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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 19h17 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v9_t195/t195.abi
- output file -> t195.abo
- root for input files -> t195i
- root for output files -> t195o
Symmetries : space group R3 m (#160); Bravais hR (rhombohedral)
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
lnmax = 6 mgfft = 50 mpssoang = 4 mqgrid = 3001
natom = 17 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 6 n1xccc = 0 ntypat = 4
occopt = 1 xclevel = 1
- mband = 86 mffmem = 1 mkmem = 1
mpw = 94 nfft = 125000 nkpt = 1
================================================================================
P This job should need less than 39.517 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.125 Mbytes ; DEN or POT disk file : 0.956 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 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
amu 1.74967000E+02 5.49380500E+01 5.58470000E+01
1.59994000E+01
ecut 2.00000000E+00 Hartree
- fftalg 512
istwfk 2
kptrlatt 1 0 0 0 1 0 0 0 1
kptrlen 6.57463242E+00
P mkmem 1
natom 17
nband 86
ngfft 50 50 50
nkpt 1
nline 1
nstep 1
nsym 6
ntypat 4
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000
rprim -3.2873169550E+00 -5.6937982609E+00 0.0000000000E+00
3.2873169550E+00 -5.6937982609E+00 0.0000000000E+00
3.2873169550E+00 1.8979320607E+00 3.8842192722E+01
spgroup 160
symrel 1 0 0 0 1 0 0 0 1 1 -1 0 0 -1 0 0 0 1
0 -1 0 1 -1 0 1 0 1 -1 0 0 -1 1 0 1 0 1
-1 1 0 -1 0 0 1 -1 1 0 1 0 1 0 0 1 -1 1
tnons 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000
0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000
-0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tolwfr 1.00000000E-12
typat 1 1 1 2 3 3 3 4 4 4 4 4 4 4 4 4 4
xangst 8.0529051935E-21 2.0143874453E-08 -3.1964152292E-03
7.0414231579E-17 -2.0086857532E+00 1.4571579974E+01
1.7395732100E+00 -3.0130283549E+00 5.8849578780E+00
1.3938215914E-16 -2.0086856534E+00 8.9760050705E+00
1.7395732100E+00 -3.0130284559E+00 1.1548560867E+01
1.7395732100E+00 -1.0043430501E+00 1.7574475908E+01
-5.1741215368E-17 -4.0173710589E+00 2.9328383073E+00
1.1967077795E-16 -2.0086856164E+00 6.9018549075E+00
1.7395732100E+00 -3.0130284914E+00 1.3536048117E+01
-1.2529537741E-16 -2.0086858067E+00 1.7571921407E+01
1.7395732100E+00 -3.0130283018E+00 2.9077837232E+00
1.7395732100E+00 -1.0043430853E+00 1.9546211086E+01
-1.7260879260E-16 -4.0173710238E+00 9.6515090855E-01
1.7395732100E+00 -1.0043430144E+00 1.5571429387E+01
2.1117613192E-16 -4.0173710938E+00 4.8916663472E+00
-1.8081949848E-16 -2.0086856987E+00 1.1518051761E+01
1.7395732100E+00 -3.0130284201E+00 9.5398857273E+00
xcart 1.5217785390E-20 3.8066405971E-08 -6.0403493902E-03
1.3306361354E-16 -3.7958659606E+00 2.7536295473E+01
3.2873169550E+00 -5.6937984214E+00 1.1120958693E+01
2.6339410859E-16 -3.7958657719E+00 1.6962191351E+01
3.2873169550E+00 -5.6937986123E+00 2.1823617267E+01
3.2873169550E+00 -1.8979333081E+00 3.3210946396E+01
-9.7776726829E-17 -7.5917310755E+00 5.5422611929E+00
2.2614499643E-16 -3.7958657020E+00 1.3042615584E+01
3.2873169550E+00 -5.6937986793E+00 2.5579423862E+01
-2.3677394903E-16 -3.7958660617E+00 3.3206119088E+01
3.2873169550E+00 -5.6937983210E+00 5.4949148905E+00
3.2873169550E+00 -1.8979333746E+00 3.6936985888E+01
-3.2618334614E-16 -7.5917310092E+00 1.8238708941E+00
3.2873169550E+00 -1.8979332406E+00 2.9425737038E+01
3.9906505514E-16 -7.5917311415E+00 9.2439097297E+00
-3.4169933162E-16 -3.7958658576E+00 2.1765963412E+01
3.2873169550E+00 -5.6937985446E+00 1.8027771364E+01
xred -1.0367666667E-04 5.1833333333E-05 -1.5551000000E-04
8.0595161000E-01 9.7024190000E-02 7.0892742000E-01
1.9087419667E-01 9.0456289667E-01 2.8631130000E-01
6.2446333000E-01 1.8776833000E-01 4.3669500000E-01
3.7456891667E-01 8.1271553667E-01 5.6185338000E-01
2.3668162333E-01 3.8165918333E-01 8.5502244000E-01
7.6179107667E-01 6.1910445667E-01 1.4268662000E-01
5.5718982333E-01 2.2140508333E-01 3.3578474000E-01
4.3903157667E-01 7.8048420667E-01 6.5854737000E-01
9.0326543667E-01 4.8367276667E-02 8.5489816000E-01
9.4311783333E-02 9.5284410333E-01 1.4146768000E-01
3.0063337667E-01 3.4968330667E-01 9.5095007000E-01
6.9797061000E-01 6.5101469000E-01 4.6955920000E-02
1.7171431000E-01 4.1414284000E-01 7.5757147000E-01
8.2532419667E-01 5.8733789667E-01 2.3798630000E-01
7.0691271000E-01 1.4654364000E-01 5.6036907000E-01
3.0941904333E-01 8.4529047333E-01 4.6412857000E-01
znucl 71.00000 25.00000 26.00000 8.00000
================================================================================
chkinp: Checking input parameters for consistency.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 17, nkpt: 1, mband: 86, nsppol: 1, nspinor: 1, nspden: 1, mpw: 94, }
cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, }
electrons: {nelect: 1.66000000E+02, 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: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= -3.2873170 -5.6937983 0.0000000 G(1)= -0.1520997 -0.0878148 0.0171635
R(2)= 3.2873170 -5.6937983 0.0000000 G(2)= 0.1520997 -0.0878148 -0.0085817
R(3)= 3.2873170 1.8979321 38.8421927 G(3)= 0.0000000 0.0000000 0.0257452
Unit cell volume ucvol= 1.4540435E+03 bohr^3
Angles (23,13,12)= 8.99999977E+01 9.48318259E+01 6.00000150E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 50 50 50
ecut(hartree)= 2.000 => boxcut(ratio)= 2.02202
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/71lu.25.hgh
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/71lu.25.hgh
- Hartwigsen-Goedecker-Hutter psp for Lu, from PRB58, 3641 (1998)
- 71.00000 25.00000 10605 znucl, zion, pspdat
3 1 3 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.4970000
cc1 = 17.0370530; cc2 = -1.6616100; cc3 = 0.0000000; cc4 = 0.0000000
rrs = 0.3912060; h11s= 2.1846780; h22s= -5.4323460; h33s= 0.0000000
rrp = 0.3938960; h11p= -0.7198190; h22p= -2.7237990; h33p= 0.0000000
k11p= 0.1524500; k22p= 1.3954160; k33p= -1.2387440
rrd = 0.4365180; h11d= -1.1732450; h22d= 0.0000000; h33d= 0.0000000
k11d= 0.0721300; k22d= 0.0000000; k33d= 0.0000000
rrf = 0.2326290; h11f= -31.8522620
k11f= 0.0280060
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= 62.10277673
--- l ekb(1:nproj) -->
0 -1.268085 0.578809
1 -0.218343 -0.013160
2 -0.050242
3 -0.000017
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/PseudosHGH_pwteter/25mn.7.hgh
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/25mn.7.hgh
- Hartwigsen-Goedecker-Hutter psp for Mn, from PRB58, 3641 (1998)
- 25.00000 7.00000 10605 znucl, zion, pspdat
3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.6400000
cc1 = 0.0000000; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
rrs = 0.4812460; h11s= 2.7990310; h22s= 2.4861010; h33s= 2.5656300
rrp = 0.6693040; h11p= 1.3687760; h22p= 0.3167630; h33p= 0.0000000
k11p= -0.0136850; k22p= 0.0429380; k33p= 0.0000000
rrd = 0.3277630; h11d= -7.9954180; h22d= 0.0000000; h33d= 0.0000000
k11d= 0.0045360; k22d= 0.0000000; k33d= 0.0000000
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= 18.01514891
--- l ekb(1:nproj) -->
0 0.342999 0.869789 1.889043
1 0.285674 1.319384
2 -0.046071
pspatm: atomic psp has been read and splines computed
- pspini: atom type 3 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/26fe.8.hgh
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/26fe.8.hgh
- Hartwigsen-Goedecker-Hutter psp for Fe, from PRB58, 3641 (1998)
- 26.00000 8.00000 10605 znucl, zion, pspdat
3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.6100000
cc1 = 0.0000000; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
rrs = 0.4544820; h11s= 3.0166400; h22s= 2.5830380; h33s= 3.2576350
rrp = 0.6389030; h11p= 1.4996420; h22p= 0.3268740; h33p= 0.0000000
k11p= -0.0149090; k22p= 0.0497930; k33p= 0.0000000
rrd = 0.3087320; h11d= -9.1453540; h22d= 0.0000000; h33d= 0.0000000
k11d= 0.0057220; k22d= 0.0000000; k33d= 0.0000000
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= 18.70378602
--- l ekb(1:nproj) -->
0 0.268589 0.812381 1.866551
1 0.234598 1.143985
2 -0.034669
pspatm: atomic psp has been read and splines computed
- pspini: atom type 4 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/8o.6.hgh
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/8o.6.hgh
- Hartwigsen-Goedecker-Hutter psp for O, from PRB58, 3641 (1998)
- 8.00000 6.00000 10605 znucl, zion, pspdat
3 1 1 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.2476210
cc1 = -16.5803180; cc2 = 2.3957010; cc3 = 0.0000000; cc4 = 0.0000000
rrs = 0.2217860; h11s= 18.2669170; h22s= 0.0000000; h33s= 0.0000000
rrp = 0.2568290; h11p= 0.0000000; h22p= 0.0000000; h33p= 0.0000000
k11p= 0.0044760; k22p= 0.0000000; k33p= 0.0000000
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= 0.06537478
--- l ekb(1:nproj) -->
0 0.706436
pspatm: atomic psp has been read and splines computed
4.33407051E+04 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 187.000 187.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-12, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -626.03599558517 -6.260E+02 3.704E-01 1.639E+06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.55991386E-02 sigma(3 2)= 1.35751036E-09
sigma(2 2)= 5.55991847E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.30970267E-01 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
maximum residual= 3.704E-01 exceeds tolwfr= 1.000E-12
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ -3.2873170, -5.6937983, 0.0000000, ]
- [ 3.2873170, -5.6937983, 0.0000000, ]
- [ 3.2873170, 1.8979321, 38.8421927, ]
lattice_lengths: [ 6.57463, 6.57463, 39.02723, ]
lattice_angles: [ 90.000, 94.832, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.4540435E+03
convergence: {deltae: -6.260E+02, res2: 1.639E+06, residm: 3.704E-01, diffor: null, }
etotal : -6.26035996E+02
entropy : 0.00000000E+00
fermie : 9.49280024E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 5.55991386E-02, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 5.55991847E-02, 1.35751036E-09, ]
- [ 0.00000000E+00, 1.35751036E-09, 1.30970267E-01, ]
pressure_GPa: -2.3749E+03
xred :
- [ -1.0368E-04, 5.1833E-05, -1.5551E-04, Lu]
- [ 8.0595E-01, 9.7024E-02, 7.0893E-01, Lu]
- [ 1.9087E-01, 9.0456E-01, 2.8631E-01, Lu]
- [ 6.2446E-01, 1.8777E-01, 4.3670E-01, Mn]
- [ 3.7457E-01, 8.1272E-01, 5.6185E-01, Fe]
- [ 2.3668E-01, 3.8166E-01, 8.5502E-01, Fe]
- [ 7.6179E-01, 6.1910E-01, 1.4269E-01, Fe]
- [ 5.5719E-01, 2.2141E-01, 3.3578E-01, O]
- [ 4.3903E-01, 7.8048E-01, 6.5855E-01, O]
- [ 9.0327E-01, 4.8367E-02, 8.5490E-01, O]
- [ 9.4312E-02, 9.5284E-01, 1.4147E-01, O]
- [ 3.0063E-01, 3.4968E-01, 9.5095E-01, O]
- [ 6.9797E-01, 6.5101E-01, 4.6956E-02, O]
- [ 1.7171E-01, 4.1414E-01, 7.5757E-01, O]
- [ 8.2532E-01, 5.8734E-01, 2.3799E-01, O]
- [ 7.0691E-01, 1.4654E-01, 5.6037E-01, O]
- [ 3.0942E-01, 8.4529E-01, 4.6413E-01, O]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -2.59881273E-01, ]
- [ -0.00000000E+00, 0.00000000E+00, 2.52156537E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -3.15980133E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -2.37225240E+00, ]
- [ -0.00000000E+00, 0.00000000E+00, 4.18822004E+00, ]
- [ -0.00000000E+00, 0.00000000E+00, 1.01133588E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -1.52380201E+00, ]
- [ -0.00000000E+00, 0.00000000E+00, 5.05509332E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -4.82264253E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -7.44969065E-01, ]
- [ -0.00000000E+00, 0.00000000E+00, 1.19078713E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -2.10783706E+00, ]
- [ -0.00000000E+00, 0.00000000E+00, 2.51443057E+00, ]
- [ -0.00000000E+00, 0.00000000E+00, 9.32364978E-02, ]
- [ -0.00000000E+00, 0.00000000E+00, 3.26595253E-01, ]
- [ -0.00000000E+00, -0.00000000E+00, -2.37387605E+00, ]
- [ -0.00000000E+00, 0.00000000E+00, 4.63797650E-01, ]
force_length_stats: {min: 9.32364978E-02, max: 5.05509332E+00, mean: 2.04294844E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 7.18784293
2 2.00000 6.91686879
3 2.00000 6.99063046
4 2.00000 3.20126052
5 2.00000 3.75311035
6 2.00000 3.53972055
7 2.00000 3.70291728
8 2.00000 4.92641069
9 2.00000 5.01168841
10 2.00000 4.65939424
11 2.00000 4.63740751
12 2.00000 4.88567700
13 2.00000 4.97592779
14 2.00000 5.04641899
15 2.00000 5.06781385
16 2.00000 4.70393901
17 2.00000 4.75911584
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 44.606E-03; max= 37.045E-02
reduced coordinates (array xred) for 17 atoms
-0.000103676667 0.000051833333 -0.000155510000
0.805951610000 0.097024190000 0.708927420000
0.190874196667 0.904562896667 0.286311300000
0.624463330000 0.187768330000 0.436695000000
0.374568916667 0.812715536667 0.561853380000
0.236681623333 0.381659183333 0.855022440000
0.761791076667 0.619104456667 0.142686620000
0.557189823333 0.221405083333 0.335784740000
0.439031576667 0.780484206667 0.658547370000
0.903265436667 0.048367276667 0.854898160000
0.094311783333 0.952844103333 0.141467680000
0.300633376667 0.349683306667 0.950950070000
0.697970610000 0.651014690000 0.046955920000
0.171714310000 0.414142840000 0.757571470000
0.825324196667 0.587337896667 0.237986300000
0.706912710000 0.146543640000 0.560369070000
0.309419043333 0.845290473333 0.464128570000
rms dE/dt= 5.7159E+01; max dE/dt= 1.8729E+02; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 10.060610377800
2 0.000000000000 0.000000000000 -97.976876137441
3 0.000000000000 0.000000000000 122.699864169657
4 0.000000000000 0.000000000000 92.109736896290
5 0.000000000000 0.000000000000 -162.713397970409
6 0.000000000000 0.000000000000 -39.316251372279
7 0.000000000000 0.000000000000 59.154063268134
8 0.000000000000 0.000000000000 -196.384657093927
9 0.000000000000 0.000000000000 187.288262305038
10 0.000000000000 0.000000000000 28.902483888101
11 0.000000000000 0.000000000000 -46.286531300963
12 0.000000000000 0.000000000000 81.839265137701
13 0.000000000000 0.000000000000 -97.699744811659
14 0.000000000000 0.000000000000 -3.655258115186
15 0.000000000000 0.000000000000 -12.719423864422
16 0.000000000000 0.000000000000 92.172802744660
17 0.000000000000 0.000000000000 -18.048665807414
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000002014387 -0.00319641522919
2 0.00000000000000 -2.00868575318653 14.57157997350155
3 1.73957321000000 -3.01302835489396 5.88495787801126
4 0.00000000000000 -2.00868565336798 8.97600507048840
5 1.73957321000000 -3.01302845592605 11.54856086685455
6 1.73957321000000 -1.00434305008804 17.57447590840602
7 -0.00000000000000 -4.01737105889824 2.93283830731025
8 0.00000000000000 -2.00868561636755 6.90185490750439
9 1.73957321000000 -3.01302849138052 13.53604811659580
10 -0.00000000000000 -2.00868580670914 17.57192140718627
11 1.73957321000000 -3.01302830178463 2.90778372317116
12 1.73957321000000 -1.00434308526150 19.54621108577222
13 -0.00000000000000 -4.01737102379698 0.96515090855047
14 1.73957321000000 -1.00434301435602 15.57142938659099
15 0.00000000000000 -4.01737109384145 4.89166634723726
16 -0.00000000000000 -2.00868569871514 11.51805176075950
17 1.73957321000000 -3.01302842009362 9.53988572728914
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.25988127264884
2 -0.00000000000000 0.00000000000000 2.52156536938894
3 -0.00000000000000 -0.00000000000000 -3.15980133120006
4 -0.00000000000000 -0.00000000000000 -2.37225240231960
5 -0.00000000000000 0.00000000000000 4.18822003785081
6 -0.00000000000000 0.00000000000000 1.01133588297932
7 -0.00000000000000 -0.00000000000000 -1.52380201064746
8 -0.00000000000000 0.00000000000000 5.05509332084860
9 -0.00000000000000 -0.00000000000000 -4.82264252551933
10 -0.00000000000000 -0.00000000000000 -0.74496906481565
11 -0.00000000000000 0.00000000000000 1.19078713019958
12 -0.00000000000000 -0.00000000000000 -2.10783705810442
13 -0.00000000000000 0.00000000000000 2.51443056812353
14 -0.00000000000000 0.00000000000000 0.09323649779342
15 -0.00000000000000 0.00000000000000 0.32659525315958
16 -0.00000000000000 -0.00000000000000 -2.37387604516649
17 -0.00000000000000 0.00000000000000 0.46379765007809
frms,max,avg= 1.4715579E+00 5.0550933E+00 0.000E+00 0.000E+00 8.689E-04 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -13.36363122462449
2 -0.00000000000000 0.00000000000000 129.66409376804305
3 -0.00000000000000 -0.00000000000000 -162.48350372784506
4 -0.00000000000000 -0.00000000000000 -121.98611293998509
5 -0.00000000000000 0.00000000000000 215.36691544930579
6 -0.00000000000000 0.00000000000000 52.00497768312697
7 -0.00000000000000 -0.00000000000000 -78.35704328395279
8 -0.00000000000000 0.00000000000000 259.94332818726912
9 -0.00000000000000 -0.00000000000000 -247.99022870076493
10 -0.00000000000000 -0.00000000000000 -38.30784632720287
11 -0.00000000000000 0.00000000000000 61.23273105761050
12 -0.00000000000000 -0.00000000000000 -108.38933040075817
13 -0.00000000000000 0.00000000000000 129.29720756650957
14 -0.00000000000000 0.00000000000000 4.79441308135488
15 -0.00000000000000 0.00000000000000 16.79420174625259
16 -0.00000000000000 -0.00000000000000 -122.06960400505969
17 -0.00000000000000 0.00000000000000 23.84943207072066
frms,max,avg= 7.5670541E+01 2.5994333E+02 0.000E+00 0.000E+00 4.468E-02 e/A
length scales= 1.000000000000 1.000000000000 1.000000000000 bohr
= 0.529177208590 0.529177208590 0.529177208590 angstroms
prteigrs : about to open file t195o_EIG
Fermi (or HOMO) energy (hartree) = 0.94928 Average Vxc (hartree)= -0.52954
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 86, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-4.95260 -4.91958 -4.78847 -1.52093 -1.46695 -1.38662 -1.38659 -1.36906
-1.36887 -1.32844 -1.32834 -1.23623 -0.17412 -0.16190 -0.15824 -0.13081
-0.10806 -0.07967 -0.06580 -0.04130 -0.03542 -0.01279 0.22624 0.23356
0.23458 0.24080 0.24151 0.24968 0.25002 0.25301 0.26136 0.37174
0.37274 0.37472 0.37590 0.38282 0.38896 0.39702 0.42453 0.42500
0.44097 0.45800 0.46278 0.49050 0.50593 0.51534 0.55552 0.55728
0.55963 0.57602 0.57830 0.59333 0.59546 0.60855 0.60906 0.63598
0.63966 0.64039 0.64085 0.64561 0.64719 0.65200 0.70344 0.72298
0.72372 0.72894 0.73432 0.74455 0.75427 0.76413 0.76984 0.77490
0.78174 0.79880 0.81406 0.83576 0.85438 0.88090 0.88526 0.89996
0.92805 0.93741 0.94928 0.95607 0.96599 0.99512
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 1.29621939447305E+02
hartree : 2.84824098705968E+01
xc : -7.05647271743145E+01
Ewald energy : -5.67081666450974E+02
psp_core : 2.98070216518015E+01
local_psp : -1.96126520985590E+02
non_local_psp : 1.98255480560044E+01
total_energy : -6.26035995585172E+02
total_energy_eV : -1.70353057860454E+04
band_energy : 1.45568971329268E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.55991386E-02 sigma(3 2)= 1.35751036E-09
sigma(2 2)= 5.55991847E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.30970267E-01 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -2.3749E+03 GPa]
- sigma(1 1)= 1.63578286E+03 sigma(3 2)= 3.99393269E-05
- sigma(2 2)= 1.63578421E+03 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 3.85327765E+03 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
amu 1.74967000E+02 5.49380500E+01 5.58470000E+01
1.59994000E+01
ecut 2.00000000E+00 Hartree
etotal -6.2603599559E+02
fcart -0.0000000000E+00 -0.0000000000E+00 -2.5988127265E-01
-0.0000000000E+00 0.0000000000E+00 2.5215653694E+00
-0.0000000000E+00 -0.0000000000E+00 -3.1598013312E+00
-0.0000000000E+00 -0.0000000000E+00 -2.3722524023E+00
-0.0000000000E+00 0.0000000000E+00 4.1882200379E+00
-0.0000000000E+00 0.0000000000E+00 1.0113358830E+00
-0.0000000000E+00 -0.0000000000E+00 -1.5238020106E+00
-0.0000000000E+00 0.0000000000E+00 5.0550933208E+00
-0.0000000000E+00 -0.0000000000E+00 -4.8226425255E+00
-0.0000000000E+00 -0.0000000000E+00 -7.4496906482E-01
-0.0000000000E+00 0.0000000000E+00 1.1907871302E+00
-0.0000000000E+00 -0.0000000000E+00 -2.1078370581E+00
-0.0000000000E+00 0.0000000000E+00 2.5144305681E+00
-0.0000000000E+00 0.0000000000E+00 9.3236497793E-02
-0.0000000000E+00 0.0000000000E+00 3.2659525316E-01
-0.0000000000E+00 -0.0000000000E+00 -2.3738760452E+00
-0.0000000000E+00 0.0000000000E+00 4.6379765008E-01
- fftalg 512
istwfk 2
kptrlatt 1 0 0 0 1 0 0 0 1
kptrlen 6.57463242E+00
P mkmem 1
natom 17
nband 86
ngfft 50 50 50
nkpt 1
nline 1
nstep 1
nsym 6
ntypat 4
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000
rprim -3.2873169550E+00 -5.6937982609E+00 0.0000000000E+00
3.2873169550E+00 -5.6937982609E+00 0.0000000000E+00
3.2873169550E+00 1.8979320607E+00 3.8842192722E+01
spgroup 160
strten 5.5599138561E-02 5.5599184689E-02 1.3097026720E-01
1.3575103594E-09 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 1 -1 0 0 -1 0 0 0 1
0 -1 0 1 -1 0 1 0 1 -1 0 0 -1 1 0 1 0 1
-1 1 0 -1 0 0 1 -1 1 0 1 0 1 0 0 1 -1 1
tnons 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000
0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000
-0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tolwfr 1.00000000E-12
typat 1 1 1 2 3 3 3 4 4 4 4 4 4 4 4 4 4
xangst 8.0529051935E-21 2.0143874453E-08 -3.1964152292E-03
7.0414231579E-17 -2.0086857532E+00 1.4571579974E+01
1.7395732100E+00 -3.0130283549E+00 5.8849578780E+00
1.3938215914E-16 -2.0086856534E+00 8.9760050705E+00
1.7395732100E+00 -3.0130284559E+00 1.1548560867E+01
1.7395732100E+00 -1.0043430501E+00 1.7574475908E+01
-5.1741215368E-17 -4.0173710589E+00 2.9328383073E+00
1.1967077795E-16 -2.0086856164E+00 6.9018549075E+00
1.7395732100E+00 -3.0130284914E+00 1.3536048117E+01
-1.2529537741E-16 -2.0086858067E+00 1.7571921407E+01
1.7395732100E+00 -3.0130283018E+00 2.9077837232E+00
1.7395732100E+00 -1.0043430853E+00 1.9546211086E+01
-1.7260879260E-16 -4.0173710238E+00 9.6515090855E-01
1.7395732100E+00 -1.0043430144E+00 1.5571429387E+01
2.1117613192E-16 -4.0173710938E+00 4.8916663472E+00
-1.8081949848E-16 -2.0086856987E+00 1.1518051761E+01
1.7395732100E+00 -3.0130284201E+00 9.5398857273E+00
xcart 1.5217785390E-20 3.8066405971E-08 -6.0403493902E-03
1.3306361354E-16 -3.7958659606E+00 2.7536295473E+01
3.2873169550E+00 -5.6937984214E+00 1.1120958693E+01
2.6339410859E-16 -3.7958657719E+00 1.6962191351E+01
3.2873169550E+00 -5.6937986123E+00 2.1823617267E+01
3.2873169550E+00 -1.8979333081E+00 3.3210946396E+01
-9.7776726829E-17 -7.5917310755E+00 5.5422611929E+00
2.2614499643E-16 -3.7958657020E+00 1.3042615584E+01
3.2873169550E+00 -5.6937986793E+00 2.5579423862E+01
-2.3677394903E-16 -3.7958660617E+00 3.3206119088E+01
3.2873169550E+00 -5.6937983210E+00 5.4949148905E+00
3.2873169550E+00 -1.8979333746E+00 3.6936985888E+01
-3.2618334614E-16 -7.5917310092E+00 1.8238708941E+00
3.2873169550E+00 -1.8979332406E+00 2.9425737038E+01
3.9906505514E-16 -7.5917311415E+00 9.2439097297E+00
-3.4169933162E-16 -3.7958658576E+00 2.1765963412E+01
3.2873169550E+00 -5.6937985446E+00 1.8027771364E+01
xred -1.0367666667E-04 5.1833333333E-05 -1.5551000000E-04
8.0595161000E-01 9.7024190000E-02 7.0892742000E-01
1.9087419667E-01 9.0456289667E-01 2.8631130000E-01
6.2446333000E-01 1.8776833000E-01 4.3669500000E-01
3.7456891667E-01 8.1271553667E-01 5.6185338000E-01
2.3668162333E-01 3.8165918333E-01 8.5502244000E-01
7.6179107667E-01 6.1910445667E-01 1.4268662000E-01
5.5718982333E-01 2.2140508333E-01 3.3578474000E-01
4.3903157667E-01 7.8048420667E-01 6.5854737000E-01
9.0326543667E-01 4.8367276667E-02 8.5489816000E-01
9.4311783333E-02 9.5284410333E-01 1.4146768000E-01
3.0063337667E-01 3.4968330667E-01 9.5095007000E-01
6.9797061000E-01 6.5101469000E-01 4.6955920000E-02
1.7171431000E-01 4.1414284000E-01 7.5757147000E-01
8.2532419667E-01 5.8733789667E-01 2.3798630000E-01
7.0691271000E-01 1.4654364000E-01 5.6036907000E-01
3.0941904333E-01 8.4529047333E-01 4.6412857000E-01
znucl 71.00000 25.00000 26.00000 8.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [2] ABINIT: Overview, and focus on selected capabilities
- J. Chem. Phys. 152, 124102 (2020).
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
- G.Brunin, D.Caliste, M.Cote,
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
- A.Martin,
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
- Comment: a global overview of ABINIT, with focus on selected capabilities .
- Note that a version of this paper, that is not formatted for J. Chem. Phys
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
-
- [3] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- And optionally:
-
- [4] ABINIT: First-principles approach of materials and nanosystem properties.
- Computer Phys. Comm. 180, 2582-2615 (2009).
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
- Comment: the third generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
-
- Proc. 0 individual time (sec): cpu= 1.5 wall= 1.6
================================================================================
Calculation completed.
.Delivered 3 WARNINGs and 6 COMMENTs to log file.
+Overall time at end (sec) : cpu= 1.5 wall= 1.6
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