -0.00000000000000 2.00011347069027 6.00034041207080
5 0.00000000000000 0.00000000000000 8.00045388276107
6 -0.00000000000000 2.00011347069027 10.00056735345133
7 0.00000000000000 0.00000000000000 12.00068082414160
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00333790514769
2 -0.00000000000000 -0.00000000000000 0.00089898387650
3 -0.00000000000000 -0.00000000000000 0.00064440146345
4 -0.00000000000000 -0.00000000000000 -0.00000000000000
5 -0.00000000000000 -0.00000000000000 -0.00064440146345
6 -0.00000000000000 -0.00000000000000 -0.00089898387650
7 -0.00000000000000 -0.00000000000000 0.00333790514769
frms,max,avg= 1.0851832E-03 3.3379051E-03 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.17164196943411
2 -0.00000000000000 -0.00000000000000 0.04622760570606
3 -0.00000000000000 -0.00000000000000 0.03313645277465
4 -0.00000000000000 -0.00000000000000 -0.00000000000000
5 -0.00000000000000 -0.00000000000000 -0.03313645277465
6 -0.00000000000000 -0.00000000000000 -0.04622760570606
7 -0.00000000000000 -0.00000000000000 0.17164196943411
frms,max,avg= 5.5802357E-02 1.7164197E-01 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.559333388600 7.559333388600 7.559333388600 bohr
= 4.000226941381 4.000226941381 4.000226941381 angstroms
prteigrs : about to open file tbase4_8o_DS3_EIG
Fermi (or HOMO) energy (hartree) = 0.19479 Average Vxc (hartree)= -0.31976
Eigenvalues (hartree) for nkpt= 6 k points:
kpt# 1, nband= 15, wtk= 0.12500, kpt= -0.1250 0.0000 0.0000 (reduced coord)
-0.20755 -0.18882 -0.15815 -0.11530 -0.06365 -0.00121 0.06972 0.12091
0.20853 0.27717 0.28976 0.30812 0.32036 0.33016 0.36241
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00026 2.05595
0.34690 0.00398 0.00183 0.00032 0.00007 0.00002 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 3, }
comment : Components of total free energy in Hartree
kinetic : 5.90108067760974E+00
hartree : 1.26329703700869E+01
xc : -7.71966447376436E+00
Ewald energy : -4.49129603524358E+00
psp_core : 8.68745645280829E-02
local_psp : -2.58716059911219E+01
non_local_psp : 2.98949146007482E+00
internal : -1.64721494278303E+01
'-kT*entropy' : -1.55121873099546E-03
total_energy : -1.64737006465613E+01
total_energy_eV : -4.48272191888311E+02
band_energy : 7.35300011514990E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.31366598E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.31366598E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.43006855E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -2.4364E+00 GPa]
- sigma(1 1)= 3.86493808E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 3.86493808E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -4.20740622E-01 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 7.5593333886E+00 7.5593333886E+00 7.5593333886E+00 Bohr
amu 2.69815390E+01
chksymtnons 0
ecut 6.00000000E+00 Hartree
etotal1 -1.1754755843E+01
etotal2 -1.4116388406E+01
etotal3 -1.6473700647E+01
fcart1 -0.0000000000E+00 -0.0000000000E+00 -2.5154608719E-03
-0.0000000000E+00 -0.0000000000E+00 -8.8971222325E-04
-0.0000000000E+00 -0.0000000000E+00 1.7347234760E-19
-0.0000000000E+00 -0.0000000000E+00 8.8971222325E-04
-0.0000000000E+00 -0.0000000000E+00 2.5154608719E-03
fcart2 -0.0000000000E+00 -0.0000000000E+00 -3.2536498880E-03
-0.0000000000E+00 -0.0000000000E+00 1.2399127839E-03
-0.0000000000E+00 -0.0000000000E+00 -1.6676365713E-03
-0.0000000000E+00 -0.0000000000E+00 1.6676365713E-03
-0.0000000000E+00 -0.0000000000E+00 -1.2399127839E-03
-0.0000000000E+00 -0.0000000000E+00 3.2536498880E-03
fcart3 -0.0000000000E+00 -0.0000000000E+00 -3.3379051477E-03
-0.0000000000E+00 -0.0000000000E+00 8.9898387650E-04
-0.0000000000E+00 -0.0000000000E+00 6.4440146345E-04
-0.0000000000E+00 -0.0000000000E+00 -6.1954409856E-20
-0.0000000000E+00 -0.0000000000E+00 -6.4440146345E-04
-0.0000000000E+00 -0.0000000000E+00 -8.9898387650E-04
-0.0000000000E+00 -0.0000000000E+00 3.3379051477E-03
- fftalg 512
iprcel 45
ixc -1012
jdtset 1 2 3
kpt -1.25000000E-01 0.00000000E+00 0.00000000E+00
-3.75000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 1.25000000E-01 0.00000000E+00
5.00000000E-01 1.25000000E-01 0.00000000E+00
-3.75000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 3.75000000E-01 0.00000000E+00
kptrlatt 4 4 0 -4 4 0 0 0 1
kptrlen 3.02373336E+01
P mkmem 6
natom1 5
natom2 6
natom3 7
nband1 11
nband2 12
nband3 15
ndtset 3
ngfft1 12 12 60
ngfft2 12 12 72
ngfft3 12 12 80
nkpt 6
nstep 10
nsym 16
ntypat 1
occ1 2.000000 2.000000 2.000000 2.000000 2.000024 2.082361
0.029871 0.003189 0.000208 0.000000 0.000000
2.000000 2.000000 2.000000 2.000005 2.000005 2.000923
2.091440 2.134388 0.738927 0.187654 0.001473
2.000000 2.000000 2.000000 2.000000 2.005880 1.991412
1.925032 0.757104 0.001639 0.004929 0.000060
2.000000 2.000000 2.000000 2.000000 2.000020 2.000024
2.053668 2.098085 0.491991 0.021715 0.004828
2.000000 2.000000 2.000000 2.001625 2.001970 2.043938
1.869427 1.531189 0.005806 0.002319 0.002812
2.000003 2.000004 2.000497 2.001012 2.094738 2.109414
0.683828 0.402481 0.266783 0.209919 0.000238
occ2 2.000000 2.000000 2.000000 2.000000 2.000000 2.000143
2.045320 0.014251 0.003706 0.002842 0.000594 0.000005
2.000000 2.000000 2.000000 2.000000 2.000003 2.000084
2.000190 2.016773 2.141454 2.065632 0.735938 0.055923
2.000000 2.000000 2.000000 2.000000 2.000000 2.017681
2.087066 2.042743 1.313384 0.078723 0.004743 0.004190
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000895 2.000895 2.140949 2.140949 0.049256 0.049256
2.000000 2.000000 2.000000 2.000002 2.001098 2.011348
2.019558 2.140177 1.220286 0.777946 0.005150 0.001710
2.000002 2.000002 2.000114 2.000114 2.014199 2.014199
2.089488 2.089488 0.320187 0.320187 0.117684 0.117668
occ3 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000258 2.055949 0.346902 0.003978 0.001830 0.000321
0.000072 0.000018 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000002
2.000047 2.001102 2.002893 2.092971 2.135339 1.426926
0.694776 0.000139 0.002126
2.000000 2.000000 2.000000 2.000000 2.000000 2.000002
2.024936 2.059763 2.049548 1.604464 0.426503 0.000461
0.001292 0.001035 0.000018
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000008 2.000014 2.007058 2.012841 2.105734 1.935669
0.110349 0.000035 0.005217
2.000000 2.000000 2.000000 2.000000 2.000051 2.000952
2.007251 2.055044 2.078986 1.897894 1.079255 0.138571
0.003405 0.001231 0.005238
2.000002 2.000002 2.000032 2.000044 2.001634 2.003119
2.072245 2.094209 1.671444 1.519241 0.360785 0.326526
0.088247 0.043118 0.004978
occopt 4
rprim1 5.0000000000E-01 -5.0000000000E-01 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 3.5000000000E+00
rprim2 5.0000000000E-01 -5.0000000000E-01 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 4.0000000000E+00
rprim3 5.0000000000E-01 -5.0000000000E-01 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 4.5000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 0.00000000E+00
spgroup1 123
spgroup2 129
spgroup3 123
strten1 1.4219630079E-04 1.4219630079E-04 -2.3006122235E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 1.3305464113E-04 1.3305464113E-04 5.6930188500E-06
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten3 1.3136659751E-04 1.3136659751E-04 -1.4300685487E-05
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
-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 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 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 0 0 1
tnons1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.4285714
0.0000000 0.0000000 -0.4285714 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.4285714
0.0000000 0.0000000 -0.4285714 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.4285714
0.0000000 0.0000000 -0.4285714 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.4285714
0.0000000 0.0000000 -0.4285714 0.0000000 0.0000000 0.0000000
tnons2 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 -0.3750000
0.5000000 0.5000000 -0.3750000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 -0.3750000
0.5000000 0.5000000 -0.3750000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 -0.3750000
0.5000000 0.5000000 -0.3750000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 -0.3750000
0.5000000 0.5000000 -0.3750000 0.0000000 0.0000000 0.0000000
tnons3 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.3333333
0.0000000 0.0000000 -0.3333333 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.3333333
0.0000000 0.0000000 -0.3333333 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.3333333
0.0000000 0.0000000 -0.3333333 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.3333333
0.0000000 0.0000000 -0.3333333 0.0000000 0.0000000 0.0000000
toldfe 1.00000000E-06 Hartree
tsmear 4.00000000E-02 Hartree
typat1 1 1 1 1 1
typat2 1 1 1 1 1 1
typat3 1 1 1 1 1 1 1
wtk 0.12500 0.12500 0.25000 0.12500 0.25000 0.12500
xangst1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 2.0001134707E+00 2.0001134707E+00
0.0000000000E+00 0.0000000000E+00 4.0002269414E+00
0.0000000000E+00 2.0001134707E+00 6.0003404121E+00
0.0000000000E+00 0.0000000000E+00 8.0004538828E+00
xangst2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 2.0001134707E+00 2.0001134707E+00
0.0000000000E+00 0.0000000000E+00 4.0002269414E+00
0.0000000000E+00 2.0001134707E+00 6.0003404121E+00
0.0000000000E+00 0.0000000000E+00 8.0004538828E+00
0.0000000000E+00 2.0001134707E+00 1.0000567353E+01
xangst3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-6.4723428655E-18 2.0001134707E+00 2.0001134707E+00
0.0000000000E+00 0.0000000000E+00 4.0002269414E+00
-6.4723428655E-18 2.0001134707E+00 6.0003404121E+00
0.0000000000E+00 0.0000000000E+00 8.0004538828E+00
-6.4723428655E-18 2.0001134707E+00 1.0000567353E+01
0.0000000000E+00 0.0000000000E+00 1.2000680824E+01
xcart1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 3.7796666943E+00 3.7796666943E+00
0.0000000000E+00 0.0000000000E+00 7.5593333886E+00
0.0000000000E+00 3.7796666943E+00 1.1339000083E+01
0.0000000000E+00 0.0000000000E+00 1.5118666777E+01
xcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 3.7796666943E+00 3.7796666943E+00
0.0000000000E+00 0.0000000000E+00 7.5593333886E+00
0.0000000000E+00 3.7796666943E+00 1.1339000083E+01
0.0000000000E+00 0.0000000000E+00 1.5118666777E+01
0.0000000000E+00 3.7796666943E+00 1.8898333471E+01
xcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-1.2230955454E-17 3.7796666943E+00 3.7796666943E+00
0.0000000000E+00 0.0000000000E+00 7.5593333886E+00
-1.2230955454E-17 3.7796666943E+00 1.1339000083E+01
0.0000000000E+00 0.0000000000E+00 1.5118666777E+01
-1.2230955454E-17 3.7796666943E+00 1.8898333471E+01
0.0000000000E+00 0.0000000000E+00 2.2678000166E+01
xred1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-5.0000000000E-01 5.0000000000E-01 1.4285714286E-01
0.0000000000E+00 0.0000000000E+00 2.8571428571E-01
-5.0000000000E-01 5.0000000000E-01 4.2857142857E-01
0.0000000000E+00 0.0000000000E+00 5.7142857143E-01
xred2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-5.0000000000E-01 5.0000000000E-01 1.2500000000E-01
0.0000000000E+00 0.0000000000E+00 2.5000000000E-01
-5.0000000000E-01 5.0000000000E-01 3.7500000000E-01
0.0000000000E+00 0.0000000000E+00 5.0000000000E-01
-5.0000000000E-01 5.0000000000E-01 6.2500000000E-01
xred3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-5.0000000000E-01 5.0000000000E-01 1.1111111111E-01
0.0000000000E+00 0.0000000000E+00 2.2222222222E-01
-5.0000000000E-01 5.0000000000E-01 3.3333333333E-01
0.0000000000E+00 0.0000000000E+00 4.4444444444E-01
-5.0000000000E-01 5.0000000000E-01 5.5555555556E-01
0.0000000000E+00 0.0000000000E+00 6.6666666667E-01
znucl 13.00000
================================================================================
- 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] Libxc: A library of exchange and correlation functionals for density functional theory.
- M.A.L. Marques, M.J.T. Oliveira, T. Burnus, Computer Physics Communications 183, 2227 (2012).
- Comment: to be cited when LibXC is used (negative value of ixc)
- Strong suggestion to cite this paper.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#marques2012
-
- [2] Preconditioning of self-consistent-field cycles in density functional theory: the extrapolar method
- P.-M. Anglade, X. Gonze, Phys. Rev. B 78, 045126 (2008).
- Comment: to be cited in case the extrapolar conditioner is used, i.e. non-vanishing iprcel.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#anglade2008
-
- [3] 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
-
- [4] Optimized norm-conserving Vanderbilt pseudopotentials.
- D.R. Hamann, Phys. Rev. B 88, 085117 (2013).
- Comment: Some pseudopotential generated using the ONCVPSP code were used.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#hamann2013
-
- [5] 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
-
- [6] 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
-
- Proc. 0 individual time (sec): cpu= 7.7 wall= 7.8
================================================================================
Calculation completed.
.Delivered 7 WARNINGs and 4 COMMENTs to log file.
+Overall time at end (sec) : cpu= 7.7 wall= 7.8
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