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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 19h11 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v6_t30/t30.abi
- output file -> t30.abo
- root for input files -> t30i
- root for output files -> t30o
DATASET 1 : space group C2/c (# 15); Bravais mC (1-face-center monocl.)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 1 ionmov = 2 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 24 mpssoang = 2 mqgrid = 3001
natom = 48 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 4 n1xccc = 0 ntypat = 3
occopt = 1 xclevel = 1
- mband = 38 mffmem = 1 mkmem = 20
mpw = 400 nfft = 11520 nkpt = 20
================================================================================
P This job should need less than 10.546 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 4.641 Mbytes ; DEN or POT disk file : 0.090 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
amu 6.94100000E+00 1.08110000E+01 1.00794000E+00
chkdilatmx 0
dilatmx 1.40000000E+00
ecut 2.00000000E+00 Hartree
ecutsm 5.00000000E-01 Hartree
- fftalg 512
intxc 1
ionmov 2
jdtset 1
kpt 1.25000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 1.25000000E-01 1.25000000E-01
-3.75000000E-01 1.25000000E-01 1.25000000E-01
-1.25000000E-01 1.25000000E-01 1.25000000E-01
1.25000000E-01 3.75000000E-01 1.25000000E-01
3.75000000E-01 3.75000000E-01 1.25000000E-01
-3.75000000E-01 3.75000000E-01 1.25000000E-01
1.25000000E-01 -3.75000000E-01 1.25000000E-01
3.75000000E-01 -3.75000000E-01 1.25000000E-01
1.25000000E-01 -1.25000000E-01 1.25000000E-01
1.25000000E-01 1.25000000E-01 3.75000000E-01
3.75000000E-01 1.25000000E-01 3.75000000E-01
-3.75000000E-01 1.25000000E-01 3.75000000E-01
-1.25000000E-01 1.25000000E-01 3.75000000E-01
1.25000000E-01 3.75000000E-01 3.75000000E-01
3.75000000E-01 3.75000000E-01 3.75000000E-01
-3.75000000E-01 3.75000000E-01 3.75000000E-01
1.25000000E-01 -3.75000000E-01 3.75000000E-01
3.75000000E-01 -3.75000000E-01 3.75000000E-01
1.25000000E-01 -1.25000000E-01 3.75000000E-01
kptrlatt 4 0 0 0 4 0 0 0 4
kptrlen 4.41961280E+01
P mkmem 20
natom 48
nband 38
ndtset 1
ngfft 24 24 20
nkpt 20
nline 1
nstep 1
nsym 4
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 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
optcell 3
optforces 1
prtgeo 4
rprim 5.8522000000E+00 9.6282500000E+00 0.0000000000E+00
-5.8522000000E+00 9.6282500000E+00 0.0000000000E+00
-5.9560504374E+00 1.0479639706E-15 9.4359729460E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 15
symrel 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 0 0 -1
-1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 1
timopt -1
tnons 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
toldff 1.00000000E-06
typat 1 1 2 2 2 3 3 3 3 3 3 3 3 1 1 2 3 3 3 3
3 3 3 3 1 1 2 2 2 3 3 3 3 3 3 3 3 1 1 2
3 3 3 3 3 3 3 3
wtk 0.06250 0.06250 0.06250 0.03125 0.06250 0.06250
0.03125 0.06250 0.03125 0.03125 0.06250 0.06250
0.06250 0.03125 0.06250 0.06250 0.03125 0.06250
0.03125 0.03125
xangst -8.1014188803E-01 8.8949390906E+00 2.5301559672E+00
-2.3369954257E+00 6.0402842197E+00 4.9765742628E+00
-2.3638546085E+00 4.4155745294E+00 3.7449763679E+00
-2.3638546085E+00 1.0025632688E+01 3.7449763679E+00
-7.8620751117E-01 2.3572760452E+00 3.5069456700E+00
-3.5541753045E-01 2.4244288102E+00 4.4290587178E-02
-8.4237524200E-01 6.3963263457E+00 2.2089368608E+00
-4.5706654370E+00 5.6547927020E+00 3.8345562026E+00
-3.9758567152E+00 5.8000016401E+00 2.2591195442E+00
-1.5365503501E+00 8.3693336853E+00 3.8874352689E+00
-1.6452583701E+00 2.4325808910E+00 4.2511973068E+00
-3.2143958663E+00 6.5522348898E+00 3.7047802882E+00
1.5070922343E-01 5.1100299070E+00 1.2844270282E+00
-3.9175673290E+00 8.8949390906E+00 4.9597967686E+00
-2.3907137913E+00 6.0402842197E+00 2.5133784730E+00
-3.9415017059E+00 2.3572760452E+00 3.9830070658E+00
-1.2204855419E+00 2.4244288102E+00 2.4523603248E+00
-7.3352783035E-01 6.3963263457E+00 2.8771405109E-01
-1.5704378008E-01 5.6547927020E+00 3.6553965332E+00
2.3999536429E+00 5.8000016401E+00 2.3753136776E-01
-3.1911588670E+00 8.3693336853E+00 3.6025174669E+00
-3.0824508469E+00 2.4325808910E+00 3.2387554290E+00
-1.5133133507E+00 6.5522348898E+00 3.7851724476E+00
-1.7266122958E+00 5.1100299070E+00 1.2122238838E+00
-2.3416642567E+00 1.2951618266E+00 2.4631458567E+00
-8.1481071896E-01 4.1498166975E+00 1.6727561110E-02
-7.8795153618E-01 5.7745263878E+00 1.2483254560E+00
-7.8795153618E-01 1.6446822880E-01 1.2483254560E+00
-2.3655986335E+00 7.8328248720E+00 1.4863561539E+00
-2.7963886142E+00 7.7656721070E+00 4.9490112367E+00
-2.3094309027E+00 3.7937745715E+00 2.7843649630E+00
1.4188592923E+00 4.5353082152E+00 1.1587456212E+00
8.2405057054E-01 4.3900992772E+00 2.7341822797E+00
-1.6152557946E+00 1.8207672319E+00 1.1058665549E+00
-1.5065477746E+00 7.7575200263E+00 7.4210451706E-01
6.2589721633E-02 3.6378660274E+00 1.2885215356E+00
-3.3025153681E+00 5.0800710103E+00 3.7088747957E+00
7.6576118432E-01 1.2951618266E+00 3.3505055238E-02
-7.6109235340E-01 4.1498166975E+00 2.4799233508E+00
7.8969556118E-01 7.8328248720E+00 1.0102947580E+00
-1.9313206028E+00 7.7656721070E+00 2.5409414991E+00
-2.4182783144E+00 3.7937745715E+00 4.7055877728E+00
-2.9947623646E+00 4.5353082152E+00 1.3379052907E+00
-5.5517597876E+00 4.3900992772E+00 4.7557704561E+00
3.9352722264E-02 1.8207672319E+00 1.3907843570E+00
-6.9355297799E-02 7.7575200263E+00 1.7545463949E+00
-1.6384927940E+00 3.6378660274E+00 1.2081293763E+00
-1.4251938489E+00 5.0800710103E+00 3.7810779401E+00
xcart -1.5309462972E+00 1.6808998850E+01 4.7813018514E+00
-4.4162813285E+00 1.1414482940E+01 9.4043624366E+00
-4.4670378281E+00 8.3442265800E+00 7.0769797095E+00
-4.4670378281E+00 1.8945700090E+01 7.0769797095E+00
-1.4857168797E+00 4.4546061450E+00 6.6271668791E+00
-6.7164179538E-01 4.5815064800E+00 8.3697080031E-02
-1.5918585085E+00 1.2087305050E+01 4.1742857118E+00
-8.6373059209E+00 1.0686009545E+01 7.2462610641E+00
-7.5132803354E+00 1.0960414670E+01 4.2691172399E+00
-2.9036593511E+00 1.5815748580E+01 7.3461880176E+00
-3.1090877374E+00 4.5969116800E+00 8.0335986467E+00
-6.0743278701E+00 1.2381929500E+01 7.0010201273E+00
2.8479915798E-01 9.6565570550E+00 2.4272153209E+00
-7.4031293590E+00 1.6808998850E+01 9.3726575675E+00
-4.5177943277E+00 1.1414482940E+01 4.7495969823E+00
-7.4483587764E+00 4.4546061450E+00 7.5267925398E+00
-2.3063834233E+00 4.5815064800E+00 4.6342893929E+00
-1.3861667102E+00 1.2087305050E+01 5.4370076115E-01
-2.9676973523E-01 1.0686009545E+01 6.9076983548E+00
4.5352551167E+00 1.0960414670E+01 4.4886923304E-01
-6.0304163051E+00 1.5815748580E+01 6.8077714013E+00
-5.8249879187E+00 4.5969116800E+00 6.1203607722E+00
-2.8597477861E+00 1.2381929500E+01 7.1529392917E+00
-3.2628243767E+00 9.6565570550E+00 2.2907711521E+00
-4.4251041403E+00 2.4475011500E+00 4.6546710945E+00
-1.5397691090E+00 7.8420170600E+00 3.1610509369E-02
-1.4890126094E+00 1.0912273420E+01 2.3589932365E+00
-1.4890126094E+00 3.1079991000E-01 2.3589932365E+00
-4.4703335577E+00 1.4801893855E+01 2.8088060668E+00
-5.2844086421E+00 1.4674993520E+01 9.3522758659E+00
-4.3641919289E+00 7.1691949500E+00 5.2616872341E+00
2.6812554835E+00 8.5704904550E+00 2.1897118818E+00
1.5572298980E+00 8.2960853300E+00 5.1668557060E+00
-3.0523910864E+00 3.4407514200E+00 2.0897849283E+00
-2.8469627000E+00 1.4659588320E+01 1.4023742992E+00
1.1827743262E-01 6.8745705000E+00 2.4349528187E+00
-6.2408495954E+00 9.5999429450E+00 7.0087576251E+00
1.4470789216E+00 2.4475011500E+00 6.3315378467E-02
-1.4382561098E+00 7.8420170600E+00 4.6863759636E+00
1.4923083390E+00 1.4801893855E+01 1.9091804062E+00
-3.6496670141E+00 1.4674993520E+01 4.8016835530E+00
-4.5698837272E+00 7.1691949500E+00 8.8922721848E+00
-5.6592807022E+00 8.5704904550E+00 2.5282745911E+00
-1.0491305554E+01 8.2960853300E+00 8.9871037129E+00
7.4365867662E-02 3.4407514200E+00 2.6282015446E+00
-1.3106251870E-01 1.4659588320E+01 3.3156121737E+00
-3.0963026513E+00 6.8745705000E+00 2.2830336543E+00
-2.6932260607E+00 9.5999429450E+00 7.1452017939E+00
xred 9.9995000000E-01 7.4585000000E-01 5.0671000000E-01
7.2261000000E-01 4.6291000000E-01 9.9665000000E-01
4.3332000000E-01 4.3332000000E-01 7.5000000000E-01
9.8386000000E-01 9.8386000000E-01 7.5000000000E-01
4.6179000000E-01 8.7000000000E-04 7.0233000000E-01
1.8505000000E-01 2.9079000000E-01 8.8700000000E-03
7.1681000000E-01 5.3859000000E-01 4.4238000000E-01
2.0776000000E-01 9.0210000000E-01 7.6794000000E-01
1.5749000000E-01 9.8087000000E-01 4.5243000000E-01
9.6941000000E-01 6.7323000000E-01 7.7853000000E-01
4.0633000000E-01 7.1110000000E-02 8.5138000000E-01
5.0158000000E-01 7.8442000000E-01 7.4195000000E-01
6.5670000000E-01 3.4624000000E-01 2.5723000000E-01
7.4585000000E-01 9.9995000000E-01 9.9329000000E-01
4.6291000000E-01 7.2261000000E-01 5.0335000000E-01
8.7000000000E-04 4.6179000000E-01 7.9767000000E-01
2.9079000000E-01 1.8505000000E-01 4.9113000000E-01
5.3859000000E-01 7.1681000000E-01 5.7620000000E-02
9.0210000000E-01 2.0776000000E-01 7.3206000000E-01
9.8087000000E-01 1.5749000000E-01 4.7570000000E-02
6.7323000000E-01 9.6941000000E-01 7.2147000000E-01
7.1110000000E-02 4.0633000000E-01 6.4862000000E-01
7.8442000000E-01 5.0158000000E-01 7.5805000000E-01
3.4624000000E-01 6.5670000000E-01 2.4277000000E-01
5.0000000000E-05 2.5415000000E-01 4.9329000000E-01
2.7739000000E-01 5.3709000000E-01 3.3500000000E-03
5.6668000000E-01 5.6668000000E-01 2.5000000000E-01
1.6140000000E-02 1.6140000000E-02 2.5000000000E-01
5.3821000000E-01 9.9913000000E-01 2.9767000000E-01
8.1495000000E-01 7.0921000000E-01 9.9113000000E-01
2.8319000000E-01 4.6141000000E-01 5.5762000000E-01
7.9224000000E-01 9.7900000000E-02 2.3206000000E-01
8.4251000000E-01 1.9130000000E-02 5.4757000000E-01
3.0590000000E-02 3.2677000000E-01 2.2147000000E-01
5.9367000000E-01 9.2889000000E-01 1.4862000000E-01
4.9842000000E-01 2.1558000000E-01 2.5805000000E-01
3.4330000000E-01 6.5376000000E-01 7.4277000000E-01
2.5415000000E-01 5.0000000000E-05 6.7100000000E-03
5.3709000000E-01 2.7739000000E-01 4.9665000000E-01
9.9913000000E-01 5.3821000000E-01 2.0233000000E-01
7.0921000000E-01 8.1495000000E-01 5.0887000000E-01
4.6141000000E-01 2.8319000000E-01 9.4238000000E-01
9.7900000000E-02 7.9224000000E-01 2.6794000000E-01
1.9130000000E-02 8.4251000000E-01 9.5243000000E-01
3.2677000000E-01 3.0590000000E-02 2.7853000000E-01
9.2889000000E-01 5.9367000000E-01 3.5138000000E-01
2.1558000000E-01 4.9842000000E-01 2.4195000000E-01
6.5376000000E-01 3.4330000000E-01 7.5723000000E-01
znucl 3.00000 5.00000 1.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 48, nkpt: 20, mband: 38, nsppol: 1, nspinor: 1, nspden: 1, mpw: 400, }
cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, }
electrons: {nelect: 6.40000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 2, optcell: 3, 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)= 5.8522000 9.6282500 0.0000000 G(1)= 0.0854380 0.0519305 0.0539290
R(2)= -5.8522000 9.6282500 0.0000000 G(2)= -0.0854380 0.0519305 -0.0539290
R(3)= -5.9560504 0.0000000 9.4359729 G(3)= 0.0000000 0.0000000 0.1059774
Unit cell volume ucvol= 1.0633671E+03 bohr^3
Angles (23,13,12)= 7.39045662E+01 1.06095434E+02 6.25837690E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 20
ecut(hartree)= 3.920 => boxcut(ratio)= 2.01307
--- 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/3li.1.hgh
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/3li.1.hgh
- Hartwigsen-Goedecker-Hutter psp for Li, from PRB58, 3641 (1998)
- 3.00000 1.00000 10605 znucl, zion, pspdat
3 1 1 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.7875530
cc1 = -1.8926120; cc2 = 0.2860600; cc3 = 0.0000000; cc4 = 0.0000000
rrs = 0.6663750; h11s= 1.8588110; h22s= 0.0000000; h33s= 0.0000000
rrp = 1.0793060; h11p= -0.0058950; h22p= 0.0000000; h33p= 0.0000000
k11p= 0.0000190; 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= -4.06105052
--- l ekb(1:nproj) -->
0 1.949828
1 -0.061213
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/5b.3.hgh
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/5b.3.hgh
- Hartwigsen-Goedecker-Hutter psp for B, from PRB58, 3641 (1998)
- 5.00000 3.00000 10605 znucl, zion, pspdat
3 1 1 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.4339300
cc1 = -5.5786420; cc2 = 0.8042510; cc3 = 0.0000000; cc4 = 0.0000000
rrs = 0.3738430; h11s= 6.2339280; h22s= 0.0000000; h33s= 0.0000000
rrp = 0.3603930; h11p= 0.0000000; h22p= 0.0000000; h33p= 0.0000000
k11p= 0.0008780; 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= -0.52475100
--- l ekb(1:nproj) -->
0 1.154608
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/1h.1.hgh
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/1h.1.hgh
- Hartwigsen-Goedecker-Hutter psp for H, from PRB58, 3641 (1998)
- 1.00000 1.00000 10605 znucl, zion, pspdat
3 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.2000000
cc1 = -4.1802370; cc2 = 0.7250750; cc3 = 0.0000000; cc4 = 0.0000000
rrs = 0.0000000; h11s= 0.0000000; h22s= 0.0000000; h33s= 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= -0.00129784
--- l ekb(1:nproj) -->
pspatm: atomic psp has been read and splines computed
-2.35058836E+03 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 393.906 393.883
================================================================================
=== [ionmov= 2] Broyden-Fletcher-Goldfarb-Shanno method (forces)
================================================================================
--- Iteration: (1/1) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
tolerances: {toldff: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -35.009065757815 -3.501E+01 4.665E-02 3.183E+01 2.070E-01 2.070E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.77805985E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -5.19541868E-03 sigma(3 1)= 2.12666438E-05
sigma(3 3)= -5.75927615E-03 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
maximum force difference= 2.070E-01 exceeds toldff= 1.000E-06
--- !ResultsGS
iteration_state: {dtset: 1, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.8522000, 9.6282500, 0.0000000, ]
- [ -5.8522000, 9.6282500, 0.0000000, ]
- [ -5.9560504, 0.0000000, 9.4359729, ]
lattice_lengths: [ 11.26727, 11.26727, 11.15850, ]
lattice_angles: [ 73.905, 106.095, 62.584, ] # degrees, (23, 13, 12)
lattice_volume: 1.0633671E+03
convergence: {deltae: -3.501E+01, res2: 3.183E+01, residm: 4.665E-02, diffor: 2.070E-01, }
etotal : -3.50090658E+01
entropy : 0.00000000E+00
fermie : 4.76592927E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.77805985E-03, 0.00000000E+00, 2.12666438E-05, ]
- [ 0.00000000E+00, -5.19541868E-03, 0.00000000E+00, ]
- [ 2.12666438E-05, 0.00000000E+00, -5.75927615E-03, ]
pressure_GPa: 1.6410E+02
xred :
- [ 9.9995E-01, 7.4585E-01, 5.0671E-01, Li]
- [ 7.2261E-01, 4.6291E-01, 9.9665E-01, Li]
- [ 4.3332E-01, 4.3332E-01, 7.5000E-01, B]
- [ 9.8386E-01, 9.8386E-01, 7.5000E-01, B]
- [ 4.6179E-01, 8.7000E-04, 7.0233E-01, B]
- [ 1.8505E-01, 2.9079E-01, 8.8700E-03, H]
- [ 7.1681E-01, 5.3859E-01, 4.4238E-01, H]
- [ 2.0776E-01, 9.0210E-01, 7.6794E-01, H]
- [ 1.5749E-01, 9.8087E-01, 4.5243E-01, H]
- [ 9.6941E-01, 6.7323E-01, 7.7853E-01, H]
- [ 4.0633E-01, 7.1110E-02, 8.5138E-01, H]
- [ 5.0158E-01, 7.8442E-01, 7.4195E-01, H]
- [ 6.5670E-01, 3.4624E-01, 2.5723E-01, H]
- [ 7.4585E-01, 9.9995E-01, 9.9329E-01, Li]
- [ 4.6291E-01, 7.2261E-01, 5.0335E-01, Li]
- [ 8.7000E-04, 4.6179E-01, 7.9767E-01, B]
- [ 2.9079E-01, 1.8505E-01, 4.9113E-01, H]
- [ 5.3859E-01, 7.1681E-01, 5.7620E-02, H]
- [ 9.0210E-01, 2.0776E-01, 7.3206E-01, H]
- [ 9.8087E-01, 1.5749E-01, 4.7570E-02, H]
- [ 6.7323E-01, 9.6941E-01, 7.2147E-01, H]
- [ 7.1110E-02, 4.0633E-01, 6.4862E-01, H]
- [ 7.8442E-01, 5.0158E-01, 7.5805E-01, H]
- [ 3.4624E-01, 6.5670E-01, 2.4277E-01, H]
- [ 5.0000E-05, 2.5415E-01, 4.9329E-01, Li]
- [ 2.7739E-01, 5.3709E-01, 3.3500E-03, Li]
- [ 5.6668E-01, 5.6668E-01, 2.5000E-01, B]
- [ 1.6140E-02, 1.6140E-02, 2.5000E-01, B]
- [ 5.3821E-01, 9.9913E-01, 2.9767E-01, B]
- [ 8.1495E-01, 7.0921E-01, 9.9113E-01, H]
- [ 2.8319E-01, 4.6141E-01, 5.5762E-01, H]
- [ 7.9224E-01, 9.7900E-02, 2.3206E-01, H]
- [ 8.4251E-01, 1.9130E-02, 5.4757E-01, H]
- [ 3.0590E-02, 3.2677E-01, 2.2147E-01, H]
- [ 5.9367E-01, 9.2889E-01, 1.4862E-01, H]
- [ 4.9842E-01, 2.1558E-01, 2.5805E-01, H]
- [ 3.4330E-01, 6.5376E-01, 7.4277E-01, H]
- [ 2.5415E-01, 5.0000E-05, 6.7100E-03, Li]
- [ 5.3709E-01, 2.7739E-01, 4.9665E-01, Li]
- [ 9.9913E-01, 5.3821E-01, 2.0233E-01, B]
- [ 7.0921E-01, 8.1495E-01, 5.0887E-01, H]
- [ 4.6141E-01, 2.8319E-01, 9.4238E-01, H]
- [ 9.7900E-02, 7.9224E-01, 2.6794E-01, H]
- [ 1.9130E-02, 8.4251E-01, 9.5243E-01, H]
- [ 3.2677E-01, 3.0590E-02, 2.7853E-01, H]
- [ 9.2889E-01, 5.9367E-01, 3.5138E-01, H]
- [ 2.1558E-01, 4.9842E-01, 2.4195E-01, H]
- [ 6.5376E-01, 3.4330E-01, 7.5723E-01, H]
cartesian_forces: # hartree/bohr
- [ -3.53757729E-02, -6.38072212E-02, -5.14734529E-03, ]
- [ 2.75743153E-02, 8.26521869E-02, -2.46650998E-02, ]
- [ -2.64795028E-18, -2.30342535E-02, -6.52897360E-19, ]
- [ 1.22269216E-18, -9.55181487E-02, 6.46032592E-18, ]
- [ -1.82426405E-02, -3.24408171E-02, 4.27248748E-03, ]
- [ 9.68217729E-02, 2.37987720E-02, 2.04575448E-01, ]
- [ -8.01476852E-03, 1.05429226E-01, 1.73415508E-01, ]
- [ 1.60905783E-01, 1.36366090E-01, 2.47020115E-02, ]
- [ -1.90314500E-02, 8.07302102E-02, 1.98305009E-01, ]
- [ -1.17441977E-01, 2.07049008E-01, -1.75630153E-02, ]
- [ -1.89283101E-01, 2.90999272E-02, 1.51636778E-01, ]
- [ 1.42076191E-01, -1.99693941E-01, 4.35542675E-02, ]
- [ 1.70634741E-01, -1.04017737E-01, 5.09321281E-03, ]
- [ 3.53757729E-02, -6.38072212E-02, 5.14734529E-03, ]
- [ -2.75743153E-02, 8.26521869E-02, 2.46650998E-02, ]
- [ 1.82426405E-02, -3.24408171E-02, -4.27248748E-03, ]
- [ -9.68217729E-02, 2.37987720E-02, -2.04575448E-01, ]
- [ 8.01476852E-03, 1.05429226E-01, -1.73415508E-01, ]
- [ -1.60905783E-01, 1.36366090E-01, -2.47020115E-02, ]
- [ 1.90314500E-02, 8.07302102E-02, -1.98305009E-01, ]
- [ 1.17441977E-01, 2.07049008E-01, 1.75630153E-02, ]
- [ 1.89283101E-01, 2.90999272E-02, -1.51636778E-01, ]
- [ -1.42076191E-01, -1.99693941E-01, -4.35542675E-02, ]
- [ -1.70634741E-01, -1.04017737E-01, -5.09321281E-03, ]
- [ 3.53757729E-02, 6.38072212E-02, 5.14734529E-03, ]
- [ -2.75743153E-02, -8.26521869E-02, 2.46650998E-02, ]
- [ -7.81880556E-18, 2.30342535E-02, -7.63826723E-18, ]
- [ 1.67450097E-19, 9.55181487E-02, -1.42062295E-17, ]
- [ 1.82426405E-02, 3.24408171E-02, -4.27248748E-03, ]
- [ -9.68217729E-02, -2.37987720E-02, -2.04575448E-01, ]
- [ 8.01476852E-03, -1.05429226E-01, -1.73415508E-01, ]
- [ -1.60905783E-01, -1.36366090E-01, -2.47020115E-02, ]
- [ 1.90314500E-02, -8.07302102E-02, -1.98305009E-01, ]
- [ 1.17441977E-01, -2.07049008E-01, 1.75630153E-02, ]
- [ 1.89283101E-01, -2.90999272E-02, -1.51636778E-01, ]
- [ -1.42076191E-01, 1.99693941E-01, -4.35542675E-02, ]
- [ -1.70634741E-01, 1.04017737E-01, -5.09321281E-03, ]
- [ -3.53757729E-02, 6.38072212E-02, -5.14734529E-03, ]
- [ 2.75743153E-02, -8.26521869E-02, -2.46650998E-02, ]
- [ -1.82426405E-02, 3.24408171E-02, 4.27248748E-03, ]
- [ 9.68217729E-02, -2.37987720E-02, 2.04575448E-01, ]
- [ -8.01476852E-03, -1.05429226E-01, 1.73415508E-01, ]
- [ 1.60905783E-01, -1.36366090E-01, 2.47020115E-02, ]
- [ -1.90314500E-02, -8.07302102E-02, 1.98305009E-01, ]
- [ -1.17441977E-01, -2.07049008E-01, -1.75630153E-02, ]
- [ -1.89283101E-01, -2.90999272E-02, 1.51636778E-01, ]
- [ 1.42076191E-01, 1.99693941E-01, 4.35542675E-02, ]
- [ 1.70634741E-01, 1.04017737E-01, 5.09321281E-03, ]
force_length_stats: {min: 2.30342535E-02, max: 2.48918236E-01, mean: 1.70850713E-01, }
...
bonds_lgth_angles : about to open file t30o_DS1_TIM1_GEO
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.20269652
2 2.00000 1.16804618
3 2.00000 2.91318359
4 2.00000 2.88996823
5 2.00000 2.75704748
6 2.00000 2.17151486
7 2.00000 2.16017750
8 2.00000 2.21282998
9 2.00000 2.14999921
10 2.00000 2.25821995
11 2.00000 2.11817961
12 2.00000 2.11914560
13 2.00000 2.16563114
14 2.00000 1.20269652
15 2.00000 1.16804618
16 2.00000 2.75704748
17 2.00000 2.17151486
18 2.00000 2.16017750
19 2.00000 2.21282998
20 2.00000 2.14999921
21 2.00000 2.25821995
22 2.00000 2.11817961
23 2.00000 2.11914560
24 2.00000 2.16563114
25 2.00000 1.20269652
26 2.00000 1.16804618
27 2.00000 2.91318359
28 2.00000 2.88996823
29 2.00000 2.75704748
30 2.00000 2.17151486
31 2.00000 2.16017750
32 2.00000 2.21282998
33 2.00000 2.14999921
34 2.00000 2.25821995
35 2.00000 2.11817961
36 2.00000 2.11914560
37 2.00000 2.16563114
38 2.00000 1.20269652
39 2.00000 1.16804618
40 2.00000 2.75704748
41 2.00000 2.17151486
42 2.00000 2.16017750
43 2.00000 2.21282998
44 2.00000 2.14999921
45 2.00000 2.25821995
46 2.00000 2.11817961
47 2.00000 2.11914560
48 2.00000 2.16563114
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-1.53094629715115E+00 1.68089988500000E+01 4.78130185144410E+00
-4.41628132846657E+00 1.14144829400000E+01 9.40436243658456E+00
-4.46703782807397E+00 8.34422658000000E+00 7.07697970946512E+00
-4.46703782807397E+00 1.89457000900000E+01 7.07697970946512E+00
-1.48571687972159E+00 4.45460614500000E+00 6.62716687913152E+00
-6.71641795380017E-01 4.58150648000000E+00 8.36970800306080E-02
-1.59185850851115E+00 1.20873050500000E+01 4.17428571183091E+00
-8.63730592092150E+00 1.06860095450000E+01 7.24626106411553E+00
-7.51328033540735E+00 1.09604146700000E+01 4.26911723993774E+00
-2.90365935105391E+00 1.58157485800000E+01 7.34618801761318E+00
-3.10908773742083E+00 4.59691168000000E+00 8.03359864672590E+00
-6.07432787005265E+00 1.23819295000000E+01 7.00102012725020E+00
2.84799157979377E-01 9.65655705500000E+00 2.42721532088762E+00
-7.40312935899680E+00 1.68089988500000E+01 9.37265756748616E+00
-4.51779432768138E+00 1.14144829400000E+01 4.74959698234570E+00
-7.44835877642636E+00 4.45460614500000E+00 7.52679253979874E+00
-2.30638342333597E+00 4.58150648000000E+00 4.63428939294615E+00
-1.38616671020483E+00 1.20873050500000E+01 5.43700761145841E-01
-2.96769735226449E-01 1.06860095450000E+01 6.90769835481473E+00
4.53525511669136E+00 1.09604146700000E+01 4.48869233039007E-01
-6.03041630509404E+00 1.58157485800000E+01 6.80777140131708E+00
-5.82498791872712E+00 4.59691168000000E+00 6.12036077220436E+00
-2.85974778609531E+00 1.23819295000000E+01 7.15293929168006E+00
-3.26282437669536E+00 9.65655705500000E+00 2.29077115208913E+00
-4.42510414028082E+00 2.44750115000000E+00 4.65467109450941E+00
-1.53976910896540E+00 7.84201706000000E+00 3.16105093689439E-02
-1.48901260935799E+00 1.09122734200000E+01 2.35899323648838E+00
-1.48901260935799E+00 3.10799910000001E-01 2.35899323648838E+00
-4.47033355771037E+00 1.48018938550000E+01 2.80880606682198E+00
-5.28440864205195E+00 1.46749935200000E+01 9.35227586592290E+00
-4.36419192892081E+00 7.16919495000000E+00 5.26168723412259E+00
2.68125548348954E+00 8.57049045500000E+00 2.18971188183797E+00
1.55722989797538E+00 8.29608533000000E+00 5.16685570601576E+00
-3.05239108637806E+00 3.44075142000000E+00 2.08978492834032E+00
-2.84696270001114E+00 1.46595883200000E+01 1.40237429922761E+00
1.18277432620679E-01 6.87457050000000E+00 2.43495281870331E+00
-6.24084959541134E+00 9.59994294500000E+00 7.00875762506589E+00
1.44707892156483E+00 2.44750115000000E+00 6.33153784673438E-02
-1.43825610975059E+00 7.84201706000000E+00 4.68637596360781E+00
1.49230833899439E+00 1.48018938550000E+01 1.90918040615477E+00
-3.64966701409600E+00 1.46749935200000E+01 4.80168355300736E+00
-4.56988372722714E+00 7.16919495000000E+00 8.89227218480766E+00
-5.65928070220552E+00 8.57049045500000E+00 2.52827459113878E+00
-1.04913055541233E+01 8.29608533000000E+00 8.98710371291450E+00
7.43658676620739E-02 3.44075142000000E+00 2.62820154463643E+00
-1.31062518704845E-01 1.46595883200000E+01 3.31561217374914E+00
-3.09630265133666E+00 6.87457050000000E+00 2.28303365427345E+00
-2.69322606073661E+00 9.59994294500000E+00 7.14520179386437E+00
Reduced coordinates (xred)
9.99950000000000E-01 7.45850000000000E-01 5.06710000000000E-01
7.22610000000000E-01 4.62910000000000E-01 9.96650000000000E-01
4.33320000000000E-01 4.33320000000000E-01 7.50000000000000E-01
9.83860000000000E-01 9.83860000000000E-01 7.50000000000000E-01
4.61790000000000E-01 8.69999999999930E-04 7.02330000000000E-01
1.85050000000000E-01 2.90790000000000E-01 8.87000000000004E-03
7.16810000000000E-01 5.38590000000000E-01 4.42380000000000E-01
2.07760000000000E-01 9.02100000000000E-01 7.67940000000000E-01
1.57490000000000E-01 9.80870000000000E-01 4.52430000000000E-01
9.69410000000000E-01 6.73230000000000E-01 7.78530000000000E-01
4.06330000000000E-01 7.11100000000001E-02 8.51380000000000E-01
5.01580000000000E-01 7.84420000000000E-01 7.41950000000000E-01
6.56700000000000E-01 3.46240000000000E-01 2.57230000000000E-01
7.45850000000000E-01 9.99950000000000E-01 9.93290000000000E-01
4.62910000000000E-01 7.22610000000000E-01 5.03350000000000E-01
8.69999999999912E-04 4.61790000000000E-01 7.97670000000000E-01
2.90790000000000E-01 1.85050000000000E-01 4.91130000000000E-01
5.38590000000000E-01 7.16810000000000E-01 5.76200000000000E-02
9.02100000000000E-01 2.07760000000000E-01 7.32060000000000E-01
9.80870000000000E-01 1.57490000000000E-01 4.75699999999999E-02
6.73230000000000E-01 9.69410000000000E-01 7.21470000000000E-01
7.11100000000001E-02 4.06330000000000E-01 6.48620000000000E-01
7.84420000000000E-01 5.01580000000000E-01 7.58050000000000E-01
3.46240000000000E-01 6.56700000000000E-01 2.42770000000000E-01
5.00000000000228E-05 2.54150000000000E-01 4.93290000000000E-01
2.77390000000000E-01 5.37090000000000E-01 3.34999999999996E-03
5.66680000000000E-01 5.66680000000000E-01 2.50000000000000E-01
1.61400000000001E-02 1.61399999999999E-02 2.50000000000000E-01
5.38210000000000E-01 9.99130000000000E-01 2.97670000000000E-01
8.14950000000000E-01 7.09210000000000E-01 9.91130000000000E-01
2.83190000000000E-01 4.61410000000000E-01 5.57620000000000E-01
7.92240000000000E-01 9.78999999999999E-02 2.32060000000000E-01
8.42510000000000E-01 1.91299999999999E-02 5.47570000000000E-01
3.05900000000000E-02 3.26770000000000E-01 2.21470000000000E-01
5.93670000000000E-01 9.28890000000000E-01 1.48620000000000E-01
4.98420000000000E-01 2.15580000000000E-01 2.58050000000000E-01
3.43300000000000E-01 6.53760000000000E-01 7.42770000000000E-01
2.54150000000000E-01 5.00000000000305E-05 6.70999999999955E-03
5.37090000000000E-01 2.77390000000000E-01 4.96650000000000E-01
9.99130000000000E-01 5.38210000000000E-01 2.02330000000000E-01
7.09210000000000E-01 8.14950000000000E-01 5.08870000000000E-01
4.61410000000000E-01 2.83190000000000E-01 9.42380000000000E-01
9.78999999999999E-02 7.92240000000000E-01 2.67940000000000E-01
1.91299999999999E-02 8.42510000000000E-01 9.52430000000000E-01
3.26770000000000E-01 3.05900000000001E-02 2.78530000000000E-01
9.28890000000000E-01 5.93670000000000E-01 3.51380000000000E-01
2.15580000000000E-01 4.98420000000000E-01 2.41950000000000E-01
6.53760000000000E-01 3.43300000000000E-01 7.57230000000000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.07049E-01 1.08357E-01 (free atoms)
-3.53757728688206E-02 -6.38072212328947E-02 -5.14734528853639E-03
2.75743152849564E-02 8.26521869464455E-02 -2.46650997840464E-02
-2.64795028303171E-18 -2.30342534789237E-02 -6.52897360077064E-19
1.22269215925155E-18 -9.55181486841902E-02 6.46032591972248E-18
-1.82426405325568E-02 -3.24408171150826E-02 4.27248748030098E-03
9.68217729337283E-02 2.37987720275387E-02 2.04575447789147E-01
-8.01476851639998E-03 1.05429225986136E-01 1.73415507922169E-01
1.60905782946311E-01 1.36366089946113E-01 2.47020114613365E-02
-1.90314500343731E-02 8.07302102344924E-02 1.98305009467989E-01
-1.17441977032598E-01 2.07049007983205E-01 -1.75630153126838E-02
-1.89283100520596E-01 2.90999272164529E-02 1.51636777956232E-01
1.42076190684925E-01 -1.99693940946392E-01 4.35542674611775E-02
1.70634740900492E-01 -1.04017737013581E-01 5.09321281205795E-03
3.53757728688206E-02 -6.38072212328947E-02 5.14734528853640E-03
-2.75743152849564E-02 8.26521869464456E-02 2.46650997840463E-02
1.82426405325568E-02 -3.24408171150826E-02 -4.27248748030098E-03
-9.68217729337283E-02 2.37987720275387E-02 -2.04575447789147E-01
8.01476851639999E-03 1.05429225986136E-01 -1.73415507922169E-01
-1.60905782946311E-01 1.36366089946113E-01 -2.47020114613365E-02
1.90314500343731E-02 8.07302102344924E-02 -1.98305009467989E-01
1.17441977032598E-01 2.07049007983205E-01 1.75630153126838E-02
1.89283100520596E-01 2.90999272164528E-02 -1.51636777956232E-01
-1.42076190684925E-01 -1.99693940946392E-01 -4.35542674611774E-02
-1.70634740900492E-01 -1.04017737013581E-01 -5.09321281205790E-03
3.53757728688206E-02 6.38072212328946E-02 5.14734528853638E-03
-2.75743152849564E-02 -8.26521869464456E-02 2.46650997840464E-02
-7.81880555745016E-18 2.30342534789237E-02 -7.63826723275026E-18
1.67450096550417E-19 9.55181486841902E-02 -1.42062295235329E-17
1.82426405325568E-02 3.24408171150826E-02 -4.27248748030098E-03
-9.68217729337283E-02 -2.37987720275387E-02 -2.04575447789147E-01
8.01476851639997E-03 -1.05429225986136E-01 -1.73415507922169E-01
-1.60905782946311E-01 -1.36366089946113E-01 -2.47020114613365E-02
1.90314500343731E-02 -8.07302102344924E-02 -1.98305009467989E-01
1.17441977032598E-01 -2.07049007983205E-01 1.75630153126838E-02
1.89283100520596E-01 -2.90999272164529E-02 -1.51636777956232E-01
-1.42076190684925E-01 1.99693940946392E-01 -4.35542674611775E-02
-1.70634740900492E-01 1.04017737013581E-01 -5.09321281205797E-03
-3.53757728688206E-02 6.38072212328946E-02 -5.14734528853641E-03
2.75743152849564E-02 -8.26521869464456E-02 -2.46650997840463E-02
-1.82426405325568E-02 3.24408171150826E-02 4.27248748030096E-03
9.68217729337283E-02 -2.37987720275387E-02 2.04575447789147E-01
-8.01476851639998E-03 -1.05429225986136E-01 1.73415507922169E-01
1.60905782946311E-01 -1.36366089946113E-01 2.47020114613365E-02
-1.90314500343731E-02 -8.07302102344924E-02 1.98305009467989E-01
-1.17441977032598E-01 -2.07049007983205E-01 -1.75630153126837E-02
-1.89283100520596E-01 -2.90999272164528E-02 1.51636777956232E-01
1.42076190684925E-01 1.99693940946392E-01 4.35542674611774E-02
1.70634740900492E-01 1.04017737013581E-01 5.09321281205793E-03
Gradient of E wrt nuclear positions in reduced coordinates (gred)
8.21377975818530E-01 4.07325779852706E-01 -1.62129676583723E-01
-9.57166326877736E-01 -6.34425511056493E-01 3.96973226886357E-01
2.21779551058447E-01 2.21779551058447E-01 1.45284641202563E-17
9.19672615068555E-01 9.19672615068555E-01 4.64225339290809E-17
4.19107878312923E-01 2.05588716463665E-01 -1.48969163399894E-01
-7.95760906336914E-01 3.37479852788615E-01 -1.35369302770984E+00
-9.68194916789336E-01 -1.06200297341269E+00 -1.68408040669039E+00
-2.25461962848206E+00 -3.71313982565258E-01 7.25275447042906E-01
-6.65914794799093E-01 -8.88666498581410E-01 -1.98455298068919E+00
-1.30622567312412E+00 -2.68081354910446E+00 -5.33766201338030E-01
8.27541186644821E-01 -1.38790393508845E+00 -2.55822022806074E+00
1.09124490379078E+00 2.75416147004341E+00 4.35236068233121E-01
2.92014570315011E-03 2.00009740709887E+00 9.68249704878905E-01
4.07325779852706E-01 8.21377975818530E-01 1.62129676583722E-01
-6.34425511056493E-01 -9.57166326877736E-01 -3.96973226886356E-01
2.05588716463666E-01 4.19107878312923E-01 1.48969163399894E-01
3.37479852788615E-01 -7.95760906336914E-01 1.35369302770985E+00
-1.06200297341269E+00 -9.68194916789336E-01 1.68408040669039E+00
-3.71313982565258E-01 -2.25461962848206E+00 -7.25275447042905E-01
-8.88666498581410E-01 -6.65914794799093E-01 1.98455298068919E+00
-2.68081354910446E+00 -1.30622567312412E+00 5.33766201338030E-01
-1.38790393508845E+00 8.27541186644821E-01 2.55822022806074E+00
2.75416147004341E+00 1.09124490379078E+00 -4.35236068233121E-01
2.00009740709887E+00 2.92014570314991E-03 -9.68249704878905E-01
-8.21377975818530E-01 -4.07325779852706E-01 1.62129676583723E-01
9.57166326877736E-01 6.34425511056493E-01 -3.96973226886356E-01
-2.21779551058447E-01 -2.21779551058447E-01 1.36621496591422E-18
-9.19672615068555E-01 -9.19672615068555E-01 3.49473603091999E-17
-4.19107878312923E-01 -2.05588716463665E-01 1.48969163399894E-01
7.95760906336914E-01 -3.37479852788615E-01 1.35369302770984E+00
9.68194916789336E-01 1.06200297341269E+00 1.68408040669039E+00
2.25461962848206E+00 3.71313982565258E-01 -7.25275447042906E-01
6.65914794799093E-01 8.88666498581410E-01 1.98455298068919E+00
1.30622567312412E+00 2.68081354910446E+00 5.33766201338030E-01
-8.27541186644821E-01 1.38790393508845E+00 2.55822022806074E+00
-1.09124490379078E+00 -2.75416147004341E+00 -4.35236068233121E-01
-2.92014570314989E-03 -2.00009740709887E+00 -9.68249704878905E-01
-4.07325779852706E-01 -8.21377975818530E-01 -1.62129676583722E-01
6.34425511056493E-01 9.57166326877736E-01 3.96973226886356E-01
-2.05588716463665E-01 -4.19107878312923E-01 -1.48969163399894E-01
-3.37479852788615E-01 7.95760906336914E-01 -1.35369302770984E+00
1.06200297341269E+00 9.68194916789336E-01 -1.68408040669039E+00
3.71313982565258E-01 2.25461962848206E+00 7.25275447042905E-01
8.88666498581410E-01 6.65914794799093E-01 -1.98455298068919E+00
2.68081354910446E+00 1.30622567312412E+00 -5.33766201338030E-01
1.38790393508845E+00 -8.27541186644821E-01 -2.55822022806074E+00
-2.75416147004341E+00 -1.09124490379078E+00 4.35236068233121E-01
-2.00009740709887E+00 -2.92014570314975E-03 9.68249704878905E-01
Scale of Primitive Cell (acell) [bohr]
1.00000000000000E+00 1.00000000000000E+00 1.00000000000000E+00
Real space primitive translations (rprimd) [bohr]
5.85220000000000E+00 9.62825000000000E+00 0.00000000000000E+00
-5.85220000000000E+00 9.62825000000000E+00 0.00000000000000E+00
-5.95605043743197E+00 1.04796397060235E-15 9.43597294595351E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 1.06336705463613E+03
Angles (23,13,12)= [degrees]
7.39045661570976E+01 1.06095433842902E+02 6.25837689800790E+01
Lengths [Bohr]
1.12672730907926E+01 1.12672730907926E+01 1.11585000000000E+01
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-5.77805984722351E-03 0.00000000000000E+00 2.12666438092275E-05
0.00000000000000E+00 -5.19541867921189E-03 0.00000000000000E+00
2.12666438092275E-05 0.00000000000000E+00 -5.75927614710179E-03
Total energy (etotal) [Ha]= -3.50090657578155E+01
fconv : WARNING -
ntime= 1 was not enough Broyd/MD steps to converge gradients:
max grad (force/stress) = 2.0705E-01 > tolmxf= 5.0000E-05 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 15.426E-03; max= 46.646E-03
reduced coordinates (array xred) for 48 atoms
0.999950000000 0.745850000000 0.506710000000
0.722610000000 0.462910000000 0.996650000000
0.433320000000 0.433320000000 0.750000000000
0.983860000000 0.983860000000 0.750000000000
0.461790000000 0.000870000000 0.702330000000
0.185050000000 0.290790000000 0.008870000000
0.716810000000 0.538590000000 0.442380000000
0.207760000000 0.902100000000 0.767940000000
0.157490000000 0.980870000000 0.452430000000
0.969410000000 0.673230000000 0.778530000000
0.406330000000 0.071110000000 0.851380000000
0.501580000000 0.784420000000 0.741950000000
0.656700000000 0.346240000000 0.257230000000
0.745850000000 0.999950000000 0.993290000000
0.462910000000 0.722610000000 0.503350000000
0.000870000000 0.461790000000 0.797670000000
0.290790000000 0.185050000000 0.491130000000
0.538590000000 0.716810000000 0.057620000000
0.902100000000 0.207760000000 0.732060000000
0.980870000000 0.157490000000 0.047570000000
0.673230000000 0.969410000000 0.721470000000
0.071110000000 0.406330000000 0.648620000000
0.784420000000 0.501580000000 0.758050000000
0.346240000000 0.656700000000 0.242770000000
0.000050000000 0.254150000000 0.493290000000
0.277390000000 0.537090000000 0.003350000000
0.566680000000 0.566680000000 0.250000000000
0.016140000000 0.016140000000 0.250000000000
0.538210000000 0.999130000000 0.297670000000
0.814950000000 0.709210000000 0.991130000000
0.283190000000 0.461410000000 0.557620000000
0.792240000000 0.097900000000 0.232060000000
0.842510000000 0.019130000000 0.547570000000
0.030590000000 0.326770000000 0.221470000000
0.593670000000 0.928890000000 0.148620000000
0.498420000000 0.215580000000 0.258050000000
0.343300000000 0.653760000000 0.742770000000
0.254150000000 0.000050000000 0.006710000000
0.537090000000 0.277390000000 0.496650000000
0.999130000000 0.538210000000 0.202330000000
0.709210000000 0.814950000000 0.508870000000
0.461410000000 0.283190000000 0.942380000000
0.097900000000 0.792240000000 0.267940000000
0.019130000000 0.842510000000 0.952430000000
0.326770000000 0.030590000000 0.278530000000
0.928890000000 0.593670000000 0.351380000000
0.215580000000 0.498420000000 0.241950000000
0.653760000000 0.343300000000 0.757230000000
rms dE/dt= 1.2260E+00; max dE/dt= 2.7542E+00; dE/dt below (all hartree)
1 0.821377975819 0.407325779853 -0.162129676584
2 -0.957166326878 -0.634425511056 0.396973226886
3 0.221779551058 0.221779551058 0.000000000000
4 0.919672615069 0.919672615069 0.000000000000
5 0.419107878313 0.205588716464 -0.148969163400
6 -0.795760906337 0.337479852789 -1.353693027710
7 -0.968194916789 -1.062002973413 -1.684080406690
8 -2.254619628482 -0.371313982565 0.725275447043
9 -0.665914794799 -0.888666498581 -1.984552980689
10 -1.306225673124 -2.680813549104 -0.533766201338
11 0.827541186645 -1.387903935088 -2.558220228061
12 1.091244903791 2.754161470043 0.435236068233
13 0.002920145703 2.000097407099 0.968249704879
14 0.407325779853 0.821377975819 0.162129676584
15 -0.634425511056 -0.957166326878 -0.396973226886
16 0.205588716464 0.419107878313 0.148969163400
17 0.337479852789 -0.795760906337 1.353693027710
18 -1.062002973413 -0.968194916789 1.684080406690
19 -0.371313982565 -2.254619628482 -0.725275447043
20 -0.888666498581 -0.665914794799 1.984552980689
21 -2.680813549104 -1.306225673124 0.533766201338
22 -1.387903935088 0.827541186645 2.558220228061
23 2.754161470043 1.091244903791 -0.435236068233
24 2.000097407099 0.002920145703 -0.968249704879
25 -0.821377975819 -0.407325779853 0.162129676584
26 0.957166326878 0.634425511056 -0.396973226886
27 -0.221779551058 -0.221779551058 0.000000000000
28 -0.919672615069 -0.919672615069 0.000000000000
29 -0.419107878313 -0.205588716464 0.148969163400
30 0.795760906337 -0.337479852789 1.353693027710
31 0.968194916789 1.062002973413 1.684080406690
32 2.254619628482 0.371313982565 -0.725275447043
33 0.665914794799 0.888666498581 1.984552980689
34 1.306225673124 2.680813549104 0.533766201338
35 -0.827541186645 1.387903935088 2.558220228061
36 -1.091244903791 -2.754161470043 -0.435236068233
37 -0.002920145703 -2.000097407099 -0.968249704879
38 -0.407325779853 -0.821377975819 -0.162129676584
39 0.634425511056 0.957166326878 0.396973226886
40 -0.205588716464 -0.419107878313 -0.148969163400
41 -0.337479852789 0.795760906337 -1.353693027710
42 1.062002973413 0.968194916789 -1.684080406690
43 0.371313982565 2.254619628482 0.725275447043
44 0.888666498581 0.665914794799 -1.984552980689
45 2.680813549104 1.306225673124 -0.533766201338
46 1.387903935088 -0.827541186645 -2.558220228061
47 -2.754161470043 -1.091244903791 0.435236068233
48 -2.000097407099 -0.002920145703 0.968249704879
cartesian coordinates (angstrom) at end:
1 -0.81014188802764 8.89493909063552 2.53015596717339
2 -2.33699542574608 6.04028421968738 4.97657426276047
3 -2.36385460852612 4.41557452944688 3.74497636790282
4 -2.36385460852612 10.02563268840951 3.74497636790282
5 -0.78620751116612 2.35727604517896 3.50694566995892
6 -0.35541753045157 2.42442881022340 0.04429058717773
7 -0.84237524200417 6.39632634573481 2.20893686084380
8 -4.57066543697112 5.65479270198920 3.83455620262306
9 -3.97585671524500 5.80000164005949 2.25911954417370
10 -1.53655035008696 8.36933368532566 3.88743526893785
11 -1.64525837014975 2.43258089095717 4.25119730680681
12 -3.21439586633490 6.55223488976818 3.70478028822067
13 0.15070922342831 5.11002990695497 1.28442702815419
14 -3.91756732902460 8.89493909063552 4.95979676863227
15 -2.39071379130617 6.04028421968737 2.51337847304518
16 -3.94150170588613 2.35727604517896 3.98300706584673
17 -1.22048554189918 2.42442881022340 2.45236032475749
18 -0.73352783034658 6.39632634573481 0.28771405109141
19 -0.15704378008113 5.65479270198920 3.65539653318259
20 2.39995364289425 5.80000164005949 0.23753136776152
21 -3.19115886696529 8.36933368532566 3.60251746686780
22 -3.08245084690249 2.43258089095717 3.23875542899884
23 -1.51331335071735 6.55223488976818 3.78517244758498
24 -1.72661229577906 5.11002990695497 1.21222388378103
25 -2.34166425667385 1.29516182657781 2.46314585669705
26 -0.81481071895542 4.14981669752596 0.01672756110997
27 -0.78795153617538 5.77452638776645 1.24832545596761
28 -0.78795153617537 0.16446822880382 1.24832545596761
29 -2.36559863353538 7.83282487203437 1.48635615391151
30 -2.79638861424992 7.76567210698994 4.94901123669270
31 -2.30943090269732 3.79377457147852 2.78436496302663
32 1.41885929226962 4.53530821522414 1.15874562124738
33 0.82405057054350 4.39009927715385 2.73418227969673
34 -1.61525579461454 1.82076723188768 1.10586655493259
35 -1.50654777455174 7.75752002625617 0.74210451706362
36 0.06258972163340 3.63786602744516 1.28852153564977
37 -3.30251536812981 5.08007101025836 3.70887479571624
38 0.76576118432311 1.29516182657781 0.03350505523817
39 -0.76109235339533 4.14981669752596 2.47992335082525
40 0.78969556118463 7.83282487203437 1.01029475802370
41 -1.93132060280232 7.76567210698994 2.54094149911295
42 -2.41827831435492 3.79377457147852 4.70558777277902
43 -2.99476236462037 4.53530821522414 1.33790529068784
44 -5.55175978759575 4.39009927715385 4.75577045610892
45 0.03935272226379 1.82076723188768 1.39078435700263
46 -0.06935529779900 7.75752002625617 1.75454639487159
47 -1.63849279398415 3.63786602744516 1.20812937628545
48 -1.42519384892244 5.08007101025836 3.78107794008941
cartesian forces (hartree/bohr) at end:
1 -0.03537577286882 -0.06380722123289 -0.00514734528854
2 0.02757431528496 0.08265218694645 -0.02466509978405
3 -0.00000000000000 -0.02303425347892 -0.00000000000000
4 0.00000000000000 -0.09551814868419 0.00000000000000
5 -0.01824264053256 -0.03244081711508 0.00427248748030
6 0.09682177293373 0.02379877202754 0.20457544778915
7 -0.00801476851640 0.10542922598614 0.17341550792217
8 0.16090578294631 0.13636608994611 0.02470201146134
9 -0.01903145003437 0.08073021023449 0.19830500946799
10 -0.11744197703260 0.20704900798320 -0.01756301531268
11 -0.18928310052060 0.02909992721645 0.15163677795623
12 0.14207619068492 -0.19969394094639 0.04355426746118
13 0.17063474090049 -0.10401773701358 0.00509321281206
14 0.03537577286882 -0.06380722123289 0.00514734528854
15 -0.02757431528496 0.08265218694645 0.02466509978405
16 0.01824264053256 -0.03244081711508 -0.00427248748030
17 -0.09682177293373 0.02379877202754 -0.20457544778915
18 0.00801476851640 0.10542922598614 -0.17341550792217
19 -0.16090578294631 0.13636608994611 -0.02470201146134
20 0.01903145003437 0.08073021023449 -0.19830500946799
21 0.11744197703260 0.20704900798320 0.01756301531268
22 0.18928310052060 0.02909992721645 -0.15163677795623
23 -0.14207619068492 -0.19969394094639 -0.04355426746118
24 -0.17063474090049 -0.10401773701358 -0.00509321281206
25 0.03537577286882 0.06380722123289 0.00514734528854
26 -0.02757431528496 -0.08265218694645 0.02466509978405
27 -0.00000000000000 0.02303425347892 -0.00000000000000
28 0.00000000000000 0.09551814868419 -0.00000000000000
29 0.01824264053256 0.03244081711508 -0.00427248748030
30 -0.09682177293373 -0.02379877202754 -0.20457544778915
31 0.00801476851640 -0.10542922598614 -0.17341550792217
32 -0.16090578294631 -0.13636608994611 -0.02470201146134
33 0.01903145003437 -0.08073021023449 -0.19830500946799
34 0.11744197703260 -0.20704900798320 0.01756301531268
35 0.18928310052060 -0.02909992721645 -0.15163677795623
36 -0.14207619068492 0.19969394094639 -0.04355426746118
37 -0.17063474090049 0.10401773701358 -0.00509321281206
38 -0.03537577286882 0.06380722123289 -0.00514734528854
39 0.02757431528496 -0.08265218694645 -0.02466509978405
40 -0.01824264053256 0.03244081711508 0.00427248748030
41 0.09682177293373 -0.02379877202754 0.20457544778915
42 -0.00801476851640 -0.10542922598614 0.17341550792217
43 0.16090578294631 -0.13636608994611 0.02470201146134
44 -0.01903145003437 -0.08073021023449 0.19830500946799
45 -0.11744197703260 -0.20704900798320 -0.01756301531268
46 -0.18928310052060 -0.02909992721645 0.15163677795623
47 0.14207619068492 0.19969394094639 0.04355426746118
48 0.17063474090049 0.10401773701358 0.00509321281206
frms,max,avg= 1.0835725E-01 2.0704901E-01 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -1.81909522793428 -3.28109896235817 -0.26468711469932
2 1.41792818306535 4.25014598013569 -1.26833031973776
3 -0.00000000000000 -1.18446883797893 -0.00000000000000
4 0.00000000000000 -4.91174027764274 0.00000000000000
5 -0.93807421425817 -1.66817374769918 0.21970012120003
6 4.97877532618140 1.22378195909744 10.51969160379117
7 -0.41213593312137 5.42138832096641 8.91738320688550
8 8.27410733865959 7.01222569448560 1.27022839433990
9 -0.97863642630720 4.15131397219965 10.19725272819765
10 -6.03910876439005 10.64688717239978 -0.90312648325483
11 -9.73332755619031 1.49637829621358 7.79747597833071
12 7.30585085551076 -10.26867445044973 2.23965029367972
13 8.77439042937399 -5.34880664582456 0.26190351107309
14 1.81909522793428 -3.28109896235817 0.26468711469932
15 -1.41792818306535 4.25014598013569 1.26833031973776
16 0.93807421425817 -1.66817374769918 -0.21970012120003
17 -4.97877532618140 1.22378195909744 -10.51969160379117
18 0.41213593312137 5.42138832096641 -8.91738320688550
19 -8.27410733865959 7.01222569448560 -1.27022839433990
20 0.97863642630720 4.15131397219965 -10.19725272819765
21 6.03910876439005 10.64688717239978 0.90312648325483
22 9.73332755619031 1.49637829621357 -7.79747597833071
23 -7.30585085551076 -10.26867445044973 -2.23965029367972
24 -8.77439042937399 -5.34880664582456 -0.26190351107309
25 1.81909522793428 3.28109896235816 0.26468711469932
26 -1.41792818306535 -4.25014598013569 1.26833031973776
27 -0.00000000000000 1.18446883797893 -0.00000000000000
28 0.00000000000000 4.91174027764274 -0.00000000000000
29 0.93807421425817 1.66817374769918 -0.21970012120003
30 -4.97877532618140 -1.22378195909744 -10.51969160379117
31 0.41213593312137 -5.42138832096641 -8.91738320688550
32 -8.27410733865959 -7.01222569448560 -1.27022839433990
33 0.97863642630720 -4.15131397219965 -10.19725272819765
34 6.03910876439006 -10.64688717239978 0.90312648325483
35 9.73332755619031 -1.49637829621358 -7.79747597833071
36 -7.30585085551076 10.26867445044973 -2.23965029367972
37 -8.77439042937399 5.34880664582456 -0.26190351107309
38 -1.81909522793428 3.28109896235816 -0.26468711469932
39 1.41792818306535 -4.25014598013569 -1.26833031973776
40 -0.93807421425817 1.66817374769918 0.21970012120002
41 4.97877532618140 -1.22378195909744 10.51969160379117
42 -0.41213593312137 -5.42138832096641 8.91738320688550
43 8.27410733865959 -7.01222569448560 1.27022839433990
44 -0.97863642630720 -4.15131397219965 10.19725272819765
45 -6.03910876439005 -10.64688717239978 -0.90312648325483
46 -9.73332755619031 -1.49637829621358 7.79747597833071
47 7.30585085551076 10.26867445044973 2.23965029367972
48 8.77439042937399 5.34880664582456 0.26190351107309
frms,max,avg= 5.5719533E+00 1.0646887E+01 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 1.000000000000 1.000000000000 1.000000000000 bohr
= 0.529177208590 0.529177208590 0.529177208590 angstroms
prteigrs : about to open file t30o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.47659 Average Vxc (hartree)= -0.43386
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 38, wtk= 0.06250, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.23008 -0.13834 -0.12516 -0.10930 -0.10723 -0.06312 -0.06034 -0.01279
-0.00495 0.00079 0.00634 0.02623 0.02743 0.03865 0.09497 0.12531
0.16297 0.18938 0.20261 0.22127 0.22730 0.23331 0.25160 0.26141
0.28751 0.29792 0.30289 0.30956 0.33276 0.34508 0.39405 0.47659
0.51106 0.52037 0.53833 0.55920 0.58185 0.59130
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, itime: 1, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 3.29319558845453E+01
hartree : 1.61236406044755E+00
xc : -2.23363011892329E+01
Ewald energy : -4.52325986434934E+01
psp_core : -2.21051456216969E+00
local_psp : -6.68160125377502E+00
non_local_psp : 6.90762994586281E+00
total_energy : -3.50090657578155E+01
total_energy_eV : -9.52645126915898E+02
band_energy : 7.35809006272447E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.77805985E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -5.19541868E-03 sigma(3 1)= 2.12666438E-05
sigma(3 3)= -5.75927615E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 1.6410E+02 GPa]
- sigma(1 1)= -1.69996361E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -1.52854469E+02 sigma(3 1)= 6.25686157E-01
- sigma(3 3)= -1.69443726E+02 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 6.94100000E+00 1.08110000E+01 1.00794000E+00
chkdilatmx 0
dilatmx 1.40000000E+00
ecut 2.00000000E+00 Hartree
ecutsm 5.00000000E-01 Hartree
etotal1 -3.5009065758E+01
fcart1 -3.5375772869E-02 -6.3807221233E-02 -5.1473452885E-03
2.7574315285E-02 8.2652186946E-02 -2.4665099784E-02
-2.6479502830E-18 -2.3034253479E-02 -6.5289736008E-19
1.2226921593E-18 -9.5518148684E-02 6.4603259197E-18
-1.8242640533E-02 -3.2440817115E-02 4.2724874803E-03
9.6821772934E-02 2.3798772028E-02 2.0457544779E-01
-8.0147685164E-03 1.0542922599E-01 1.7341550792E-01
1.6090578295E-01 1.3636608995E-01 2.4702011461E-02
-1.9031450034E-02 8.0730210234E-02 1.9830500947E-01
-1.1744197703E-01 2.0704900798E-01 -1.7563015313E-02
-1.8928310052E-01 2.9099927216E-02 1.5163677796E-01
1.4207619068E-01 -1.9969394095E-01 4.3554267461E-02
1.7063474090E-01 -1.0401773701E-01 5.0932128121E-03
3.5375772869E-02 -6.3807221233E-02 5.1473452885E-03
-2.7574315285E-02 8.2652186946E-02 2.4665099784E-02
1.8242640533E-02 -3.2440817115E-02 -4.2724874803E-03
-9.6821772934E-02 2.3798772028E-02 -2.0457544779E-01
8.0147685164E-03 1.0542922599E-01 -1.7341550792E-01
-1.6090578295E-01 1.3636608995E-01 -2.4702011461E-02
1.9031450034E-02 8.0730210234E-02 -1.9830500947E-01
1.1744197703E-01 2.0704900798E-01 1.7563015313E-02
1.8928310052E-01 2.9099927216E-02 -1.5163677796E-01
-1.4207619068E-01 -1.9969394095E-01 -4.3554267461E-02
-1.7063474090E-01 -1.0401773701E-01 -5.0932128121E-03
3.5375772869E-02 6.3807221233E-02 5.1473452885E-03
-2.7574315285E-02 -8.2652186946E-02 2.4665099784E-02
-7.8188055575E-18 2.3034253479E-02 -7.6382672328E-18
1.6745009655E-19 9.5518148684E-02 -1.4206229524E-17
1.8242640533E-02 3.2440817115E-02 -4.2724874803E-03
-9.6821772934E-02 -2.3798772028E-02 -2.0457544779E-01
8.0147685164E-03 -1.0542922599E-01 -1.7341550792E-01
-1.6090578295E-01 -1.3636608995E-01 -2.4702011461E-02
1.9031450034E-02 -8.0730210234E-02 -1.9830500947E-01
1.1744197703E-01 -2.0704900798E-01 1.7563015313E-02
1.8928310052E-01 -2.9099927216E-02 -1.5163677796E-01
-1.4207619068E-01 1.9969394095E-01 -4.3554267461E-02
-1.7063474090E-01 1.0401773701E-01 -5.0932128121E-03
-3.5375772869E-02 6.3807221233E-02 -5.1473452885E-03
2.7574315285E-02 -8.2652186946E-02 -2.4665099784E-02
-1.8242640533E-02 3.2440817115E-02 4.2724874803E-03
9.6821772934E-02 -2.3798772028E-02 2.0457544779E-01
-8.0147685164E-03 -1.0542922599E-01 1.7341550792E-01
1.6090578295E-01 -1.3636608995E-01 2.4702011461E-02
-1.9031450034E-02 -8.0730210234E-02 1.9830500947E-01
-1.1744197703E-01 -2.0704900798E-01 -1.7563015313E-02
-1.8928310052E-01 -2.9099927216E-02 1.5163677796E-01
1.4207619068E-01 1.9969394095E-01 4.3554267461E-02
1.7063474090E-01 1.0401773701E-01 5.0932128121E-03
- fftalg 512
intxc 1
ionmov 2
jdtset 1
kpt 1.25000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 1.25000000E-01 1.25000000E-01
-3.75000000E-01 1.25000000E-01 1.25000000E-01
-1.25000000E-01 1.25000000E-01 1.25000000E-01
1.25000000E-01 3.75000000E-01 1.25000000E-01
3.75000000E-01 3.75000000E-01 1.25000000E-01
-3.75000000E-01 3.75000000E-01 1.25000000E-01
1.25000000E-01 -3.75000000E-01 1.25000000E-01
3.75000000E-01 -3.75000000E-01 1.25000000E-01
1.25000000E-01 -1.25000000E-01 1.25000000E-01
1.25000000E-01 1.25000000E-01 3.75000000E-01
3.75000000E-01 1.25000000E-01 3.75000000E-01
-3.75000000E-01 1.25000000E-01 3.75000000E-01
-1.25000000E-01 1.25000000E-01 3.75000000E-01
1.25000000E-01 3.75000000E-01 3.75000000E-01
3.75000000E-01 3.75000000E-01 3.75000000E-01
-3.75000000E-01 3.75000000E-01 3.75000000E-01
1.25000000E-01 -3.75000000E-01 3.75000000E-01
3.75000000E-01 -3.75000000E-01 3.75000000E-01
1.25000000E-01 -1.25000000E-01 3.75000000E-01
kptrlatt 4 0 0 0 4 0 0 0 4
kptrlen 4.41961280E+01
P mkmem 20
natom 48
nband 38
ndtset 1
ngfft 24 24 20
nkpt 20
nline 1
nstep 1
nsym 4
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 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
optcell 3
optforces 1
prtgeo 4
rprim 5.8522000000E+00 9.6282500000E+00 0.0000000000E+00
-5.8522000000E+00 9.6282500000E+00 0.0000000000E+00
-5.9560504374E+00 1.0479639706E-15 9.4359729460E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 15
strten1 -5.7780598472E-03 -5.1954186792E-03 -5.7592761471E-03
0.0000000000E+00 2.1266643809E-05 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 0 0 -1
-1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 1
timopt -1
tnons 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
toldff 1.00000000E-06
typat 1 1 2 2 2 3 3 3 3 3 3 3 3 1 1 2 3 3 3 3
3 3 3 3 1 1 2 2 2 3 3 3 3 3 3 3 3 1 1 2
3 3 3 3 3 3 3 3
wtk 0.06250 0.06250 0.06250 0.03125 0.06250 0.06250
0.03125 0.06250 0.03125 0.03125 0.06250 0.06250
0.06250 0.03125 0.06250 0.06250 0.03125 0.06250
0.03125 0.03125
xangst -8.1014188803E-01 8.8949390906E+00 2.5301559672E+00
-2.3369954257E+00 6.0402842197E+00 4.9765742628E+00
-2.3638546085E+00 4.4155745294E+00 3.7449763679E+00
-2.3638546085E+00 1.0025632688E+01 3.7449763679E+00
-7.8620751117E-01 2.3572760452E+00 3.5069456700E+00
-3.5541753045E-01 2.4244288102E+00 4.4290587178E-02
-8.4237524200E-01 6.3963263457E+00 2.2089368608E+00
-4.5706654370E+00 5.6547927020E+00 3.8345562026E+00
-3.9758567152E+00 5.8000016401E+00 2.2591195442E+00
-1.5365503501E+00 8.3693336853E+00 3.8874352689E+00
-1.6452583701E+00 2.4325808910E+00 4.2511973068E+00
-3.2143958663E+00 6.5522348898E+00 3.7047802882E+00
1.5070922343E-01 5.1100299070E+00 1.2844270282E+00
-3.9175673290E+00 8.8949390906E+00 4.9597967686E+00
-2.3907137913E+00 6.0402842197E+00 2.5133784730E+00
-3.9415017059E+00 2.3572760452E+00 3.9830070658E+00
-1.2204855419E+00 2.4244288102E+00 2.4523603248E+00
-7.3352783035E-01 6.3963263457E+00 2.8771405109E-01
-1.5704378008E-01 5.6547927020E+00 3.6553965332E+00
2.3999536429E+00 5.8000016401E+00 2.3753136776E-01
-3.1911588670E+00 8.3693336853E+00 3.6025174669E+00
-3.0824508469E+00 2.4325808910E+00 3.2387554290E+00
-1.5133133507E+00 6.5522348898E+00 3.7851724476E+00
-1.7266122958E+00 5.1100299070E+00 1.2122238838E+00
-2.3416642567E+00 1.2951618266E+00 2.4631458567E+00
-8.1481071896E-01 4.1498166975E+00 1.6727561110E-02
-7.8795153618E-01 5.7745263878E+00 1.2483254560E+00
-7.8795153618E-01 1.6446822880E-01 1.2483254560E+00
-2.3655986335E+00 7.8328248720E+00 1.4863561539E+00
-2.7963886142E+00 7.7656721070E+00 4.9490112367E+00
-2.3094309027E+00 3.7937745715E+00 2.7843649630E+00
1.4188592923E+00 4.5353082152E+00 1.1587456212E+00
8.2405057054E-01 4.3900992772E+00 2.7341822797E+00
-1.6152557946E+00 1.8207672319E+00 1.1058665549E+00
-1.5065477746E+00 7.7575200263E+00 7.4210451706E-01
6.2589721633E-02 3.6378660274E+00 1.2885215356E+00
-3.3025153681E+00 5.0800710103E+00 3.7088747957E+00
7.6576118432E-01 1.2951618266E+00 3.3505055238E-02
-7.6109235340E-01 4.1498166975E+00 2.4799233508E+00
7.8969556118E-01 7.8328248720E+00 1.0102947580E+00
-1.9313206028E+00 7.7656721070E+00 2.5409414991E+00
-2.4182783144E+00 3.7937745715E+00 4.7055877728E+00
-2.9947623646E+00 4.5353082152E+00 1.3379052907E+00
-5.5517597876E+00 4.3900992772E+00 4.7557704561E+00
3.9352722264E-02 1.8207672319E+00 1.3907843570E+00
-6.9355297799E-02 7.7575200263E+00 1.7545463949E+00
-1.6384927940E+00 3.6378660274E+00 1.2081293763E+00
-1.4251938489E+00 5.0800710103E+00 3.7810779401E+00
xcart -1.5309462972E+00 1.6808998850E+01 4.7813018514E+00
-4.4162813285E+00 1.1414482940E+01 9.4043624366E+00
-4.4670378281E+00 8.3442265800E+00 7.0769797095E+00
-4.4670378281E+00 1.8945700090E+01 7.0769797095E+00
-1.4857168797E+00 4.4546061450E+00 6.6271668791E+00
-6.7164179538E-01 4.5815064800E+00 8.3697080031E-02
-1.5918585085E+00 1.2087305050E+01 4.1742857118E+00
-8.6373059209E+00 1.0686009545E+01 7.2462610641E+00
-7.5132803354E+00 1.0960414670E+01 4.2691172399E+00
-2.9036593511E+00 1.5815748580E+01 7.3461880176E+00
-3.1090877374E+00 4.5969116800E+00 8.0335986467E+00
-6.0743278701E+00 1.2381929500E+01 7.0010201273E+00
2.8479915798E-01 9.6565570550E+00 2.4272153209E+00
-7.4031293590E+00 1.6808998850E+01 9.3726575675E+00
-4.5177943277E+00 1.1414482940E+01 4.7495969823E+00
-7.4483587764E+00 4.4546061450E+00 7.5267925398E+00
-2.3063834233E+00 4.5815064800E+00 4.6342893929E+00
-1.3861667102E+00 1.2087305050E+01 5.4370076115E-01
-2.9676973523E-01 1.0686009545E+01 6.9076983548E+00
4.5352551167E+00 1.0960414670E+01 4.4886923304E-01
-6.0304163051E+00 1.5815748580E+01 6.8077714013E+00
-5.8249879187E+00 4.5969116800E+00 6.1203607722E+00
-2.8597477861E+00 1.2381929500E+01 7.1529392917E+00
-3.2628243767E+00 9.6565570550E+00 2.2907711521E+00
-4.4251041403E+00 2.4475011500E+00 4.6546710945E+00
-1.5397691090E+00 7.8420170600E+00 3.1610509369E-02
-1.4890126094E+00 1.0912273420E+01 2.3589932365E+00
-1.4890126094E+00 3.1079991000E-01 2.3589932365E+00
-4.4703335577E+00 1.4801893855E+01 2.8088060668E+00
-5.2844086421E+00 1.4674993520E+01 9.3522758659E+00
-4.3641919289E+00 7.1691949500E+00 5.2616872341E+00
2.6812554835E+00 8.5704904550E+00 2.1897118818E+00
1.5572298980E+00 8.2960853300E+00 5.1668557060E+00
-3.0523910864E+00 3.4407514200E+00 2.0897849283E+00
-2.8469627000E+00 1.4659588320E+01 1.4023742992E+00
1.1827743262E-01 6.8745705000E+00 2.4349528187E+00
-6.2408495954E+00 9.5999429450E+00 7.0087576251E+00
1.4470789216E+00 2.4475011500E+00 6.3315378467E-02
-1.4382561098E+00 7.8420170600E+00 4.6863759636E+00
1.4923083390E+00 1.4801893855E+01 1.9091804062E+00
-3.6496670141E+00 1.4674993520E+01 4.8016835530E+00
-4.5698837272E+00 7.1691949500E+00 8.8922721848E+00
-5.6592807022E+00 8.5704904550E+00 2.5282745911E+00
-1.0491305554E+01 8.2960853300E+00 8.9871037129E+00
7.4365867662E-02 3.4407514200E+00 2.6282015446E+00
-1.3106251870E-01 1.4659588320E+01 3.3156121737E+00
-3.0963026513E+00 6.8745705000E+00 2.2830336543E+00
-2.6932260607E+00 9.5999429450E+00 7.1452017939E+00
xred 9.9995000000E-01 7.4585000000E-01 5.0671000000E-01
7.2261000000E-01 4.6291000000E-01 9.9665000000E-01
4.3332000000E-01 4.3332000000E-01 7.5000000000E-01
9.8386000000E-01 9.8386000000E-01 7.5000000000E-01
4.6179000000E-01 8.7000000000E-04 7.0233000000E-01
1.8505000000E-01 2.9079000000E-01 8.8700000000E-03
7.1681000000E-01 5.3859000000E-01 4.4238000000E-01
2.0776000000E-01 9.0210000000E-01 7.6794000000E-01
1.5749000000E-01 9.8087000000E-01 4.5243000000E-01
9.6941000000E-01 6.7323000000E-01 7.7853000000E-01
4.0633000000E-01 7.1110000000E-02 8.5138000000E-01
5.0158000000E-01 7.8442000000E-01 7.4195000000E-01
6.5670000000E-01 3.4624000000E-01 2.5723000000E-01
7.4585000000E-01 9.9995000000E-01 9.9329000000E-01
4.6291000000E-01 7.2261000000E-01 5.0335000000E-01
8.7000000000E-04 4.6179000000E-01 7.9767000000E-01
2.9079000000E-01 1.8505000000E-01 4.9113000000E-01
5.3859000000E-01 7.1681000000E-01 5.7620000000E-02
9.0210000000E-01 2.0776000000E-01 7.3206000000E-01
9.8087000000E-01 1.5749000000E-01 4.7570000000E-02
6.7323000000E-01 9.6941000000E-01 7.2147000000E-01
7.1110000000E-02 4.0633000000E-01 6.4862000000E-01
7.8442000000E-01 5.0158000000E-01 7.5805000000E-01
3.4624000000E-01 6.5670000000E-01 2.4277000000E-01
5.0000000000E-05 2.5415000000E-01 4.9329000000E-01
2.7739000000E-01 5.3709000000E-01 3.3500000000E-03
5.6668000000E-01 5.6668000000E-01 2.5000000000E-01
1.6140000000E-02 1.6140000000E-02 2.5000000000E-01
5.3821000000E-01 9.9913000000E-01 2.9767000000E-01
8.1495000000E-01 7.0921000000E-01 9.9113000000E-01
2.8319000000E-01 4.6141000000E-01 5.5762000000E-01
7.9224000000E-01 9.7900000000E-02 2.3206000000E-01
8.4251000000E-01 1.9130000000E-02 5.4757000000E-01
3.0590000000E-02 3.2677000000E-01 2.2147000000E-01
5.9367000000E-01 9.2889000000E-01 1.4862000000E-01
4.9842000000E-01 2.1558000000E-01 2.5805000000E-01
3.4330000000E-01 6.5376000000E-01 7.4277000000E-01
2.5415000000E-01 5.0000000000E-05 6.7100000000E-03
5.3709000000E-01 2.7739000000E-01 4.9665000000E-01
9.9913000000E-01 5.3821000000E-01 2.0233000000E-01
7.0921000000E-01 8.1495000000E-01 5.0887000000E-01
4.6141000000E-01 2.8319000000E-01 9.4238000000E-01
9.7900000000E-02 7.9224000000E-01 2.6794000000E-01
1.9130000000E-02 8.4251000000E-01 9.5243000000E-01
3.2677000000E-01 3.0590000000E-02 2.7853000000E-01
9.2889000000E-01 5.9367000000E-01 3.5138000000E-01
2.1558000000E-01 4.9842000000E-01 2.4195000000E-01
6.5376000000E-01 3.4330000000E-01 7.5723000000E-01
znucl 3.00000 5.00000 1.00000
================================================================================
Test the timer :
a combined call timab(*,1,tsec) + timab(*,2,tsec) is
- CPU time = 1.3599E-06 sec, Wall time = 1.3603E-06 sec
- Total cpu time (s,m,h): 2.2 0.04 0.001
- Total wall clock time (s,m,h): 2.9 0.05 0.001
-
- For major independent code sections, cpu and wall times (sec),
- as well as % of the time and number of calls for node 0
-
-<BEGIN_TIMER mpi_nprocs = 1, omp_nthreads = 1, mpi_rank = 0>
- cpu_time = 2.2, wall_time = 2.9
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- ewald 0.599 27.7 0.599 20.3 1 -1.00 1.00 1.00
- fourwf%(pot) 0.344 15.9 0.344 11.7 3040 -1.00 1.00 1.00
- stress 0.308 14.2 0.308 10.5 1 -1.00 1.00 1.00
- ewald2 (+vdw_dftd) 0.305 14.1 0.305 10.4 1 -1.00 1.00 1.00
- nonlop(apply) 0.130 6.0 0.131 4.4 3040 -1.00 1.00 1.00
- timing timab 0.118 5.4 0.118 4.0 12 -1.00 1.00 1.00
- vtowfk(ssdiag) 0.094 4.3 0.094 3.2 -1 -1.00 1.00 1.00
- projbd 0.077 3.6 0.078 2.6 3040 -1.00 1.00 1.00
- newkpt(excl. rwwf ) 0.044 2.0 0.044 1.5 -1 -1.00 1.00 1.00
- fourwf%(den) 0.043 2.0 0.043 1.5 640 -1.00 1.00 1.00
- nonlop(forstr) 0.041 1.9 0.041 1.4 640 -1.00 1.00 1.00
- get_dtsets_pspheads 0.041 1.9 0.044 1.5 1 -1.00 0.92 0.92
- nonlop(forces) 0.034 1.6 0.034 1.1 640 -1.00 1.00 1.00
- abinit(chkinp,chkvars) 0.024 1.1 0.024 0.8 1 -1.00 1.00 1.00
- abinit(outvars) 0.019 0.9 0.070 2.4 1 -1.00 0.28 0.28
- getghc(/=fourXX,nonlop,fock_XX) 0.017 0.8 0.016 0.5 -1 -1.00 1.07 1.07
- abinit(after driver) 0.016 0.7 0.016 0.5 1 -1.00 0.99 0.99
- fourdp 0.014 0.6 0.044 1.5 16 -1.00 0.31 0.31
- abinit(init,iofn1,herald) 0.008 0.4 0.045 1.5 1 -1.00 0.18 0.18
- forces 0.003 0.1 0.003 0.1 1 -1.00 1.00 1.00
- vtowfk(contrib) 0.003 0.1 0.002 0.1 20 -1.00 1.07 1.07
- xc:pot/=fourdp 0.002 0.1 0.002 0.1 2 -1.00 1.00 1.00
- mkffnl 0.001 0.1 0.001 0.0 40 -1.00 1.00 1.00
- pspini 0.001 0.1 0.001 0.0 1 -1.00 1.00 1.00
- setsym 0.001 0.0 0.001 0.0 1 -1.00 1.00 1.00
- symrhg(no FFT) 0.000 0.0 0.000 0.0 1 -1.00 1.00 1.00
- kpgsph 0.000 0.0 0.000 0.0 40 -1.00 1.03 1.03
- vtowfk (1) 0.000 0.0 0.000 0.0 20 -1.00 1.08 1.08
- scfcv-scprqt 0.000 0.0 0.000 0.0 1 -1.00 0.98 0.98
- inwffil(excl. calls) 0.000 0.0 0.000 0.0 1 -1.00 1.10 1.10
- others (130) 0.000 0.0 0.000 0.0 -1 -1.00 0.00 0.00
-<END_TIMER>
-
- subtotal 2.286 105.5 2.408 81.8 0.95 0.95
- For major independent code sections, cpu and wall times (sec),
- as well as % of the total time and number of calls
-<BEGIN_TIMER mpi_nprocs = 1, omp_nthreads = 1, mpi_rank = world>
- cpu_time = 2.2, wall_time = 2.9
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- ewald 0.599 27.7 0.599 20.3 1 -1.00 1.00 1.00
- fourwf%(pot) 0.344 15.9 0.344 11.7 3040 -1.00 1.00 1.00
- stress 0.308 14.2 0.308 10.5 1 -1.00 1.00 1.00
- ewald2 (+vdw_dftd) 0.305 14.1 0.305 10.4 1 -1.00 1.00 1.00
- nonlop(apply) 0.130 6.0 0.131 4.4 3040 -1.00 1.00 1.00
- timing timab 0.118 5.4 0.118 4.0 12 -1.00 1.00 1.00
- vtowfk(ssdiag) 0.094 4.3 0.094 3.2 -1 -1.00 1.00 1.00
- projbd 0.077 3.6 0.078 2.6 3040 -1.00 1.00 1.00
- newkpt(excl. rwwf ) 0.044 2.0 0.044 1.5 -1 -1.00 1.00 1.00
- fourwf%(den) 0.043 2.0 0.043 1.5 640 -1.00 1.00 1.00
- nonlop(forstr) 0.041 1.9 0.041 1.4 640 -1.00 1.00 1.00
- get_dtsets_pspheads 0.041 1.9 0.044 1.5 1 -1.00 0.92 0.92
- nonlop(forces) 0.034 1.6 0.034 1.1 640 -1.00 1.00 1.00
- abinit(chkinp,chkvars) 0.024 1.1 0.024 0.8 1 -1.00 1.00 1.00
- abinit(outvars) 0.019 0.9 0.070 2.4 1 -1.00 0.28 0.28
- getghc(/=fourXX,nonlop,fock_XX) 0.017 0.8 0.016 0.5 -1 -1.00 1.07 1.07
- abinit(after driver) 0.016 0.7 0.016 0.5 1 -1.00 0.99 0.99
- fourdp 0.014 0.6 0.044 1.5 16 -1.00 0.31 0.31
- abinit(init,iofn1,herald) 0.008 0.4 0.045 1.5 1 -1.00 0.18 0.18
- forces 0.003 0.1 0.003 0.1 1 -1.00 1.00 1.00
- vtowfk(contrib) 0.003 0.1 0.002 0.1 20 -1.00 1.07 1.07
- xc:pot/=fourdp 0.002 0.1 0.002 0.1 2 -1.00 1.00 1.00
- mkffnl 0.001 0.1 0.001 0.0 40 -1.00 1.00 1.00
- pspini 0.001 0.1 0.001 0.0 1 -1.00 1.00 1.00
- setsym 0.001 0.0 0.001 0.0 1 -1.00 1.00 1.00
- symrhg(no FFT) 0.000 0.0 0.000 0.0 1 -1.00 1.00 1.00
- kpgsph 0.000 0.0 0.000 0.0 40 -1.00 1.03 1.03
- vtowfk (1) 0.000 0.0 0.000 0.0 20 -1.00 1.08 1.08
- scfcv-scprqt 0.000 0.0 0.000 0.0 1 -1.00 0.98 0.98
- inwffil(excl. calls) 0.000 0.0 0.000 0.0 1 -1.00 1.10 1.10
- others (130) 0.000 0.0 0.000 0.0 -1 -1.00 0.00 0.00
-<END_TIMER>
- subtotal 2.286 105.5 2.408 81.8 0.95 0.95
Partitioning of abinit
- abinit 2.166 100.0 2.944 100.0 1 0.74 0.74
- abinit(init,iofn1,herald) 0.008 0.4 0.045 1.5 1 0.18 0.18
- get_dtsets_pspheads 0.041 1.9 0.044 1.5 1 0.92 0.92
- abinit(outvars) 0.019 0.9 0.070 2.4 1 0.28 0.28
- abinit(chkinp,chkvars) 0.024 1.1 0.024 0.8 1 1.00 1.00
- driver 1.937 89.4 2.623 89.1 1 0.74 0.74
- abinit(after driver) 0.016 0.7 0.016 0.5 1 0.99 0.99
- timing timab 0.118 5.4 0.118 4.0 12 1.00 1.00
- (other) 0.004 0.2 0.004 0.1 -1 1.00 1.00
- subtotal 2.166 100.0 2.944 100.0 0.74 0.74
Partitioning of driver
- driver 1.937 89.4 2.623 89.1 1 0.74 0.74
- (other) 1.936 89.4 2.623 89.1 -1 0.74 0.74
- subtotal 1.937 89.4 2.623 89.1 0.74 0.74
Partitioning of gstateimg+gstate
- gstateimg 1.936 89.4 2.623 89.1 1 0.74 0.74
- gstate(1) 0.045 2.1 0.045 1.5 2 1.00 1.00
- gstate(pspini) 0.001 0.1 0.001 0.0 1 1.00 1.00
- gstate(init rhor rhog) 0.017 0.8 0.047 1.6 1 0.36 0.36
- gstate(...scfcv) 1.851 85.5 2.508 85.2 1 0.74 0.74
- gstate(prtwf) 0.015 0.7 0.015 0.5 1 1.00 1.00
- gstate(clnup1) 0.004 0.2 0.004 0.1 1 1.00 1.00
- gstate(DDB) 0.002 0.1 0.002 0.1 1 1.00 1.00
- subtotal 1.936 89.4 2.623 89.1 0.74 0.74
Partitioning of scfcv_core
- scfcv_core 1.847 85.3 2.503 85.0 1 0.74 0.74
- scfcv_core(before nstep loop) 0.000 0.0 0.020 0.7 1 0.02 0.02
- scfcv_core(ini moved atm inside) 0.001 0.1 0.001 0.0 1 1.00 1.00
- scfcv_core(setvtr) 0.604 27.9 0.604 20.5 1 1.00 1.00
- scfcv_core(vtorho(f)) 0.822 38.0 0.822 27.9 1 1.00 1.00
- scfcv_core(etotfor) 0.003 0.1 0.003 0.1 2 1.00 1.00
- scfcv_core(rhotov) 0.002 0.1 0.002 0.1 1 1.00 1.00
- scfcv_core(afterscfloop) 0.358 16.5 0.358 12.1 1 1.00 1.00
- scfcv_core(outscfcv) 0.056 2.6 0.693 23.5 1 0.08 0.08
- subtotal 1.847 85.3 2.503 85.0 0.74 0.74
Partitioning of rhotov
- rhotov 0.002 0.1 0.002 0.1 1 1.00 1.00
- rhotov(rhotoxc) 0.001 0.1 0.001 0.0 1 1.00 1.00
- subtotal 0.002 0.1 0.002 0.1 1.00 1.00
Partitioning of vtorho
- vtorho 0.822 38.0 0.822 27.9 1 1.00 1.00
- vtorho(bef. vtowfk) 0.003 0.1 0.003 0.1 20 1.00 1.00
- vtowfk 0.818 37.8 0.818 27.8 20 1.00 1.00
- vtorho(mkrho 2) 0.001 0.0 0.001 0.0 2 1.00 1.00
- subtotal 0.822 38.0 0.822 27.9 1.00 1.00
Partitioning of vtowfk
- vtowfk 0.818 37.8 0.818 27.8 20 1.00 1.00
- cgwf 0.646 29.8 0.646 21.9 40 1.00 1.00
- vtowfk(subdiago) 0.015 0.7 0.015 0.5 40 1.00 1.00
- vtowfk(pw_orthon) 0.074 3.4 0.074 2.5 40 1.00 1.00
- vtowfk(2) 0.005 0.2 0.005 0.2 -1 1.00 1.00
- nonlop%vtowfk 0.034 1.6 0.034 1.1 640 1.00 1.00
- fourwf%vtowfk 0.043 2.0 0.043 1.5 640 1.00 1.00
- vtowfk(3) 0.002 0.1 0.002 0.1 -1 1.08 1.08
- subtotal 0.818 37.8 0.818 27.8 1.00 1.00
Partitioning of cgwf
- cgwf 0.646 29.8 0.646 21.9 40 1.00 1.00
- getghc%cgwf 0.491 22.7 0.490 16.7 3040 1.00 1.00
- cgwf-O(npw) 0.077 3.6 0.077 2.6 -1 1.00 1.00
- projbd%cgwf 0.077 3.6 0.078 2.6 3040 1.00 1.00
- subtotal 0.646 29.8 0.646 21.9 1.00 1.00
Partitioning of getghc
- getghc 0.491 22.7 0.490 16.7 3040 1.00 1.00
- fourwf%getghc 0.344 15.9 0.344 11.7 3040 1.00 1.00
- nonlop%getghc 0.130 6.0 0.131 4.4 3040 1.00 1.00
- getghc(/=fourXX,nonlop,fock_XX) 0.017 0.8 0.016 0.5 -1 1.07 1.07
- subtotal 0.491 22.7 0.490 16.7 1.00 1.00
Partitioning of fourwf (upwards partitioning)
- fourwf 0.387 17.9 0.387 13.2 3680 1.00 1.00
- fourwf%getghc 0.344 15.9 0.344 11.7 3040 1.00 1.00
- fourwf%vtowfk 0.043 2.0 0.043 1.5 640 1.00 1.00
- subtotal 0.387 17.9 0.387 13.2 1.00 1.00
Partitioning of inwffil
- inwffil 0.044 2.0 0.044 1.5 1 1.00 1.00
- inwffil(call newkpt) 0.044 2.0 0.044 1.5 1 1.00 1.00
- subtotal 0.044 2.0 0.044 1.5 1.00 1.00
Partitioning of newkpt
- newkpt 0.044 2.0 0.044 1.5 1 1.00 1.00
- newkpt(call wfconv) 0.044 2.0 0.044 1.5 20 1.00 1.00
- subtotal 0.044 2.0 0.044 1.5 1.00 1.00
Partitioning of newvtr
- newvtr 0.000 0.0 0.000 0.0 1 1.00 1.00
- subtotal 0.000 0.0 0.000 0.0 1.00 1.00
Partitioning of fourdp (upwards partitioning)
- fourdp 0.014 0.6 0.044 1.5 16 0.31 0.31
- fourdp%(other) 0.014 0.6 0.044 1.5 16 0.31 0.31
- subtotal 0.014 0.6 0.044 1.5 0.31 0.31
Partitioning of afterscfloop
- afterscfloop 0.358 16.5 0.358 12.1 1 1.00 1.00
- afterscfloop(forstr) 0.357 16.5 0.357 12.1 1 1.00 1.00
- subtotal 0.358 16.5 0.358 12.1 1.00 1.00
Partitioning of forstr
- forstr 0.357 16.5 0.357 12.1 1 1.00 1.00
- forstr(forstrnps) 0.049 2.3 0.049 1.7 1 1.00 1.00
- forstr(stress) 0.308 14.2 0.308 10.5 1 1.00 1.00
- subtotal 0.357 16.5 0.357 12.1 1.00 1.00
Partitioning of forstrnps
- forstrnps 0.049 2.3 0.049 1.7 1 1.00 1.00
- forstrnps(bef.loop band) 0.002 0.1 0.002 0.1 20 1.00 1.00
- forstrnps(copy) 0.002 0.1 0.002 0.1 640 0.99 0.99
- forstrnps(nonlop+prep_ba 0.042 2.0 0.042 1.4 640 1.00 1.00
- forstrnps(kinetic contr) 0.002 0.1 0.002 0.1 640 1.00 1.00
- subtotal 0.048 2.2 0.048 1.6 1.00 1.00
Partitioning of outscfcv
- outscfcv 0.056 2.6 0.693 23.5 1 0.08 0.08
- outscfcv(preparation) 0.001 0.0 0.001 0.0 1 1.00 1.00
- outscfcv(output GSR) 0.046 2.1 0.682 23.2 1 0.07 0.07
- outscfcv(prtgeo,cif) 0.008 0.4 0.008 0.3 1 1.00 1.00
- outscfcv(prt_ebands) 0.001 0.0 0.001 0.0 1 1.00 1.00
- subtotal 0.056 2.6 0.693 23.5 0.08 0.08
-
-Synchronisation (=leave_test) and MPI calls
- communic.MPI 0.032 1.5 0.031 1.1 45982 1.02 1.02
-
- forstrnps:synchr 0.000 0.0 0.000 0.0 1 0.97 0.97
- subtotal 0.000 0.0 0.000 0.0 0.97 0.97
Additional information
- timana(1) 0.000 0.0 0.000 0.0 1 0.99 0.99
- total timab 0.203 9.4 0.203 6.9 149121 1.00 1.00
- fourwf 0.387 17.9 0.387 13.2 3680 1.00 1.00
- mklocl(2) 0.001 0.0 0.001 0.0 1 1.00 1.00
- nonlop(forstr) 0.041 1.9 0.041 1.4 640 1.00 1.00
- nonlop(total) 0.205 9.5 0.206 7.0 4320 1.00 1.00
- xc:fourdp 0.001 0.0 0.001 0.0 8 1.00 1.00
Detailed analysis of some time consuming routines
tcpu ncalls tcpu/ncalls ndata tcpu/ncalls/ndata
(sec) (msec) (microsec)
- fourwf%(pot) 0.344 3040 0.113 23040 0.005
- fourwf%(den) 0.043 640 0.067 11520 0.006
- fourdp 0.014 16 0.849 11520 0.074
- nonlop(apply) 0.130 3040 0.043 18864 0.002
- nonlop(forces) 0.034 640 0.053 18864 0.003
- nonlop(forstr) 0.041 640 0.064 18864 0.003
- projbd 0.077 3040 0.025 14954 0.002
- xc:pot/=fourdp 0.002 2 1.043 11520 0.091
- RayleighRitz@diago 0.000 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= 2.2 wall= 2.9
================================================================================
Calculation completed.
.Delivered 3 WARNINGs and 6 COMMENTs to log file.
+Overall time at end (sec) : cpu= 2.2 wall= 2.9
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