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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_t183/t183.abi
- output file -> t183.abo
- root for input files -> t183i
- root for output files -> t183o
DATASET 1 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
lnmax = 6 mgfft = 16 mpssoang = 3 mqgrid = 3001
natom = 16 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 0 ntypat = 3
occopt = 1 xclevel = 1
- mband = 44 mffmem = 1 mkmem = 1
mpw = 85 nfft = 4096 nkpt = 1
================================================================================
P This job should need less than 2.677 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.059 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
DATASET 2 : space group Cc (# 9); Bravais mC (1-face-center monocl.)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
lnmax = 6 mgfft = 16 mpssoang = 3 mqgrid = 3001
natom = 16 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 2 n1xccc = 0 ntypat = 3
occopt = 1 xclevel = 1
- mband = 44 mffmem = 1 mkmem = 1
mpw = 85 nfft = 4096 nkpt = 1
================================================================================
P This job should need less than 2.771 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.059 Mbytes ; DEN or POT disk file : 0.033 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 --------
acell1 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
acell2 1.1699452860E+01 1.1706177496E+01 1.1706177496E+01 Bohr
amu 2.43050000E+01 5.49380500E+01 1.59994000E+01
chksymtnons1 1
chksymtnons2 2
ecut 2.00000000E+00 Hartree
- fftalg 512
istwfk 2
jdtset 1 2
kptrlatt 1 0 0 0 1 0 0 0 1
kptrlen 1.16994529E+01
P mkmem 1
natom 16
nband 44
ndtset 2
ngfft 16 16 16
nkpt 1
nline 1
nstep 1
nsym1 1
nsym2 2
ntypat 3
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
0.000000 0.000000
rprim1 -1.0133605365E+01 -2.4638249321E-02 5.8469335976E+00
1.0135697292E+01 1.7629255094E-02 5.8573478783E+00
3.3551501674E+00 9.5660714744E+00 -5.8533095336E+00
rprim2 -8.6616062186E-01 -2.1059317572E-03 4.9976128520E-01
8.6581800447E-01 1.4805618452E-03 5.0035686372E-01
2.8663739471E-01 8.1720689891E-01 -5.0001188819E-01
spgroup1 1
spgroup2 9
symafm1 1
symafm2 1 1
symrel1 1 0 0 0 1 0 0 0 1
symrel2 1 0 0 0 1 0 0 0 1 1 0 0 0 0 1 0 1 0
tnons1 0.0000000 0.0000000 0.0000000
tnons2 0.0000000 0.0000000 0.0000000 0.5000000 -0.4994345 0.4994345
tolsym1 1.00000000E-05
tolsym2 1.00000000E-04
tolwfr 1.00000000E-12
typat 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3
xangst1 1.7767179977E+00 5.0610006102E+00 -3.0955200796E+00
8.8949035555E-01 2.5281382857E+00 1.5499564401E+00
4.4583917722E+00 5.0656699745E+00 -1.5458162550E+00
1.7772591743E+00 5.0590651661E+00 1.3211162630E-03
8.8900154264E-01 2.5298412860E+00 -1.5469682726E+00
3.5707844091E+00 2.5345006960E+00 2.8501934830E-03
-9.0451252720E-01 5.0542086244E+00 -1.5485839953E+00
-1.7923384578E+00 2.5232562232E+00 2.4950330300E-04
1.7514782121E+00 1.2389779630E+00 3.0369163067E+00
1.7499912980E+00 1.2419595897E+00 6.4250541880E-02
-8.2370807833E-01 1.2349488555E+00 1.5488380167E+00
2.6730473804E+00 3.8736026219E+00 -1.5455995507E+00
2.8923295203E-02 3.8142966861E+00 3.0355477282E+00
2.7397328547E-02 3.8171669196E+00 6.2993462503E-02
-8.9414509397E-01 1.1825726542E+00 4.6455124213E+00
2.6026874806E+00 3.8211254069E+00 1.5511461509E+00
xangst2 1.7768623622E+00 5.0611617523E+00 -3.0954722703E+00
8.8949296346E-01 2.5281344144E+00 1.5499517735E+00
4.4584732579E+00 5.0657676057E+00 -1.5458179106E+00
1.7773049264E+00 5.0591525962E+00 1.3318310017E-03
8.8897573826E-01 2.5299538421E+00 -1.5469359231E+00
3.5707235532E+00 2.5344916818E+00 2.7696238598E-03
-9.0436749078E-01 5.0544633337E+00 -1.5485687307E+00
-1.7922087384E+00 2.5233615717E+00 1.8593235811E-04
1.7514451863E+00 1.2389778474E+00 3.0369911128E+00
1.7499487217E+00 1.2419287460E+00 6.4312014544E-02
-8.2373821223E-01 1.2349458536E+00 1.5488840020E+00
2.6731445325E+00 3.8737498113E+00 -1.5454893007E+00
2.8971203245E-02 3.8142742459E+00 3.0355326792E+00
2.7474059676E-02 3.8171391049E+00 6.2972832825E-02
-8.9422708041E-01 1.1823696675E+00 4.6454501479E+00
2.6027657717E+00 3.8211055444E+00 1.5511465995E+00
xcart1 3.3575104310E+00 9.5639051116E+00 -5.8496851894E+00
1.6808931698E+00 4.7774889860E+00 2.9289931897E+00
8.4251394425E+00 9.5727289314E+00 -2.9211693737E+00
3.3585331065E+00 9.5602476523E+00 2.4965479268E-03
1.6799694473E+00 4.7807071902E+00 -2.9233463714E+00
6.7478046128E+00 4.7895121990E+00 5.3860851086E-03
-1.7092809602E+00 9.5510701185E+00 -2.9263996449E+00
-3.3870288228E+00 4.7682632249E+00 4.7149291192E-04
3.3098141486E+00 2.3413290348E+00 5.7389401081E+00
3.3070042882E+00 2.3469634926E+00 1.2141592804E-01
-1.5565826815E+00 2.3337151251E+00 2.9268796758E+00
5.0513274892E+00 7.3200481029E+00 -2.9207598620E+00
5.4657106794E-02 7.2079761263E+00 5.7363538696E+00
5.1773447727E-02 7.2134000816E+00 1.1904039229E-01
-1.6896893507E+00 2.2347384487E+00 8.7787462231E+00
4.9183665478E+00 7.2208805384E+00 2.9312414173E+00
xcart2 3.3577832403E+00 9.5642096261E+00 -5.8495948428E+00
1.6808980981E+00 4.7774816704E+00 2.9289843711E+00
8.4252934281E+00 9.5729134277E+00 -2.9211725024E+00
3.3586195655E+00 9.5604128713E+00 2.5167958486E-03
1.6799206841E+00 4.7809198905E+00 -2.9232852397E+00
6.7476896117E+00 4.7894951647E+00 5.2338305861E-03
-1.7090068811E+00 9.5515514494E+00 -2.9263707989E+00
-3.3867836885E+00 4.7684623048E+00 3.5136123606E-04
3.3097517389E+00 2.3413288162E+00 5.7390814712E+00
3.3069238306E+00 2.3469052064E+00 1.2153209454E-01
-1.5566396263E+00 2.3337094522E+00 2.9269665753E+00
5.0515110801E+00 7.3203262507E+00 -2.9205515197E+00
5.4747639874E-02 7.2079337205E+00 5.7363254310E+00
5.1918448547E-02 7.2133475194E+00 1.1900140785E-01
-1.6898442826E+00 2.2343548594E+00 8.7786285434E+00
4.9185144965E+00 7.2208430037E+00 2.9312422651E+00
xred1 4.2000000000E-05 3.5000000000E-04 9.9977300000E-01
5.0004500000E-01 5.0034000000E-01 4.9978600000E-01
4.0000000000E-05 5.0032600000E-01 9.9977400000E-01
5.0003600000E-01 5.0034700000E-01 9.9975700000E-01
2.0000000001E-06 3.1900000000E-04 4.9975600000E-01
7.0000000001E-06 5.0032300000E-01 4.9975500000E-01
4.9999000000E-01 3.1700000000E-04 9.9971900000E-01
5.0003300000E-01 3.3500000000E-04 4.9974300000E-01
4.8984300000E-01 7.3530400000E-01 2.4466000000E-01
1.0136000000E-02 2.5534000000E-01 2.4489800000E-01
4.8991900000E-01 2.5522600000E-01 2.4474900000E-01
1.0197000000E-02 2.5541000000E-01 7.6476500000E-01
9.8993900000E-01 7.4531400000E-01 7.5467000000E-01
5.1023900000E-01 2.6535700000E-01 7.5488600000E-01
9.8988700000E-01 7.4525600000E-01 2.3478700000E-01
5.1015600000E-01 7.4545200000E-01 7.5478300000E-01
xred2 4.3500000000E-05 3.5075000000E-04 9.9977375000E-01
5.0004350000E-01 5.0033925000E-01 4.9978525000E-01
3.8000000000E-05 5.0032425000E-01 9.9977775000E-01
5.0003800000E-01 5.0034325000E-01 9.9975875000E-01
1.7500000000E-05 3.1375000000E-04 4.9976275000E-01
-1.4999999999E-06 5.0030375000E-01 4.9975325000E-01
4.9999850000E-01 3.1875000000E-04 9.9973825000E-01
5.0001750000E-01 3.2825000000E-04 4.9974825000E-01
4.8986500000E-01 7.3532825000E-01 2.4467525000E-01
1.0146000000E-02 2.5534425000E-01 2.4489225000E-01
4.8992900000E-01 2.5523075000E-01 2.4474875000E-01
1.0218000000E-02 2.5543075000E-01 7.6477825000E-01
9.8992900000E-01 7.4531425000E-01 7.5466525000E-01
5.1021800000E-01 2.6534375000E-01 7.5486525000E-01
9.8986500000E-01 7.4524075000E-01 2.3476275000E-01
5.1014600000E-01 7.4545775000E-01 7.5477875000E-01
znucl 12.00000 25.00000 8.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
Found potentially symmetry-breaking value of tnons (see input variable chksymtnons).
The following shift of all reduced symmetry-corrected atomic positions might possibly remove this problem:
0.0000000000E+00 -2.8275000000E-04 2.8275000000E-04
For your convenience, you might cut+paste the shifted new atomic positions (for image 1 only):
xred
4.3500000000E-05 6.8000000000E-05 1.0000565000E+00
5.0004350000E-01 5.0005650000E-01 5.0006800000E-01
3.8000000000E-05 5.0004150000E-01 1.0000605000E+00
5.0003800000E-01 5.0006050000E-01 1.0000415000E+00
1.7500000000E-05 3.1000000000E-05 5.0004550000E-01
-1.4999999999E-06 5.0002100000E-01 5.0003600000E-01
4.9999850000E-01 3.6000000000E-05 1.0000210000E+00
5.0001750000E-01 4.5500000000E-05 5.0003100000E-01
4.8986500000E-01 7.3504550000E-01 2.4495800000E-01
1.0146000000E-02 2.5506150000E-01 2.4517500000E-01
4.8992900000E-01 2.5494800000E-01 2.4503150000E-01
1.0218000000E-02 2.5514800000E-01 7.6506100000E-01
9.8992900000E-01 7.4503150000E-01 7.5494800000E-01
5.1021800000E-01 2.6506100000E-01 7.5514800000E-01
9.8986500000E-01 7.4495800000E-01 2.3504550000E-01
5.1014600000E-01 7.4517500000E-01 7.5506150000E-01
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 16, nkpt: 1, mband: 44, nsppol: 1, nspinor: 1, nspden: 1, mpw: 85, }
cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, }
electrons: {nelect: 8.40000000E+01, 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)=-10.1336054 -0.0246382 5.8469336 G(1)= -0.0495249 0.0696795 0.0854894
R(2)= 10.1356973 0.0176293 5.8573479 G(2)= 0.0492188 0.0350232 0.0854510
R(3)= 3.3551502 9.5660715 -5.8533095 G(3)= -0.0002183 0.1046510 0.0000627
Unit cell volume ucvol= 1.1334698E+03 bohr^3
Angles (23,13,12)= 9.00457586E+01 1.19991829E+02 1.19992504E+02 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 2.000 => boxcut(ratio)= 2.14691
--- 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/12mg.2.hgh
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/12mg.2.hgh
- Hartwigsen-Goedecker-Hutter psp for Mg, from PRB58, 3641 (1998)
- 12.00000 2.00000 10605 znucl, zion, pspdat
3 1 1 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.6518120
cc1 = -2.8642970; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
rrs = 0.5564780; h11s= 2.9709570; h22s= 1.3299410; h33s= 0.0000000
rrp = 0.6775690; h11p= 1.0498810; h22p= 0.0000000; h33p= 0.0000000
k11p= 0.0051520; 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= -7.15372539
--- l ekb(1:nproj) -->
0 0.721843 1.905447
1 1.063023
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/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
3.69337016E+03 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 169.000 169.000
================================================================================
--- !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 -134.61453516029 -1.346E+02 2.983E-02 1.720E+03
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.03700534E-02 sigma(3 2)= 5.67649966E-04
sigma(2 2)= 1.06163426E-02 sigma(3 1)= -5.57678226E-04
sigma(3 3)= 1.06895437E-02 sigma(2 1)= -6.40039644E-06
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
maximum residual= 2.983E-02 exceeds tolwfr= 1.000E-12
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [-10.1336054, -0.0246382, 5.8469336, ]
- [ 10.1356973, 0.0176293, 5.8573479, ]
- [ 3.3551502, 9.5660715, -5.8533095, ]
lattice_lengths: [ 11.69945, 11.70646, 11.70590, ]
lattice_angles: [ 90.046, 119.992, 119.993, ] # degrees, (23, 13, 12)
lattice_volume: 1.1334698E+03
convergence: {deltae: -1.346E+02, res2: 1.720E+03, residm: 2.983E-02, diffor: null, }
etotal : -1.34614535E+02
entropy : 0.00000000E+00
fermie : 7.38277879E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.03700534E-02, -6.40039644E-06, -5.57678226E-04, ]
- [ -6.40039644E-06, 1.06163426E-02, 5.67649966E-04, ]
- [ -5.57678226E-04, 5.67649966E-04, 1.06895437E-02, ]
pressure_GPa: -3.1065E+02
xred :
- [ 4.2000E-05, 3.5000E-04, 9.9977E-01, Mg]
- [ 5.0004E-01, 5.0034E-01, 4.9979E-01, Mg]
- [ 4.0000E-05, 5.0033E-01, 9.9977E-01, Mg]
- [ 5.0004E-01, 5.0035E-01, 9.9976E-01, Mg]
- [ 2.0000E-06, 3.1900E-04, 4.9976E-01, Mn]
- [ 7.0000E-06, 5.0032E-01, 4.9976E-01, Mn]
- [ 4.9999E-01, 3.1700E-04, 9.9972E-01, Mn]
- [ 5.0003E-01, 3.3500E-04, 4.9974E-01, Mn]
- [ 4.8984E-01, 7.3530E-01, 2.4466E-01, O]
- [ 1.0136E-02, 2.5534E-01, 2.4490E-01, O]
- [ 4.8992E-01, 2.5523E-01, 2.4475E-01, O]
- [ 1.0197E-02, 2.5541E-01, 7.6477E-01, O]
- [ 9.8994E-01, 7.4531E-01, 7.5467E-01, O]
- [ 5.1024E-01, 2.6536E-01, 7.5489E-01, O]
- [ 9.8989E-01, 7.4526E-01, 2.3479E-01, O]
- [ 5.1016E-01, 7.4545E-01, 7.5478E-01, O]
cartesian_forces: # hartree/bohr
- [ -7.49690413E-02, -7.69065580E-02, -1.13428608E-01, ]
- [ 3.70722831E-02, 3.06166246E-02, 9.17254120E-03, ]
- [ 5.52948470E-03, -2.79256183E-02, 1.05203604E-02, ]
- [ -1.67324654E-02, -7.85212652E-02, 6.67287682E-02, ]
- [ -3.92988761E-02, -3.58209871E-03, 2.62087786E-03, ]
- [ 2.31213780E-02, -7.98552258E-03, -2.71664672E-02, ]
- [ 1.09347063E-02, -2.96356907E-02, -2.38997497E-02, ]
- [ 2.77575791E-03, -1.57059027E-02, 1.76845053E-02, ]
- [ -7.46250894E-01, -5.29335886E-01, -1.50701620E+00, ]
- [ -8.67381990E-01, -6.04282865E-01, 1.41075098E+00, ]
- [ 1.61140762E+00, -5.45270114E-01, 1.07747113E-01, ]
- [ 5.97372214E-02, 1.75772553E+00, -3.07672253E-02, ]
- [ 6.93667411E-01, 6.27328746E-01, -1.33610993E+00, ]
- [ 6.98865264E-01, 5.24195665E-01, 1.35193441E+00, ]
- [ 1.19913232E-02, -1.62709688E+00, 4.60410331E-02, ]
- [ -1.41046918E+00, 6.06381833E-01, 1.51876010E-02, ]
force_length_stats: {min: 2.38143221E-02, max: 1.76300446E+00, mean: 8.67037879E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.88085348
2 2.00000 1.91182752
3 2.00000 1.84371459
4 2.00000 1.83350390
5 2.00000 1.83926590
6 2.00000 1.89774841
7 2.00000 2.00444300
8 2.00000 1.91889469
9 2.00000 3.98841332
10 2.00000 3.95590170
11 2.00000 3.99070365
12 2.00000 4.02238647
13 2.00000 3.98160318
14 2.00000 3.86149389
15 2.00000 3.96418704
16 2.00000 3.82538310
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 92.540E-04; max= 29.835E-03
reduced coordinates (array xred) for 16 atoms
0.000042000000 0.000350000000 0.999773000000
0.500045000000 0.500340000000 0.499786000000
0.000040000000 0.500326000000 0.999774000000
0.500036000000 0.500347000000 0.999757000000
0.000002000000 0.000319000000 0.499756000000
0.000007000000 0.500323000000 0.499755000000
0.499990000000 0.000317000000 0.999719000000
0.500033000000 0.000335000000 0.499743000000
0.489843000000 0.735304000000 0.244660000000
0.010136000000 0.255340000000 0.244898000000
0.489919000000 0.255226000000 0.244749000000
0.010197000000 0.255410000000 0.764765000000
0.989939000000 0.745314000000 0.754670000000
0.510239000000 0.265357000000 0.754886000000
0.989887000000 0.745256000000 0.234787000000
0.510156000000 0.745452000000 0.754783000000
rms dE/dt= 7.9753E+00; max dE/dt= 1.7001E+01; dE/dt below (all hartree)
1 -0.107921521649 1.322271527097 0.376383464486
2 0.313269449149 -0.533358557044 -0.310483978108
3 -0.015695810265 -0.220512890442 0.363255330097
4 -0.571183043397 -0.323212737620 1.250954299856
5 -0.423181196446 0.279694664578 0.234551247826
6 0.383417161959 -0.178425664484 -0.107109161803
7 0.240288536984 -0.073657873816 0.160007116289
8 -0.085188197560 -0.234780262176 0.297533781729
9 1.226640153210 16.296884506623 -1.200493371888
10 -17.062692084337 0.435576499717 17.001462248131
11 15.676414651637 -17.057578072845 0.493345738826
12 0.819025091159 -0.559590047304 -17.141955322837
13 14.847424597366 0.680859832264 -16.096004765458
14 -0.819260197897 -15.114816677662 0.607089646200
15 -0.197301883494 -0.465872868281 15.847274964772
16 -14.376528327730 14.093100952951 -0.926368112987
cartesian coordinates (angstrom) at end:
1 1.77671799767100 5.06100061018500 -3.09552007963600
2 0.88949035554900 2.52813828569200 1.54995644011200
3 4.45839177216600 5.06566997451200 -1.54581625500200
4 1.77725917426500 5.05906516607400 0.00132111626300
5 0.88900154263800 2.52984128600700 -1.54696827257500
6 3.57078440912400 2.53450069598600 0.00285019348300
7 -0.90451252719900 5.05420862436600 -1.54858399528700
8 -1.79233845784200 2.52325622318200 0.00024950330300
9 1.75147821212100 1.23897796300200 3.03691630667200
10 1.74999129803400 1.24195958969800 0.06425054188000
11 -0.82370807832600 1.23494885553500 1.54883801670400
12 2.67304738040400 3.87360262185900 -1.54559955071200
13 0.02892329520300 3.81429668611400 3.03554772818600
14 0.02739732854700 3.81716691961300 0.06299346250300
15 -0.89414509396800 1.18257265420700 4.64551242126200
16 2.60268748059900 3.82112540688100 1.55114615093000
cartesian forces (hartree/bohr) at end:
1 -0.07496904132689 -0.07690655800014 -0.11342860808299
2 0.03707228313355 0.03061662460795 0.00917254119756
3 0.00552948470082 -0.02792561825911 0.01052036044031
4 -0.01673246540179 -0.07852126520335 0.06672876822986
5 -0.03929887614496 -0.00358209870559 0.00262087786301
6 0.02312137799012 -0.00798552258483 -0.02716646724104
7 0.01093470626464 -0.02963569066333 -0.02389974966361
8 0.00277575790504 -0.01570590269545 0.01768450526312
9 -0.74625089369272 -0.52933588629042 -1.50701620164181
10 -0.86738199015472 -0.60428286535423 1.41075097689394
11 1.61140762019969 -0.54527011445869 0.10774711277842
12 0.05973722137031 1.75772553256413 -0.03076722526630
13 0.69366741130981 0.62732874627650 -1.33610993231558
14 0.69886526375081 0.52419566504174 1.35193440745130
15 0.01199132322081 -1.62709687912271 0.04604103311842
16 -1.41046918312452 0.60638183284752 0.01518760097541
frms,max,avg= 6.8491377E-01 1.7577255E+00 4.626E-03 -1.273E-03 9.642E-03 h/b
cartesian forces (eV/Angstrom) at end:
1 -3.85506278057203 -3.95469388537963 -5.83273305264977
2 1.90633328597323 1.57437000532242 0.47167099309435
3 0.28433751170608 -1.43599290680199 0.54097863936645
4 -0.86041789325243 -4.03772546122033 3.43133093665511
5 -2.02082929250957 -0.18419890599955 0.13477094709076
6 1.18894896009906 -0.41063204697987 -1.39695579517838
7 0.56228515652895 -1.52392835803516 -1.22897443748073
8 0.14273519839905 -0.80762992089627 0.90937374716360
9 -38.37376061272101 -27.21954339473800 -77.49388235253136
10 -44.60257150953350 -31.07347168822364 72.54372588233265
11 82.86190447434049 -28.03891428252653 5.54057884207159
12 3.07181117223223 90.38587341009959 -1.58211420189316
13 35.66980945875977 32.25853843332941 -68.70552937129075
14 35.93709375544503 26.95522261286655 69.51925653170328
15 0.61661858041898 -83.66867853811928 2.36752491445048
16 -72.52923546531431 31.18140492730227 0.78097777709588
frms,max,avg= 3.5219679E+01 9.0385873E+01 2.379E-01 -6.544E-02 4.958E-01 e/A
length scales= 1.000000000000 1.000000000000 1.000000000000 bohr
= 0.529177208590 0.529177208590 0.529177208590 angstroms
prteigrs : about to open file t183o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.73828 Average Vxc (hartree)= -0.46497
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 44, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.25946 -0.20177 -0.19283 -0.19264 -0.19206 -0.17446 -0.17417 -0.17413
0.16719 0.17038 0.17062 0.17111 0.21269 0.21286 0.21854 0.43649
0.43669 0.43706 0.43907 0.43948 0.43997 0.51146 0.51248 0.51414
0.51738 0.52076 0.52275 0.52367 0.52510 0.52909 0.54043 0.54472
0.55098 0.55146 0.55992 0.56367 0.58270 0.59263 0.60229 0.66130
0.72128 0.73828 0.75951 0.77915
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 4.85096533446000E+01
hartree : 3.26448693494169E+00
xc : -3.11468933592395E+01
Ewald energy : -1.60769651633957E+02
psp_core : 3.25846352189816E+00
local_psp : -2.01131236308384E+01
non_local_psp : 2.23825296623012E+01
total_energy : -1.34614535160294E+02
total_energy_eV : -3.66304778938222E+03
band_energy : 2.85542023254555E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.03700534E-02 sigma(3 2)= 5.67649966E-04
sigma(2 2)= 1.06163426E-02 sigma(3 1)= -5.57678226E-04
sigma(3 3)= 1.06895437E-02 sigma(2 1)= -6.40039644E-06
-Cartesian components of stress tensor (GPa) [Pressure= -3.1065E+02 GPa]
- sigma(1 1)= 3.05097452E+02 sigma(3 2)= 1.67008358E+01
- sigma(2 2)= 3.12343530E+02 sigma(3 1)= -1.64074571E+01
- sigma(3 3)= 3.14497181E+02 sigma(2 1)= -1.88306133E-01
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 16, nkpt: 1, mband: 44, nsppol: 1, nspinor: 1, nspden: 1, mpw: 85, }
cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, }
electrons: {nelect: 8.40000000E+01, 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)=-10.1336054 -0.0246382 5.8469336 G(1)= -0.0495242 0.0696786 0.0854906
R(2)= 10.1354192 0.0173317 5.8572663 G(2)= 0.0492203 0.0350211 0.0854537
R(3)= 3.3554282 9.5663690 -5.8532279 G(3)= -0.0002167 0.1046489 0.0000654
Unit cell volume ucvol= 1.1334699E+03 bohr^3
Angles (23,13,12)= 9.00457586E+01 1.19992166E+02 1.19992166E+02 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 2.000 => boxcut(ratio)= 2.14696
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 169.000 169.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-12, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -134.64836853295 -1.346E+02 2.983E-02 1.716E+03
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.05185284E-02 sigma(3 2)= 6.36123193E-04
sigma(2 2)= 1.05617268E-02 sigma(3 1)= -4.60374207E-04
sigma(3 3)= 1.06260883E-02 sigma(2 1)= -8.34072196E-05
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
maximum residual= 2.983E-02 exceeds tolwfr= 1.000E-12
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [-10.1336054, -0.0246382, 5.8469336, ]
- [ 10.1354192, 0.0173317, 5.8572663, ]
- [ 3.3554282, 9.5663690, -5.8532279, ]
lattice_lengths: [ 11.69945, 11.70618, 11.70618, ]
lattice_angles: [ 90.046, 119.992, 119.992, ] # degrees, (23, 13, 12)
lattice_volume: 1.1334699E+03
convergence: {deltae: -1.346E+02, res2: 1.716E+03, residm: 2.983E-02, diffor: null, }
etotal : -1.34648369E+02
entropy : 0.00000000E+00
fermie : 7.38279295E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.05185284E-02, -8.34072196E-05, -4.60374207E-04, ]
- [ -8.34072196E-05, 1.05617268E-02, 6.36123193E-04, ]
- [ -4.60374207E-04, 6.36123193E-04, 1.06260883E-02, ]
pressure_GPa: -3.1094E+02
xred :
- [ 4.3500E-05, 3.5075E-04, 9.9977E-01, Mg]
- [ 5.0004E-01, 5.0034E-01, 4.9979E-01, Mg]
- [ 3.8000E-05, 5.0032E-01, 9.9978E-01, Mg]
- [ 5.0004E-01, 5.0034E-01, 9.9976E-01, Mg]
- [ 1.7500E-05, 3.1375E-04, 4.9976E-01, Mn]
- [ -1.5000E-06, 5.0030E-01, 4.9975E-01, Mn]
- [ 5.0000E-01, 3.1875E-04, 9.9974E-01, Mn]
- [ 5.0002E-01, 3.2825E-04, 4.9975E-01, Mn]
- [ 4.8986E-01, 7.3533E-01, 2.4468E-01, O]
- [ 1.0146E-02, 2.5534E-01, 2.4489E-01, O]
- [ 4.8993E-01, 2.5523E-01, 2.4475E-01, O]
- [ 1.0218E-02, 2.5543E-01, 7.6478E-01, O]
- [ 9.8993E-01, 7.4531E-01, 7.5467E-01, O]
- [ 5.1022E-01, 2.6534E-01, 7.5487E-01, O]
- [ 9.8986E-01, 7.4524E-01, 2.3476E-01, O]
- [ 5.1015E-01, 7.4546E-01, 7.5478E-01, O]
cartesian_forces: # hartree/bohr
- [ -2.05223265E-02, -2.10051047E-02, -5.54399801E-02, ]
- [ 8.53636409E-03, -6.19317842E-02, -5.24940822E-03, ]
- [ -4.00195625E-02, -3.78407371E-03, -2.23249311E-02, ]
- [ -1.54674626E-02, -3.83636059E-02, 2.00817951E-02, ]
- [ -2.81088517E-02, 3.20017412E-03, -6.05439328E-03, ]
- [ 1.44688191E-02, -1.57523061E-02, -2.87485236E-02, ]
- [ 1.88262761E-02, -2.18894115E-02, -2.12222636E-02, ]
- [ -1.36714509E-02, -1.71336697E-02, 1.88820849E-02, ]
- [ -7.66488129E-01, -5.15942479E-01, -1.42038864E+00, ]
- [ -7.64060891E-01, -5.27436312E-01, 1.36150685E+00, ]
- [ 1.57120905E+00, -5.48524100E-01, 1.08791782E-01, ]
- [ -5.05284542E-03, 1.68357342E+00, -3.96899393E-03, ]
- [ 7.22639278E-01, 6.46613824E-01, -1.35686965E+00, ]
- [ 7.93712926E-01, 5.58580168E-01, 1.37567028E+00, ]
- [ 6.91694685E-02, -1.69289471E+00, 2.29707138E-02, ]
- [ -1.54517066E+00, 5.72689971E-01, 1.23632678E-02, ]
force_length_stats: {min: 2.89310272E-02, max: 1.69446291E+00, mean: 8.58402386E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.89628427
2 2.00000 1.89593134
3 2.00000 1.83816504
4 2.00000 1.83844477
5 2.00000 1.87888777
6 2.00000 1.95121426
7 2.00000 1.95100359
8 2.00000 1.87893705
9 2.00000 3.97645333
10 2.00000 3.89072664
11 2.00000 3.98602075
12 2.00000 3.94215931
13 2.00000 3.98667127
14 2.00000 3.94182418
15 2.00000 3.97600579
16 2.00000 3.89088824
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 92.539E-04; max= 29.832E-03
reduced coordinates (array xred) for 16 atoms
0.000043500000 0.000350750000 0.999773750000
0.500043500000 0.500339250000 0.499785250000
0.000038000000 0.500324250000 0.999777750000
0.500038000000 0.500343250000 0.999758750000
0.000017500000 0.000313750000 0.499762750000
-0.000001500000 0.500303750000 0.499753250000
0.499998500000 0.000318750000 0.999738250000
0.500017500000 0.000328250000 0.499748250000
0.489865000000 0.735328250000 0.244675250000
0.010146000000 0.255344250000 0.244892250000
0.489929000000 0.255230750000 0.244748750000
0.010218000000 0.255430750000 0.764778250000
0.989929000000 0.745314250000 0.754665250000
0.510218000000 0.265343750000 0.754865250000
0.989865000000 0.745240750000 0.234762750000
0.510146000000 0.745457750000 0.754778750000
rms dE/dt= 7.9528E+00; max dE/dt= 1.6072E+01; dE/dt below (all hartree)
1 0.106181364193 0.507959641618 -0.079832582770
2 0.106181364193 -0.079832582770 0.507959641618
3 -0.284593128109 0.511310174581 0.014676185034
4 -0.284593128109 0.014676185034 0.511310174581
5 -0.258855359506 0.295168205334 0.003131924069
6 0.304834070525 -0.003120295336 -0.091261891808
7 0.304834070525 -0.091261891808 -0.003120295336
8 -0.258855359506 0.003131924069 0.295168205334
9 0.515428065138 16.072081610848 -0.831399891422
10 -15.725816654055 -0.246622847632 15.553478267380
11 15.262909618433 -16.577711508787 0.586954339736
12 0.003993372796 0.020147418367 -16.137095067554
13 15.262909618433 0.586954339736 -16.577711508787
14 0.003993372796 -16.137095067554 0.020147418367
15 0.515428065138 -0.831399891422 16.072081610848
16 -15.725816654055 15.553478267380 -0.246622847632
cartesian coordinates (angstrom) at end:
1 1.77686236216346 5.06116175230728 -3.09547227030086
2 0.88949296345685 2.52813441441530 1.54995177348513
3 4.45847325785154 5.06576760572782 -1.54581791060398
4 1.77730492636926 5.05915259620276 0.00133183100175
5 0.88897573826091 2.52995384213880 -1.54693592307784
6 3.57072355315883 2.53449168179287 0.00276962385980
7 -0.90436749077603 5.05446333371970 -1.54856873068303
8 -1.79220873839661 2.52336157171178 0.00018593235811
9 1.75144518633160 1.23897784735091 3.03699111277678
10 1.74994872167736 1.24192874596489 0.06431201454409
11 -0.82373821222730 1.23494585355142 1.54888400195084
12 2.67314453250747 3.87374981129943 -1.54548930072820
13 0.02897120324530 3.81427424593285 3.03553267915451
14 0.02747405967634 3.81713910488314 0.06297283282497
15 -0.89422708040790 1.18236966750106 4.64545014786664
16 2.60276577165164 3.82110554435939 1.55114659954626
cartesian forces (hartree/bohr) at end:
1 -0.02052232645739 -0.02100510469013 -0.05543998005124
2 0.00853636409177 -0.06193178421268 -0.00524940822157
3 -0.04001956254384 -0.00378407370996 -0.02232493112584
4 -0.01546746263568 -0.03836360587597 0.02008179507971
5 -0.02810885169568 0.00320017411630 -0.00605439327910
6 0.01446881907439 -0.01575230607763 -0.02874852359592
7 0.01882627613171 -0.02188941154068 -0.02122226355815
8 -0.01367145090285 -0.01713366970873 0.01888208485642
9 -0.76648812924191 -0.51594247867996 -1.42038863549869
10 -0.76406089091115 -0.52743631165062 1.36150685468788
11 1.57120904881283 -0.54852409961093 0.10879178165356
12 -0.00505284542340 1.68357341905852 -0.00396899393064
13 0.72263927776626 0.64661382353091 -1.35686965185638
14 0.79371292595929 0.55858016846262 1.37567028320215
15 0.06916946845640 -1.69289471036162 0.02297071379252
16 -1.54517066048074 0.57268997095056 0.01236326784528
frms,max,avg= 6.8346323E-01 1.6928947E+00 7.617E-04 4.172E-03 2.961E-03 h/b
cartesian forces (eV/Angstrom) at end:
1 -1.05530036794358 -1.08012582073510 -2.85083815757068
2 0.43895745375862 -3.18466012139145 -0.26993540129126
3 -2.05788847405457 -0.19458487743736 -1.14799401911524
4 -0.79536884107507 -1.97273576563591 1.03264733560209
5 -1.44541514815591 0.16455955563440 -0.31132939378837
6 0.74401652876004 -0.81001607854720 -1.47830839703257
7 0.96808596091901 -1.12559870348535 -1.09129257776902
8 -0.70301421225589 -0.88104864647703 0.97095576068791
9 -39.41440101796749 -26.53082674223415 -73.03931417213154
10 -39.28958741514069 -27.12186334757187 70.01149151840725
11 80.79481099624827 -28.20624091265110 5.59429787098428
12 -0.25982773666267 86.57281874357675 -0.20409385671114
13 37.15960260647994 33.25021689457245 -69.77303698137034
14 40.81435623516435 28.72334472060816 70.73980423448663
15 3.55683677793756 -87.05213877399798 1.18120149620959
16 -79.45586334601192 29.44889987577276 0.63574474040239
frms,max,avg= 3.5145090E+01 8.7052139E+01 3.917E-02 2.145E-01 1.522E-01 e/A
length scales= 11.699452860358 11.706177496209 11.706177496209 bohr
= 6.191083806675 6.194642330703 6.194642330703 angstroms
prteigrs : about to open file t183o_DS2_EIG
Fermi (or HOMO) energy (hartree) = 0.73828 Average Vxc (hartree)= -0.46511
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 44, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.25946 -0.20177 -0.19284 -0.19265 -0.19206 -0.17445 -0.17417 -0.17413
0.16719 0.17039 0.17062 0.17110 0.21269 0.21286 0.21854 0.43649
0.43669 0.43705 0.43906 0.43949 0.43997 0.51145 0.51248 0.51414
0.51737 0.52076 0.52276 0.52367 0.52510 0.52910 0.54042 0.54472
0.55098 0.55146 0.55991 0.56367 0.58270 0.59263 0.60226 0.66133
0.72127 0.73828 0.75956 0.77917
--- !EnergyTerms
iteration_state : {dtset: 2, }
comment : Components of total free energy in Hartree
kinetic : 4.85097210602558E+01
hartree : 3.21644557116293E+00
xc : -3.11327926223785E+01
Ewald energy : -1.60769651812383E+02
psp_core : 3.25846351779960E+00
local_psp : -2.01128602932421E+01
non_local_psp : 2.23823060458401E+01
total_energy : -1.34648368532945E+02
total_energy_eV : -3.66396844227271E+03
band_energy : 2.85541782266518E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.05185284E-02 sigma(3 2)= 6.36123193E-04
sigma(2 2)= 1.05617268E-02 sigma(3 1)= -4.60374207E-04
sigma(3 3)= 1.06260883E-02 sigma(2 1)= -8.34072196E-05
-Cartesian components of stress tensor (GPa) [Pressure= -3.1094E+02 GPa]
- sigma(1 1)= 3.09465737E+02 sigma(3 2)= 1.87153873E+01
- sigma(2 2)= 3.10736678E+02 sigma(3 1)= -1.35446745E+01
- sigma(3 3)= 3.12630259E+02 sigma(2 1)= -2.45392471E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell1 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
acell2 1.1699452860E+01 1.1706177496E+01 1.1706177496E+01 Bohr
amu 2.43050000E+01 5.49380500E+01 1.59994000E+01
chksymtnons1 1
chksymtnons2 2
ecut 2.00000000E+00 Hartree
etotal1 -1.3461453516E+02
etotal2 -1.3464836853E+02
fcart1 -7.4969041327E-02 -7.6906558000E-02 -1.1342860808E-01
3.7072283134E-02 3.0616624608E-02 9.1725411976E-03
5.5294847008E-03 -2.7925618259E-02 1.0520360440E-02
-1.6732465402E-02 -7.8521265203E-02 6.6728768230E-02
-3.9298876145E-02 -3.5820987056E-03 2.6208778630E-03
2.3121377990E-02 -7.9855225848E-03 -2.7166467241E-02
1.0934706265E-02 -2.9635690663E-02 -2.3899749664E-02
2.7757579050E-03 -1.5705902695E-02 1.7684505263E-02
-7.4625089369E-01 -5.2933588629E-01 -1.5070162016E+00
-8.6738199015E-01 -6.0428286535E-01 1.4107509769E+00
1.6114076202E+00 -5.4527011446E-01 1.0774711278E-01
5.9737221370E-02 1.7577255326E+00 -3.0767225266E-02
6.9366741131E-01 6.2732874628E-01 -1.3361099323E+00
6.9886526375E-01 5.2419566504E-01 1.3519344075E+00
1.1991323221E-02 -1.6270968791E+00 4.6041033118E-02
-1.4104691831E+00 6.0638183285E-01 1.5187600975E-02
fcart2 -2.0522326457E-02 -2.1005104690E-02 -5.5439980051E-02
8.5363640918E-03 -6.1931784213E-02 -5.2494082216E-03
-4.0019562544E-02 -3.7840737100E-03 -2.2324931126E-02
-1.5467462636E-02 -3.8363605876E-02 2.0081795080E-02
-2.8108851696E-02 3.2001741163E-03 -6.0543932791E-03
1.4468819074E-02 -1.5752306078E-02 -2.8748523596E-02
1.8826276132E-02 -2.1889411541E-02 -2.1222263558E-02
-1.3671450903E-02 -1.7133669709E-02 1.8882084856E-02
-7.6648812924E-01 -5.1594247868E-01 -1.4203886355E+00
-7.6406089091E-01 -5.2743631165E-01 1.3615068547E+00
1.5712090488E+00 -5.4852409961E-01 1.0879178165E-01
-5.0528454234E-03 1.6835734191E+00 -3.9689939306E-03
7.2263927777E-01 6.4661382353E-01 -1.3568696519E+00
7.9371292596E-01 5.5858016846E-01 1.3756702832E+00
6.9169468456E-02 -1.6928947104E+00 2.2970713793E-02
-1.5451706605E+00 5.7268997095E-01 1.2363267845E-02
- fftalg 512
istwfk 2
jdtset 1 2
kptrlatt 1 0 0 0 1 0 0 0 1
kptrlen 1.16994529E+01
P mkmem 1
natom 16
nband 44
ndtset 2
ngfft 16 16 16
nkpt 1
nline 1
nstep 1
nsym1 1
nsym2 2
ntypat 3
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
0.000000 0.000000
rprim1 -1.0133605365E+01 -2.4638249321E-02 5.8469335976E+00
1.0135697292E+01 1.7629255094E-02 5.8573478783E+00
3.3551501674E+00 9.5660714744E+00 -5.8533095336E+00
rprim2 -8.6616062186E-01 -2.1059317572E-03 4.9976128520E-01
8.6581800447E-01 1.4805618452E-03 5.0035686372E-01
2.8663739471E-01 8.1720689891E-01 -5.0001188819E-01
spgroup1 1
spgroup2 9
strten1 1.0370053370E-02 1.0616342572E-02 1.0689543704E-02
5.6764996598E-04 -5.5767822635E-04 -6.4003964355E-06
strten2 1.0518528381E-02 1.0561726800E-02 1.0626088314E-02
6.3612319263E-04 -4.6037420732E-04 -8.3407219550E-05
symafm1 1
symafm2 1 1
symrel1 1 0 0 0 1 0 0 0 1
symrel2 1 0 0 0 1 0 0 0 1 1 0 0 0 0 1 0 1 0
tnons1 0.0000000 0.0000000 0.0000000
tnons2 0.0000000 0.0000000 0.0000000 0.5000000 -0.4994345 0.4994345
tolsym1 1.00000000E-05
tolsym2 1.00000000E-04
tolwfr 1.00000000E-12
typat 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3
xangst1 1.7767179977E+00 5.0610006102E+00 -3.0955200796E+00
8.8949035555E-01 2.5281382857E+00 1.5499564401E+00
4.4583917722E+00 5.0656699745E+00 -1.5458162550E+00
1.7772591743E+00 5.0590651661E+00 1.3211162630E-03
8.8900154264E-01 2.5298412860E+00 -1.5469682726E+00
3.5707844091E+00 2.5345006960E+00 2.8501934830E-03
-9.0451252720E-01 5.0542086244E+00 -1.5485839953E+00
-1.7923384578E+00 2.5232562232E+00 2.4950330300E-04
1.7514782121E+00 1.2389779630E+00 3.0369163067E+00
1.7499912980E+00 1.2419595897E+00 6.4250541880E-02
-8.2370807833E-01 1.2349488555E+00 1.5488380167E+00
2.6730473804E+00 3.8736026219E+00 -1.5455995507E+00
2.8923295203E-02 3.8142966861E+00 3.0355477282E+00
2.7397328547E-02 3.8171669196E+00 6.2993462503E-02
-8.9414509397E-01 1.1825726542E+00 4.6455124213E+00
2.6026874806E+00 3.8211254069E+00 1.5511461509E+00
xangst2 1.7768623622E+00 5.0611617523E+00 -3.0954722703E+00
8.8949296346E-01 2.5281344144E+00 1.5499517735E+00
4.4584732579E+00 5.0657676057E+00 -1.5458179106E+00
1.7773049264E+00 5.0591525962E+00 1.3318310017E-03
8.8897573826E-01 2.5299538421E+00 -1.5469359231E+00
3.5707235532E+00 2.5344916818E+00 2.7696238598E-03
-9.0436749078E-01 5.0544633337E+00 -1.5485687307E+00
-1.7922087384E+00 2.5233615717E+00 1.8593235811E-04
1.7514451863E+00 1.2389778474E+00 3.0369911128E+00
1.7499487217E+00 1.2419287460E+00 6.4312014544E-02
-8.2373821223E-01 1.2349458536E+00 1.5488840020E+00
2.6731445325E+00 3.8737498113E+00 -1.5454893007E+00
2.8971203245E-02 3.8142742459E+00 3.0355326792E+00
2.7474059676E-02 3.8171391049E+00 6.2972832825E-02
-8.9422708041E-01 1.1823696675E+00 4.6454501479E+00
2.6027657717E+00 3.8211055444E+00 1.5511465995E+00
xcart1 3.3575104310E+00 9.5639051116E+00 -5.8496851894E+00
1.6808931698E+00 4.7774889860E+00 2.9289931897E+00
8.4251394425E+00 9.5727289314E+00 -2.9211693737E+00
3.3585331065E+00 9.5602476523E+00 2.4965479268E-03
1.6799694473E+00 4.7807071902E+00 -2.9233463714E+00
6.7478046128E+00 4.7895121990E+00 5.3860851086E-03
-1.7092809602E+00 9.5510701185E+00 -2.9263996449E+00
-3.3870288228E+00 4.7682632249E+00 4.7149291192E-04
3.3098141486E+00 2.3413290348E+00 5.7389401081E+00
3.3070042882E+00 2.3469634926E+00 1.2141592804E-01
-1.5565826815E+00 2.3337151251E+00 2.9268796758E+00
5.0513274892E+00 7.3200481029E+00 -2.9207598620E+00
5.4657106794E-02 7.2079761263E+00 5.7363538696E+00
5.1773447727E-02 7.2134000816E+00 1.1904039229E-01
-1.6896893507E+00 2.2347384487E+00 8.7787462231E+00
4.9183665478E+00 7.2208805384E+00 2.9312414173E+00
xcart2 3.3577832403E+00 9.5642096261E+00 -5.8495948428E+00
1.6808980981E+00 4.7774816704E+00 2.9289843711E+00
8.4252934281E+00 9.5729134277E+00 -2.9211725024E+00
3.3586195655E+00 9.5604128713E+00 2.5167958486E-03
1.6799206841E+00 4.7809198905E+00 -2.9232852397E+00
6.7476896117E+00 4.7894951647E+00 5.2338305861E-03
-1.7090068811E+00 9.5515514494E+00 -2.9263707989E+00
-3.3867836885E+00 4.7684623048E+00 3.5136123606E-04
3.3097517389E+00 2.3413288162E+00 5.7390814712E+00
3.3069238306E+00 2.3469052064E+00 1.2153209454E-01
-1.5566396263E+00 2.3337094522E+00 2.9269665753E+00
5.0515110801E+00 7.3203262507E+00 -2.9205515197E+00
5.4747639874E-02 7.2079337205E+00 5.7363254310E+00
5.1918448547E-02 7.2133475194E+00 1.1900140785E-01
-1.6898442826E+00 2.2343548594E+00 8.7786285434E+00
4.9185144965E+00 7.2208430037E+00 2.9312422651E+00
xred1 4.2000000000E-05 3.5000000000E-04 9.9977300000E-01
5.0004500000E-01 5.0034000000E-01 4.9978600000E-01
4.0000000000E-05 5.0032600000E-01 9.9977400000E-01
5.0003600000E-01 5.0034700000E-01 9.9975700000E-01
2.0000000001E-06 3.1900000000E-04 4.9975600000E-01
7.0000000001E-06 5.0032300000E-01 4.9975500000E-01
4.9999000000E-01 3.1700000000E-04 9.9971900000E-01
5.0003300000E-01 3.3500000000E-04 4.9974300000E-01
4.8984300000E-01 7.3530400000E-01 2.4466000000E-01
1.0136000000E-02 2.5534000000E-01 2.4489800000E-01
4.8991900000E-01 2.5522600000E-01 2.4474900000E-01
1.0197000000E-02 2.5541000000E-01 7.6476500000E-01
9.8993900000E-01 7.4531400000E-01 7.5467000000E-01
5.1023900000E-01 2.6535700000E-01 7.5488600000E-01
9.8988700000E-01 7.4525600000E-01 2.3478700000E-01
5.1015600000E-01 7.4545200000E-01 7.5478300000E-01
xred2 4.3500000000E-05 3.5075000000E-04 9.9977375000E-01
5.0004350000E-01 5.0033925000E-01 4.9978525000E-01
3.8000000000E-05 5.0032425000E-01 9.9977775000E-01
5.0003800000E-01 5.0034325000E-01 9.9975875000E-01
1.7500000000E-05 3.1375000000E-04 4.9976275000E-01
-1.4999999999E-06 5.0030375000E-01 4.9975325000E-01
4.9999850000E-01 3.1875000000E-04 9.9973825000E-01
5.0001750000E-01 3.2825000000E-04 4.9974825000E-01
4.8986500000E-01 7.3532825000E-01 2.4467525000E-01
1.0146000000E-02 2.5534425000E-01 2.4489225000E-01
4.8992900000E-01 2.5523075000E-01 2.4474875000E-01
1.0218000000E-02 2.5543075000E-01 7.6477825000E-01
9.8992900000E-01 7.4531425000E-01 7.5466525000E-01
5.1021800000E-01 2.6534375000E-01 7.5486525000E-01
9.8986500000E-01 7.4524075000E-01 2.3476275000E-01
5.1014600000E-01 7.4545775000E-01 7.5477875000E-01
znucl 12.00000 25.00000 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= 3.6 wall= 3.7
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Calculation completed.
.Delivered 3 WARNINGs and 11 COMMENTs to log file.
+Overall time at end (sec) : cpu= 3.6 wall= 3.7
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