scnc
/
abinit
mirror of https://github.com/abinit/abinit.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
abinit/tests/v9/Refs/t196.abo

703 lines
39 KiB
Plaintext
Raw Permalink Blame History

.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_t196/t196.abi
- output file -> t196.abo
- root for input files -> t196i
- root for output files -> t196o
Symmetries : space group Am m 2 (# 38); Bravais oC (1-face-center ortho.)
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
lnmax = 6 mgfft = 18 mpssoang = 4 mqgrid = 3001
natom = 14 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 4 n1xccc = 0 ntypat = 5
occopt = 1 xclevel = 1
- mband = 41 mffmem = 1 mkmem = 1
mpw = 92 nfft = 4860 nkpt = 1
================================================================================
P This job should need less than 3.628 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.060 Mbytes ; DEN or POT disk file : 0.039 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 8.76200000E+01 1.44240000E+02 6.35460000E+01
1.01070000E+02 1.59994000E+01
ecut 2.00000000E+00 Hartree
- fftalg 512
istwfk 2
kptrlatt 1 0 0 0 1 0 0 0 1
kptrlen 1.04840872E+01
P mkmem 1
natom 14
nband 41
ngfft 18 15 18
nkpt 1
nline 1
nstep 1
nsym 4
ntypat 5
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 1.000000 0.000000 0.000000
rprim -7.4436917087E+00 7.4436917087E+00 0.0000000000E+00
-7.4133691631E+00 -7.4133691631E+00 0.0000000000E+00
-3.7218458543E+00 3.7218458543E+00 1.1855098629E+01
spgroup 38
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 -1 0 1 -1 0 0 0 1 0 -1 0 1
tolwfr 1.00000000E-12
typat 1 1 1 2 3 4 5 5 5 5 5 5 5 5
xangst -5.9005250000E+00 1.9775390000E+00 1.8004908682E+00
-1.9695160000E+00 1.9695160000E+00 1.8273725929E+00
-3.9310090000E+00 8.0230000000E-03 4.4926595226E+00
-3.9390320000E+00 3.9390320000E+00 4.5437253893E+00
-3.9390320000E+00 3.9390320000E+00 6.5788394486E-02
-3.9310090000E+00 8.0230000000E-03 4.4314381982E-02
-5.8603424363E+00 3.9142118495E+00 6.1852169726E+00
-5.9407075637E+00 4.0866150536E-02 6.1852169726E+00
-3.9638521505E+00 2.0177215637E+00 6.1852169726E+00
-7.8371978495E+00 1.9373564363E+00 6.1852169726E+00
-1.9695160000E+00 1.9695160000E+00 4.2003231192E+00
-5.9005250000E+00 1.9775390000E+00 4.2224307500E+00
-3.9310090000E+00 8.0230000000E-03 2.0166613394E+00
-3.9390320000E+00 3.9390320000E+00 2.2329510061E+00
xcart -1.1150376290E+01 3.7370071271E+00 3.4024346457E+00
-3.7218458543E+00 3.7218458543E+00 3.4532337433E+00
-7.4285304359E+00 1.5161272764E-02 8.4898961060E+00
-7.4436917087E+00 7.4436917087E+00 8.5863966088E+00
-7.4436917087E+00 7.4436917087E+00 1.2432204830E-01
-7.4285304359E+00 1.5161272764E-02 8.3742045695E-02
-1.1074442250E+01 7.3967884216E+00 1.1688366151E+01
-1.1226310331E+01 7.7225832618E-02 1.1688366151E+01
-7.4905949958E+00 3.8129411678E+00 1.1688366151E+01
-1.4810157585E+01 3.6610730864E+00 1.1688366151E+01
-3.7218458543E+00 3.7218458543E+00 7.9374603650E+00
-1.1150376290E+01 3.7370071271E+00 7.9792377325E+00
-7.4285304359E+00 1.5161272764E-02 3.8109376342E+00
-7.4436917087E+00 7.4436917087E+00 4.2196658697E+00
xred 8.5649910000E-01 5.0000000000E-01 2.8700180000E-01
3.5435660000E-01 1.2325951644E-32 2.9128680000E-01
1.4193060000E-01 5.0000000000E-01 7.1613880000E-01
6.3786060000E-01 1.2325951644E-32 7.2427880000E-01
9.9475660000E-01 1.2325951644E-32 1.0486800000E-02
4.9646810000E-01 5.0000000000E-01 7.0638000000E-03
7.4776260000E-01 2.4804200000E-01 9.8593580000E-01
2.6630160000E-01 7.5195800000E-01 9.8593580000E-01
2.6630160000E-01 2.4804200000E-01 9.8593580000E-01
7.4776260000E-01 7.5195800000E-01 9.8593580000E-01
1.6523010000E-01 2.4651903288E-32 6.6953980000E-01
6.6346810000E-01 5.0000000000E-01 6.7306380000E-01
3.3927010000E-01 5.0000000000E-01 3.2145980000E-01
8.2203160000E-01 1.2325951644E-32 3.5593680000E-01
znucl 38.00000 60.00000 29.00000 44.00000 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: 14, nkpt: 1, mband: 41, nsppol: 1, nspinor: 1, nspden: 1, mpw: 92, }
cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, }
electrons: {nelect: 7.70000000E+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)= -7.4436917 7.4436917 0.0000000 G(1)= -0.0671710 0.0671710 -0.0421759
R(2)= -7.4133692 -7.4133692 0.0000000 G(2)= -0.0674457 -0.0674457 0.0000000
R(3)= -3.7218459 3.7218459 11.8550986 G(3)= 0.0000000 0.0000000 0.0843519
Unit cell volume ucvol= 1.3083959E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 6.60595012E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 15 18
ecut(hartree)= 2.000 => boxcut(ratio)= 2.09757
--- 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/38sr.2.hgh
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/38sr.2.hgh
- Hartwigsen-Goedecker-Hutter psp for Sr, from PRB58, 3641 (1998)
- 38.00000 2.00000 10605 znucl, zion, pspdat
3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 1.0100000
cc1 = 0.6847490; cc2 = -0.0621250; cc3 = 0.0000000; cc4 = 0.0000000
rrs = 0.8375640; h11s= 1.2003950; h22s= 0.9266750; h33s= -0.3158580
rrp = 1.1741780; h11p= 0.4399830; h22p= 0.0182670; h33p= 0.0000000
k11p= 0.0040220; k22p= 0.0222070; k33p= 0.0000000
rrd = 0.7431750; h11d= -1.3869900; h22d= 0.0000000; h33d= 0.0000000
k11d= 0.0028460; 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= 20.90598926
--- l ekb(1:nproj) -->
0 -0.723251 1.443768 3.051974
1 0.286814 6.964339
2 -2.462498
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/60nd.14.hgh
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/60nd.14.hgh
- Hartwigsen-Goedecker-Hutter psp for Nd, from PRB58, 3641 (1998)
- 60.00000 14.00000 10605 znucl, zion, pspdat
3 1 3 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.5291670
cc1 = 17.8150300; cc2 = -0.5947980; cc3 = 0.0000000; cc4 = 0.0000000
rrs = 0.5030000; h11s= 1.5291100; h22s= -2.1537320; h33s= 0.0000000
rrp = 0.4670130; h11p= 0.7215530; h22p= -1.6474990; h33p= 0.0000000
k11p= -0.2143960; k22p= 1.1004460; k33p= -0.8326700
rrd = 0.3252900; h11d= -0.5432400; h22d= 0.0000000; h33d= 0.0000000
k11d= 0.6114130; k22d= 0.0000000; k33d= 0.0000000
rrf = 0.2947430; h11f= -18.5202280
k11f= 0.0095980
- 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= 62.04260125
--- l ekb(1:nproj) -->
0 -1.052887 0.771096
1 -0.289318 0.143482
2 -0.002969
3 -0.000084
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/29cu.1.hgh
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/29cu.1.hgh
- Hartwigsen-Goedecker-Hutter psp for Cu, from PRB58, 3641 (1998)
- 29.00000 1.00000 10605 znucl, zion, pspdat
3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.5800000
cc1 = 0.0000000; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
rrs = 0.8432830; h11s= 0.9757870; h22s= -0.8220700; h33s= -0.1332370
rrp = 1.0895430; h11p= 0.0245800; h22p= -0.2490010; h33p= 0.0000000
k11p= 0.0107920; k22p= -0.0067340; k33p= 0.0000000
rrd = 1.2916020; h11d= -0.0652920; h22d= 0.0000000; h33d= 0.0000000
k11d= -0.0007300; 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= 2.11366354
--- l ekb(1:nproj) -->
0 -1.885841 -0.261866 2.191243
1 -3.100131 0.657149
2 -5.551698
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/44ru.8.hgh
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/44ru.8.hgh
- Hartwigsen-Goedecker-Hutter psp for Ru, from PRB58, 3641 (1998)
- 44.00000 8.00000 10605 znucl, zion, pspdat
3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.6472140
cc1 = 8.6877230; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
rrs = 0.6256560; h11s= 1.6378660; h22s= 1.3293350; h33s= 0.0000000
rrp = 0.7464250; h11p= 0.6390120; h22p= 0.6503760; h33p= 0.0000000
k11p= -0.0954540; k22p= 0.1642570; k33p= 0.0000000
rrd = 0.4403580; h11d= -4.8833650; h22d= -3.0637460; h33d= 0.0000000
k11d= 0.0466520; k22d= -0.0618080; 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= 58.15085530
--- l ekb(1:nproj) -->
0 0.821421 1.754656
1 0.607483 1.510631
2 -0.255079 -0.106760
pspatm: atomic psp has been read and splines computed
- pspini: atom type 5 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
1.42872026E+04 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 183.000 183.000
================================================================================
--- !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 -142.30805497575 -1.423E+02 1.383E-01 4.482E+03
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.10343335E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.10343335E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.03427771E-02 sigma(2 1)= -3.46558824E-03
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
maximum residual= 1.383E-01 exceeds tolwfr= 1.000E-12
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ -7.4436917, 7.4436917, 0.0000000, ]
- [ -7.4133692, -7.4133692, 0.0000000, ]
- [ -3.7218459, 3.7218459, 11.8550986, ]
lattice_lengths: [ 10.52697, 10.48409, 12.97103, ]
lattice_angles: [ 90.000, 66.060, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.3083959E+03
convergence: {deltae: -1.423E+02, res2: 4.482E+03, residm: 1.383E-01, diffor: null, }
etotal : -1.42308055E+02
entropy : 0.00000000E+00
fermie : 5.14749543E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.10343335E-02, -3.46558824E-03, 0.00000000E+00, ]
- [ -3.46558824E-03, 1.10343335E-02, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.03427771E-02, ]
pressure_GPa: -4.1593E+02
xred :
- [ 8.5650E-01, 5.0000E-01, 2.8700E-01, Sr]
- [ 3.5436E-01, 1.2326E-32, 2.9129E-01, Sr]
- [ 1.4193E-01, 5.0000E-01, 7.1614E-01, Sr]
- [ 6.3786E-01, 1.2326E-32, 7.2428E-01, Nd]
- [ 9.9476E-01, 1.2326E-32, 1.0487E-02, Cu]
- [ 4.9647E-01, 5.0000E-01, 7.0638E-03, Ru]
- [ 7.4776E-01, 2.4804E-01, 9.8594E-01, O]
- [ 2.6630E-01, 7.5196E-01, 9.8594E-01, O]
- [ 2.6630E-01, 2.4804E-01, 9.8594E-01, O]
- [ 7.4776E-01, 7.5196E-01, 9.8594E-01, O]
- [ 1.6523E-01, 2.4652E-32, 6.6954E-01, O]
- [ 6.6347E-01, 5.0000E-01, 6.7306E-01, O]
- [ 3.3927E-01, 5.0000E-01, 3.2146E-01, O]
- [ 8.2203E-01, 1.2326E-32, 3.5594E-01, O]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, 7.93016446E-18, -1.05290216E+00, ]
- [ -0.00000000E+00, 7.93016446E-18, -2.15443355E+00, ]
- [ 0.00000000E+00, 7.93016446E-18, 2.16006338E+00, ]
- [ -0.00000000E+00, 7.93016446E-18, -1.18205057E+00, ]
- [ -0.00000000E+00, 7.93016446E-18, -4.17445919E-01, ]
- [ 0.00000000E+00, 7.93016446E-18, 8.91056759E-01, ]
- [ -9.70771202E-01, 2.08039317E+00, 1.09907155E+00, ]
- [ 9.70771202E-01, -2.08039317E+00, 1.09907155E+00, ]
- [ 2.08039317E+00, -9.70771202E-01, 1.09907155E+00, ]
- [ -2.08039317E+00, 9.70771202E-01, 1.09907155E+00, ]
- [ -0.00000000E+00, 7.93016446E-18, -1.34167150E+00, ]
- [ -0.00000000E+00, 7.93016446E-18, -2.95408237E+00, ]
- [ 0.00000000E+00, 7.93016446E-18, 2.63456515E+00, ]
- [ -0.00000000E+00, 7.93016446E-18, -9.79385425E-01, ]
force_length_stats: {min: 4.17445919E-01, max: 2.95408237E+00, mean: 1.85348071E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.67944415
2 2.00000 0.58725146
3 2.00000 0.61970942
4 2.00000 4.43421968
5 2.00000 1.23256102
6 2.00000 1.33612662
7 2.00000 2.97747581
8 2.00000 2.97747581
9 2.00000 2.97747581
10 2.00000 2.97747581
11 2.00000 2.83981706
12 2.00000 2.84615182
13 2.00000 3.34390157
14 2.00000 3.01788525
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 43.075E-03; max= 13.831E-02
reduced coordinates (array xred) for 14 atoms
0.856499100000 0.500000000000 0.287001800000
0.354356600000 0.000000000000 0.291286800000
0.141930600000 0.500000000000 0.716138800000
0.637860600000 0.000000000000 0.724278800000
0.994756600000 0.000000000000 0.010486800000
0.496468100000 0.500000000000 0.007063800000
0.747762600000 0.248042000000 0.985935800000
0.266301600000 0.751958000000 0.985935800000
0.266301600000 0.248042000000 0.985935800000
0.747762600000 0.751958000000 0.985935800000
0.165230100000 0.000000000000 0.669539800000
0.663468100000 0.500000000000 0.673063800000
0.339270100000 0.500000000000 0.321459800000
0.822031600000 0.000000000000 0.355936800000
rms dE/dt= 1.3728E+01; max dE/dt= 3.5126E+01; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 12.587260346148
2 0.000000000000 0.000000000000 25.646023713877
3 0.000000000000 0.000000000000 -25.502762960148
4 0.000000000000 0.000000000000 14.118327570988
5 0.000000000000 0.000000000000 5.053863979340
6 0.000000000000 0.000000000000 -10.458564334081
7 -22.711926914493 8.226037258558 -24.280563692324
8 22.711926914493 -8.226037258558 -1.568636777832
9 22.711926914493 8.226037258558 -1.568636777832
10 -22.711926914493 -8.226037258558 -24.280563692324
11 0.000000000000 0.000000000000 16.010649378099
12 0.000000000000 0.000000000000 35.125939345587
13 0.000000000000 0.000000000000 -31.128028278490
14 0.000000000000 0.000000000000 11.715712235814
cartesian coordinates (angstrom) at end:
1 -5.90052500000000 1.97753900000000 1.80049086820640
2 -1.96951600000000 1.96951600000000 1.82737259288640
3 -3.93100900000000 0.00802300000000 4.49265952258240
4 -3.93903200000000 3.93903200000000 4.54372538930240
5 -3.93903200000000 3.93903200000000 0.06578839448640
6 -3.93100900000000 0.00802300000000 0.04431438198240
7 -5.86034243628800 3.91421184946400 6.18521697263840
8 -5.94070756371200 0.04086615053600 6.18521697263840
9 -3.96385215053600 2.01772156371200 6.18521697263840
10 -7.83719784946400 1.93735643628800 6.18521697263840
11 -1.96951600000000 1.96951600000000 4.20032311923040
12 -5.90052500000000 1.97753900000000 4.22243074998240
13 -3.93100900000000 0.00802300000000 2.01666133939040
14 -3.93903200000000 3.93903200000000 2.23295100608640
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 0.00000000000000 -1.05290215663744
2 -0.00000000000000 0.00000000000000 -2.15443355477326
3 0.00000000000000 0.00000000000000 2.16006337816152
4 -0.00000000000000 0.00000000000000 -1.18205057393593
5 -0.00000000000000 0.00000000000000 -0.41744591939930
6 0.00000000000000 0.00000000000000 0.89105675940647
7 -0.97077120191188 2.08039316697658 1.09907155356312
8 0.97077120191188 -2.08039316697658 1.09907155356312
9 2.08039316697658 -0.97077120191188 1.09907155356312
10 -2.08039316697658 0.97077120191188 1.09907155356312
11 -0.00000000000000 0.00000000000000 -1.34167149876728
12 -0.00000000000000 0.00000000000000 -2.95408237495270
13 0.00000000000000 0.00000000000000 2.63456515114799
14 -0.00000000000000 0.00000000000000 -0.97938542450254
frms,max,avg= 1.1662100E+00 2.9540824E+00 0.000E+00 0.000E+00 -8.857E-03 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 0.00000000000000 -54.14240123383983
2 -0.00000000000000 0.00000000000000 -110.78541839699987
3 0.00000000000000 0.00000000000000 111.07491553103173
4 -0.00000000000000 0.00000000000000 -60.78347930933881
5 -0.00000000000000 0.00000000000000 -21.46593044668729
6 0.00000000000000 0.00000000000000 45.81997699005842
7 -49.91905808990450 106.97810889694185 56.51652688009922
8 49.91905808990450 -106.97810889694185 56.51652688009923
9 106.97810889694185 -49.91905808990450 56.51652688009923
10 -106.97810889694185 49.91905808990450 56.51652688009922
11 -0.00000000000000 0.00000000000000 -68.99151659281758
12 -0.00000000000000 0.00000000000000 -151.90501055985467
13 0.00000000000000 0.00000000000000 135.47477568636455
14 -0.00000000000000 0.00000000000000 -50.36201918831357
frms,max,avg= 5.9968926E+01 1.5190501E+02 0.000E+00 0.000E+00 -4.554E-01 e/A
length scales= 1.000000000000 1.000000000000 1.000000000000 bohr
= 0.529177208590 0.529177208590 0.529177208590 angstroms
prteigrs : about to open file t196o_EIG
Fermi (or HOMO) energy (hartree) = 0.51475 Average Vxc (hartree)= -0.42913
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 41, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.82498 -0.42274 -0.36857 -0.36446 -0.34052 -0.32472 -0.31053 -0.30202
-0.29597 -0.24159 -0.23102 -0.18500 0.05175 0.13797 0.15977 0.16352
0.17104 0.17591 0.17739 0.18352 0.21935 0.23915 0.24092 0.27540
0.31120 0.32667 0.32826 0.35713 0.37687 0.38461 0.40323 0.40722
0.42581 0.44377 0.45320 0.48070 0.48137 0.49200 0.51475 0.54640
0.57616
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 4.10078554077539E+01
hartree : 5.80862686559224E+00
xc : -2.69363479316338E+01
Ewald energy : -1.35746233262653E+02
psp_core : 1.09196327423475E+01
local_psp : -4.68214315227897E+01
non_local_psp : 9.45984272563669E+00
total_energy : -1.42308054975746E+02
total_energy_eV : -3.87239911031501E+03
band_energy : 7.82599300659958E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.10343335E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.10343335E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.03427771E-02 sigma(2 1)= -3.46558824E-03
-Cartesian components of stress tensor (GPa) [Pressure= -4.1593E+02 GPa]
- sigma(1 1)= 3.24641244E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 3.24641244E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 5.98505064E+02 sigma(2 1)= -1.01961109E+02
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
amu 8.76200000E+01 1.44240000E+02 6.35460000E+01
1.01070000E+02 1.59994000E+01
ecut 2.00000000E+00 Hartree
etotal -1.4230805498E+02
fcart -0.0000000000E+00 7.9301644616E-18 -1.0529021566E+00
-0.0000000000E+00 7.9301644616E-18 -2.1544335548E+00
0.0000000000E+00 7.9301644616E-18 2.1600633782E+00
-0.0000000000E+00 7.9301644616E-18 -1.1820505739E+00
-0.0000000000E+00 7.9301644616E-18 -4.1744591940E-01
0.0000000000E+00 7.9301644616E-18 8.9105675941E-01
-9.7077120191E-01 2.0803931670E+00 1.0990715536E+00
9.7077120191E-01 -2.0803931670E+00 1.0990715536E+00
2.0803931670E+00 -9.7077120191E-01 1.0990715536E+00
-2.0803931670E+00 9.7077120191E-01 1.0990715536E+00
-0.0000000000E+00 7.9301644616E-18 -1.3416714988E+00
-0.0000000000E+00 7.9301644616E-18 -2.9540823750E+00
0.0000000000E+00 7.9301644616E-18 2.6345651511E+00
-0.0000000000E+00 7.9301644616E-18 -9.7938542450E-01
- fftalg 512
istwfk 2
kptrlatt 1 0 0 0 1 0 0 0 1
kptrlen 1.04840872E+01
P mkmem 1
natom 14
nband 41
ngfft 18 15 18
nkpt 1
nline 1
nstep 1
nsym 4
ntypat 5
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 1.000000 0.000000 0.000000
rprim -7.4436917087E+00 7.4436917087E+00 0.0000000000E+00
-7.4133691631E+00 -7.4133691631E+00 0.0000000000E+00
-3.7218458543E+00 3.7218458543E+00 1.1855098629E+01
spgroup 38
strten 1.1034333474E-02 1.1034333474E-02 2.0342777079E-02
0.0000000000E+00 0.0000000000E+00 -3.4655882369E-03
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 -1 0 1 -1 0 0 0 1 0 -1 0 1
tolwfr 1.00000000E-12
typat 1 1 1 2 3 4 5 5 5 5 5 5 5 5
xangst -5.9005250000E+00 1.9775390000E+00 1.8004908682E+00
-1.9695160000E+00 1.9695160000E+00 1.8273725929E+00
-3.9310090000E+00 8.0230000000E-03 4.4926595226E+00
-3.9390320000E+00 3.9390320000E+00 4.5437253893E+00
-3.9390320000E+00 3.9390320000E+00 6.5788394486E-02
-3.9310090000E+00 8.0230000000E-03 4.4314381982E-02
-5.8603424363E+00 3.9142118495E+00 6.1852169726E+00
-5.9407075637E+00 4.0866150536E-02 6.1852169726E+00
-3.9638521505E+00 2.0177215637E+00 6.1852169726E+00
-7.8371978495E+00 1.9373564363E+00 6.1852169726E+00
-1.9695160000E+00 1.9695160000E+00 4.2003231192E+00
-5.9005250000E+00 1.9775390000E+00 4.2224307500E+00
-3.9310090000E+00 8.0230000000E-03 2.0166613394E+00
-3.9390320000E+00 3.9390320000E+00 2.2329510061E+00
xcart -1.1150376290E+01 3.7370071271E+00 3.4024346457E+00
-3.7218458543E+00 3.7218458543E+00 3.4532337433E+00
-7.4285304359E+00 1.5161272764E-02 8.4898961060E+00
-7.4436917087E+00 7.4436917087E+00 8.5863966088E+00
-7.4436917087E+00 7.4436917087E+00 1.2432204830E-01
-7.4285304359E+00 1.5161272764E-02 8.3742045695E-02
-1.1074442250E+01 7.3967884216E+00 1.1688366151E+01
-1.1226310331E+01 7.7225832618E-02 1.1688366151E+01
-7.4905949958E+00 3.8129411678E+00 1.1688366151E+01
-1.4810157585E+01 3.6610730864E+00 1.1688366151E+01
-3.7218458543E+00 3.7218458543E+00 7.9374603650E+00
-1.1150376290E+01 3.7370071271E+00 7.9792377325E+00
-7.4285304359E+00 1.5161272764E-02 3.8109376342E+00
-7.4436917087E+00 7.4436917087E+00 4.2196658697E+00
xred 8.5649910000E-01 5.0000000000E-01 2.8700180000E-01
3.5435660000E-01 1.2325951644E-32 2.9128680000E-01
1.4193060000E-01 5.0000000000E-01 7.1613880000E-01
6.3786060000E-01 1.2325951644E-32 7.2427880000E-01
9.9475660000E-01 1.2325951644E-32 1.0486800000E-02
4.9646810000E-01 5.0000000000E-01 7.0638000000E-03
7.4776260000E-01 2.4804200000E-01 9.8593580000E-01
2.6630160000E-01 7.5195800000E-01 9.8593580000E-01
2.6630160000E-01 2.4804200000E-01 9.8593580000E-01
7.4776260000E-01 7.5195800000E-01 9.8593580000E-01
1.6523010000E-01 2.4651903288E-32 6.6953980000E-01
6.6346810000E-01 5.0000000000E-01 6.7306380000E-01
3.3927010000E-01 5.0000000000E-01 3.2145980000E-01
8.2203160000E-01 1.2325951644E-32 3.5593680000E-01
znucl 38.00000 60.00000 29.00000 44.00000 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= 0.4 wall= 0.5
================================================================================
Calculation completed.
.Delivered 2 WARNINGs and 7 COMMENTs to log file.
+Overall time at end (sec) : cpu= 0.4 wall= 0.5
Reference in New Issue View Git Blame Copy Permalink