mirror of https://github.com/abinit/abinit.git
915 lines
48 KiB
Plaintext
915 lines
48 KiB
Plaintext
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.Version 10.1.4.5 of ABINIT, released Sep 2024.
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.(sequential version, prepared for a x86_64_linux_gnu13.2 computer)
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.Copyright (C) 1998-2025 ABINIT group .
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ABINIT comes with ABSOLUTELY NO WARRANTY.
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It is free software, and you are welcome to redistribute it
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under certain conditions (GNU General Public License,
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see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
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ABINIT is a project of the Universite Catholique de Louvain,
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Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
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Please read https://docs.abinit.org/theory/acknowledgments for suggested
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acknowledgments of the ABINIT effort.
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For more information, see https://www.abinit.org .
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.Starting date : Sat 14 Sep 2024.
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- ( at 19h24 )
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- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_serial/trunk_merge-10.0/tests/TestBot_MPI1/seq_tsv6_121/tsv6_121.abi
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- output file -> tsv6_121.abo
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- root for input files -> tsv6_121i
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- root for output files -> tsv6_121o
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Symmetries : space group P4 m m (# 99); Bravais tP (primitive tetrag.)
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================================================================================
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Values of the parameters that define the memory need of the present run
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intxc = 0 ionmov = 2 iscf = 7 lmnmax = 6
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lnmax = 6 mgfft = 32 mpssoang = 4 mqgrid = 3001
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natom = 5 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 8 n1xccc = 2501 ntypat = 3
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occopt = 1 xclevel = 1
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- mband = 22 mffmem = 1 mkmem = 1
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mpw = 1548 nfft = 28800 nkpt = 1
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================================================================================
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P This job should need less than 11.650 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.522 Mbytes ; DEN or POT disk file : 0.222 Mbytes.
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================================================================================
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--------------------------------------------------------------------------------
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------------- Echo of variables that govern the present computation ------------
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--------------------------------------------------------------------------------
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-
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- outvars: echo of selected default values
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- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
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-
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- outvars: echo of global parameters not present in the input file
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- max_nthreads = 0
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-
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-outvars: echo values of preprocessed input variables --------
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acell 7.2127444081E+00 7.2127444081E+00 8.0288669253E+00 Bohr
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amu 2.07200000E+02 4.78800000E+01 1.59994000E+01
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berryopt 14
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diemac 6.00000000E+00
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dilatmx 1.10000000E+00
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ecut 1.50000000E+01 Hartree
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ecutsm 5.00000000E-01 Hartree
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- fftalg 512
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ionmov 2
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ixc 3
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kpt 2.50000000E-01 2.50000000E-01 2.50000000E-01
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kptrlatt 2 0 0 0 2 0 0 0 2
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kptrlen 1.44254888E+01
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P mkmem 1
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natom 5
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nband 22
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ngfft 30 30 32
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nkpt 1
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nstep 12
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nsym 8
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ntime 2
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ntypat 3
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occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000
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optcell 2
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optforces 1
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red_efieldbar 0.00000000E+00 0.00000000E+00 7.43071691E-03
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shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
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spgroup 99
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symrel 1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 1
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-1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 1
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0 1 0 1 0 0 0 0 1 0 1 0 -1 0 0 0 0 1
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0 -1 0 -1 0 0 0 0 1 0 -1 0 1 0 0 0 0 1
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toldff 5.00000000E-06
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typat 1 2 3 3 3
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xangst 0.0000000000E+00 0.0000000000E+00 3.7900169088E-01
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1.9084099761E+00 1.9084099761E+00 2.3251224478E+00
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1.9084099761E+00 1.9084099761E+00 -1.8609015994E-01
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1.9084099761E+00 0.0000000000E+00 1.9275030514E+00
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0.0000000000E+00 1.9084099761E+00 1.9275030514E+00
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xcart 0.0000000000E+00 0.0000000000E+00 7.1620939967E-01
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3.6063722041E+00 3.6063722041E+00 4.3938446518E+00
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3.6063722041E+00 3.6063722041E+00 -3.5165943830E-01
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3.6063722041E+00 0.0000000000E+00 3.6424528874E+00
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0.0000000000E+00 3.6063722041E+00 3.6424528874E+00
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xred 0.0000000000E+00 0.0000000000E+00 8.9204293250E-02
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5.0000000000E-01 5.0000000000E-01 5.4725588214E-01
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5.0000000000E-01 5.0000000000E-01 -4.3799385589E-02
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5.0000000000E-01 0.0000000000E+00 4.5366960510E-01
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0.0000000000E+00 5.0000000000E-01 4.5366960510E-01
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znucl 82.00000 22.00000 8.00000
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================================================================================
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chkinp: Checking input parameters for consistency.
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================================================================================
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== DATASET 1 ==================================================================
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- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
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--- !DatasetInfo
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iteration_state: {dtset: 1, }
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dimensions: {natom: 5, nkpt: 1, mband: 22, nsppol: 1, nspinor: 1, nspden: 1, mpw: 1548, }
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cutoff_energies: {ecut: 15.0, pawecutdg: -1.0, }
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electrons: {nelect: 4.40000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
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meta: {optdriver: 0, ionmov: 2, optcell: 2, iscf: 7, paral_kgb: 0, }
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...
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Exchange-correlation functional for the present dataset will be:
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LDA: old Teter (4/91) fit to Ceperley-Alder data - ixc=3
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Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
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R(1)= 7.2127444 0.0000000 0.0000000 G(1)= 0.1386435 0.0000000 0.0000000
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R(2)= 0.0000000 7.2127444 0.0000000 G(2)= 0.0000000 0.1386435 0.0000000
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R(3)= 0.0000000 0.0000000 8.0288669 G(3)= 0.0000000 0.0000000 0.1245506
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Unit cell volume ucvol= 4.1769122E+02 bohr^3
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Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
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getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 32
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ecut(hartree)= 18.150 => boxcut(ratio)= 2.07822
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--- Pseudopotential description ------------------------------------------------
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- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_serial/trunk_merge-10.0/tests/Pspdir/82pb.960808c_mod
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- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_serial/trunk_merge-10.0/tests/Pspdir/82pb.960808c_mod
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- (Xe+4f14)+6s1.8 5d10 6p0.2 5f0.05;rcs=rcd=2.0(exnc11),rcp=2.0(26),rcf=1.3(11) no chem-hard; ecut 19/25
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- 82.00000 14.00000 960808 znucl, zion, pspdat
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4 3 3 3 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
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0 0.000 0.000 2 2.0042666 l,e99.0,e99.9,nproj,rcpsp
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0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
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1 0.000 0.000 2 2.0042666 l,e99.0,e99.9,nproj,rcpsp
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0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
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2 0.000 0.000 2 2.0042666 l,e99.0,e99.9,nproj,rcpsp
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0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
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3 0.000 0.000 0 1.2991516 l,e99.0,e99.9,nproj,rcpsp
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0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
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0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
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pspatm : epsatm= 26.97912547
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--- l ekb(1:nproj) -->
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0 4.600411 3.774203
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1 3.392405 3.894354
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2 -5.902586 0.629658
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pspatm: atomic psp has been read and splines computed
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- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_serial/trunk_merge-10.0/tests/Pspdir/22ti.psp_mod
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- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_serial/trunk_merge-10.0/tests/Pspdir/22ti.psp_mod
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- Titane.ion 3s2.3p6.4s0.3d2 rcd=1.65, rcs=rc0=1.25, ecut 32/54
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- 22.00000 12.00000 940000 znucl, zion, pspdat
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4 3 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
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0 0.000 0.000 2 1.2533577 l,e99.0,e99.9,nproj,rcpsp
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0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
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1 0.000 0.000 2 1.2533577 l,e99.0,e99.9,nproj,rcpsp
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0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
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2 0.000 0.000 0 1.6491622 l,e99.0,e99.9,nproj,rcpsp
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0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
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0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
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pspatm : epsatm= 4.67708954
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--- l ekb(1:nproj) -->
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0 9.517316 -2.344682
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1 5.011406 -0.741179
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pspatm: atomic psp has been read and splines computed
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- pspini: atom type 3 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_serial/trunk_merge-10.0/tests/Pspdir/8o.psp_mod
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- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_serial/trunk_merge-10.0/tests/Pspdir/8o.psp_mod
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- 1.65bohr 35 hartree exncc psp for oxygen with core 19 june 1992
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- 8.00000 6.00000 920619 znucl, zion, pspdat
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4 3 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
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0 0.000 0.000 2 1.6491622 l,e99.0,e99.9,nproj,rcpsp
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0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
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1 0.000 0.000 0 1.6491622 l,e99.0,e99.9,nproj,rcpsp
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0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
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1.00000000000000 0.95000909444395 0.44408665956870 rchrg,fchrg,qchrg
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pspatm : epsatm= 1.15255884
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--- l ekb(1:nproj) -->
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0 7.721978 -1.904542
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pspatm: atomic psp has been read and splines computed
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1.54501123E+03 ecore*ucvol(ha*bohr**3)
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--------------------------------------------------------------------------------
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_setup2: Arith. and geom. avg. npw (full set) are 1548.000 1548.000
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initberry: for direction 1, nkstr = 2, nstr = 4
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initberry: for direction 2, nkstr = 2, nstr = 4
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initberry: for direction 3, nkstr = 2, nstr = 4
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initberry: COMMENT -
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The estimation of critical electric field should be checked after calculation.
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It is printed out just after total energy.
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================================================================================
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=== [ionmov= 2] Broyden-Fletcher-Goldfarb-Shanno method (forces)
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================================================================================
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--- Iteration: (1/2) Internal Cycle: (1/1)
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--------------------------------------------------------------------------------
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---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
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--- !BeginCycle
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iteration_state: {dtset: 1, itime: 1, icycle: 1, }
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solver: {iscf: 7, nstep: 12, nline: 4, wfoptalg: 0, }
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tolerances: {toldff: 5.00E-06, }
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...
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iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
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ETOT 1 -161.97932948909 -1.620E+02 6.908E-02 5.629E+03 7.394E-01 7.394E-01
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ETOT 2 -163.46271080288 -1.483E+00 1.797E-02 1.892E+03 9.427E-01 3.282E-01
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ETOT 3 -164.37978639783 -9.171E-01 3.732E-02 2.209E+02 3.231E-01 1.216E-01
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ETOT 4 -164.47618717844 -9.640E-02 7.661E-04 4.778E+01 1.615E-01 6.974E-02
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ETOT 5 -164.48855430854 -1.237E-02 2.650E-04 3.705E+00 3.688E-02 7.684E-02
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ETOT 6 -164.48978137878 -1.227E-03 2.052E-05 1.216E+00 1.473E-02 8.825E-02
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ETOT 7 -164.49052511041 -7.437E-04 1.118E-05 1.312E-01 7.670E-03 8.058E-02
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ETOT 8 -164.49056336927 -3.826E-05 3.060E-06 6.703E-02 1.630E-03 7.996E-02
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ETOT 9 -164.49058526247 -2.189E-05 2.765E-06 6.466E-03 1.759E-03 8.072E-02
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ETOT 10 -164.49058763422 -2.372E-06 2.651E-06 5.332E-04 1.262E-03 8.199E-02
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ETOT 11 -164.49058791202 -2.778E-07 2.595E-06 3.753E-05 2.776E-04 8.182E-02
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ETOT 12 -164.49058793430 -2.228E-08 2.588E-06 1.896E-05 3.264E-05 8.185E-02
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Computing the polarization (Berry phase) for reciprocal vector:
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0.50000 0.00000 0.00000 (in reduced coordinates)
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0.06932 0.00000 0.00000 (in cartesian coordinates - atomic units)
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Number of strings: 4
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Number of k points in string: 2
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Summary of the results
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Electronic Berry phase 0.000000000E+00
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Ionic phase 3.552713679E-15
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Total phase 3.552713679E-15
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Remapping in [-1,1] 3.552713679E-15
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Polarization 6.134870584E-17 (a.u. of charge)/bohr^2
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Polarization 3.510051572E-15 C/m^2
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Computing the polarization (Berry phase) for reciprocal vector:
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0.00000 0.50000 0.00000 (in reduced coordinates)
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0.00000 0.06932 0.00000 (in cartesian coordinates - atomic units)
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Number of strings: 4
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Number of k points in string: 2
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Summary of the results
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Electronic Berry phase 0.000000000E+00
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Ionic phase 3.552713679E-15
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Total phase 3.552713679E-15
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Remapping in [-1,1] 3.552713679E-15
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Polarization 6.134870584E-17 (a.u. of charge)/bohr^2
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Polarization 3.510051572E-15 C/m^2
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Computing the polarization (Berry phase) for reciprocal vector:
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0.00000 0.00000 0.50000 (in reduced coordinates)
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0.00000 0.00000 0.06228 (in cartesian coordinates - atomic units)
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Number of strings: 4
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Number of k points in string: 2
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Summary of the results
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Electronic Berry phase -7.152057444E-02
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Ionic phase 9.971696388E-01
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Total phase 9.256490644E-01
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Remapping in [-1,1] 9.256490644E-01
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Polarization 1.779284031E-02 (a.u. of charge)/bohr^2
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Polarization 1.018013114E+00 C/m^2
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Polarization in cartesian coordinates (a.u.):
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(the sum of the electronic and ionic Berry phase has been folded into [-1, 1])
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Electronic berry phase: 0.000000000E+00 0.000000000E+00 -0.137476956E-02
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Ionic: 0.613487058E-16 0.613487058E-16 0.191676099E-01
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Total: 0.613487058E-16 0.613487058E-16 0.177928403E-01
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Polarization in cartesian coordinates (C/m^2):
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(the sum of the electronic and ionic Berry phase has been folded into [-1, 1])
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Electronic berry phase: 0.000000000E+00 0.000000000E+00 -0.786571126E-01
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Ionic: 0.351005157E-14 0.351005157E-14 0.109667023E+01
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Total: 0.351005157E-14 0.351005157E-14 0.101801311E+01
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Stress tensor under a constant electric field:
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Cartesian components of Maxwell stress tensor (hartree/bohr^3)
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Maxstr(1 1)= -2.71208433E-09 Maxstr(3 2)= 0.00000000E+00
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Maxstr(2 2)= -2.71208433E-09 Maxstr(3 1)= 0.00000000E+00
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Maxstr(3 3)= 2.71208433E-09 Maxstr(2 1)= 0.00000000E+00
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Cartesian components of stress tensor (hartree/bohr^3)
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sigma(1 1)= -2.79111417E-03 sigma(3 2)= 0.00000000E+00
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sigma(2 2)= -2.79111417E-03 sigma(3 1)= 0.00000000E+00
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sigma(3 3)= -1.19708415E-03 sigma(2 1)= 0.00000000E+00
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scprqt: WARNING -
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nstep= 12 was not enough SCF cycles to converge;
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maximum force difference= 3.264E-05 exceeds toldff= 5.000E-06
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--- !ResultsGS
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iteration_state: {dtset: 1, itime: 1, icycle: 1, }
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comment : Summary of ground state results
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lattice_vectors:
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- [ 7.2127444, 0.0000000, 0.0000000, ]
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- [ 0.0000000, 7.2127444, 0.0000000, ]
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- [ 0.0000000, 0.0000000, 8.0288669, ]
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lattice_lengths: [ 7.21274, 7.21274, 8.02887, ]
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lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
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lattice_volume: 4.1769122E+02
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convergence: {deltae: -2.228E-08, res2: 1.896E-05, residm: 2.588E-06, diffor: 3.264E-05, }
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etotal : -1.64490588E+02
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entropy : 0.00000000E+00
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fermie : 3.07354981E-01
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cartesian_stress_tensor: # hartree/bohr^3
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- [ -2.79111417E-03, 0.00000000E+00, 0.00000000E+00, ]
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- [ 0.00000000E+00, -2.79111417E-03, 0.00000000E+00, ]
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- [ 0.00000000E+00, 0.00000000E+00, -1.19708415E-03, ]
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pressure_GPa: 6.6485E+01
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xred :
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- [ 0.0000E+00, 0.0000E+00, 8.9204E-02, Pb]
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- [ 5.0000E-01, 5.0000E-01, 5.4726E-01, Ti]
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- [ 5.0000E-01, 5.0000E-01, -4.3799E-02, O]
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- [ 5.0000E-01, 0.0000E+00, 4.5367E-01, O]
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- [ 0.0000E+00, 5.0000E-01, 4.5367E-01, O]
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cartesian_forces: # hartree/bohr
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- [ -0.00000000E+00, -0.00000000E+00, 1.30174282E-02, ]
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- [ -0.00000000E+00, -0.00000000E+00, -7.57997941E-02, ]
|
|
- [ -0.00000000E+00, -0.00000000E+00, 8.18520223E-02, ]
|
|
- [ -0.00000000E+00, -0.00000000E+00, -9.53482818E-03, ]
|
|
- [ -0.00000000E+00, -0.00000000E+00, -9.53482818E-03, ]
|
|
force_length_stats: {min: 9.53482818E-03, max: 8.18520223E-02, mean: 3.79477802E-02, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 10.04783532
|
|
2 2.00000 9.30405464
|
|
3 2.00000 6.12928153
|
|
4 2.00000 6.14241572
|
|
5 2.00000 6.14241572
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
0.00000000000000E+00 0.00000000000000E+00 7.16209399669687E-01
|
|
3.60637220405000E+00 3.60637220405000E+00 4.39384465178972E+00
|
|
3.60637220405000E+00 3.60637220405000E+00 -3.51659438303983E-01
|
|
3.60637220405000E+00 0.00000000000000E+00 3.64245288740130E+00
|
|
0.00000000000000E+00 3.60637220405000E+00 3.64245288740130E+00
|
|
Reduced coordinates (xred)
|
|
0.00000000000000E+00 0.00000000000000E+00 8.92042932500000E-02
|
|
5.00000000000000E-01 5.00000000000000E-01 5.47255882140000E-01
|
|
5.00000000000000E-01 5.00000000000000E-01 -4.37993855890000E-02
|
|
5.00000000000000E-01 0.00000000000000E+00 4.53669605100000E-01
|
|
0.00000000000000E+00 5.00000000000000E-01 4.53669605100000E-01
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 8.18520E-02 2.92080E-02 (free atoms)
|
|
-0.00000000000000E+00 -0.00000000000000E+00 1.30174282091946E-02
|
|
-0.00000000000000E+00 -0.00000000000000E+00 -7.57997941476189E-02
|
|
-0.00000000000000E+00 -0.00000000000000E+00 8.18520222969227E-02
|
|
-0.00000000000000E+00 -0.00000000000000E+00 -9.53482817924918E-03
|
|
-0.00000000000000E+00 -0.00000000000000E+00 -9.53482817924918E-03
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
-0.00000000000000E+00 -0.00000000000000E+00 -1.04515198801270E-01
|
|
0.00000000000000E+00 0.00000000000000E+00 6.08586460176366E-01
|
|
-0.00000000000000E+00 -0.00000000000000E+00 -6.57178994588681E-01
|
|
0.00000000000000E+00 0.00000000000000E+00 7.65538666067922E-02
|
|
0.00000000000000E+00 0.00000000000000E+00 7.65538666067922E-02
|
|
Scale of Primitive Cell (acell) [bohr]
|
|
7.21274440810000E+00 7.21274440810000E+00 8.02886692530000E+00
|
|
Real space primitive translations (rprimd) [bohr]
|
|
7.21274440810000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
0.00000000000000E+00 7.21274440810000E+00 0.00000000000000E+00
|
|
0.00000000000000E+00 0.00000000000000E+00 8.02886692530000E+00
|
|
Unitary Cell Volume (ucvol) [Bohr^3]= 4.17691218911762E+02
|
|
Angles (23,13,12)= [degrees]
|
|
9.00000000000000E+01 9.00000000000000E+01 9.00000000000000E+01
|
|
Lengths [Bohr]
|
|
7.21274440810000E+00 7.21274440810000E+00 8.02886692530000E+00
|
|
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
|
|
-2.79111417036524E-03 0.00000000000000E+00 0.00000000000000E+00
|
|
0.00000000000000E+00 -2.79111417036524E-03 0.00000000000000E+00
|
|
0.00000000000000E+00 0.00000000000000E+00 -1.19708415411336E-03
|
|
Total energy (etotal) [Ha]= -1.64490587934302E+02
|
|
|
|
--- Iteration: (2/2) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, itime: 2, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 12, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldff: 5.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -162.30705900466 -1.623E+02 5.710E-03 4.708E+03 9.095E-01 9.853E-01
|
|
ETOT 2 -162.97567427903 -6.686E-01 3.257E-03 2.009E+03 1.576E+00 6.481E-01
|
|
ETOT 3 -164.25842364266 -1.283E+00 1.691E-02 2.866E+02 7.708E-01 1.848E-01
|
|
ETOT 4 -164.49020874182 -2.318E-01 1.513E-03 2.158E+01 1.893E-01 4.149E-02
|
|
ETOT 5 -164.49917227769 -8.964E-03 1.943E-04 2.242E+00 2.349E-02 4.335E-02
|
|
ETOT 6 -164.50003021812 -8.579E-04 1.634E-05 8.193E-01 1.730E-02 5.522E-02
|
|
ETOT 7 -164.50055783715 -5.276E-04 9.043E-06 1.361E-01 9.102E-03 5.205E-02
|
|
ETOT 8 -164.50064025041 -8.241E-05 3.601E-06 2.447E-02 2.881E-03 5.427E-02
|
|
ETOT 9 -164.50065089754 -1.065E-05 2.422E-06 3.900E-03 1.393E-03 5.313E-02
|
|
ETOT 10 -164.50065241089 -1.513E-06 2.329E-06 8.961E-04 8.095E-04 5.330E-02
|
|
ETOT 11 -164.50065298947 -5.786E-07 2.282E-06 3.198E-05 3.025E-04 5.312E-02
|
|
ETOT 12 -164.50065299999 -1.052E-08 2.279E-06 1.826E-05 8.669E-05 5.305E-02
|
|
|
|
Computing the polarization (Berry phase) for reciprocal vector:
|
|
0.50000 0.00000 0.00000 (in reduced coordinates)
|
|
0.06397 0.00000 0.00000 (in cartesian coordinates - atomic units)
|
|
Number of strings: 4
|
|
Number of k points in string: 2
|
|
|
|
Summary of the results
|
|
Electronic Berry phase 0.000000000E+00
|
|
Ionic phase 3.552713679E-15
|
|
Total phase 3.552713679E-15
|
|
Remapping in [-1,1] 3.552713679E-15
|
|
|
|
Polarization 5.464618567E-17 (a.u. of charge)/bohr^2
|
|
Polarization 3.126568479E-15 C/m^2
|
|
|
|
|
|
Computing the polarization (Berry phase) for reciprocal vector:
|
|
0.00000 0.50000 0.00000 (in reduced coordinates)
|
|
0.00000 0.06397 0.00000 (in cartesian coordinates - atomic units)
|
|
Number of strings: 4
|
|
Number of k points in string: 2
|
|
|
|
Summary of the results
|
|
Electronic Berry phase 0.000000000E+00
|
|
Ionic phase 3.552713679E-15
|
|
Total phase 3.552713679E-15
|
|
Remapping in [-1,1] 3.552713679E-15
|
|
|
|
Polarization 5.464618567E-17 (a.u. of charge)/bohr^2
|
|
Polarization 3.126568479E-15 C/m^2
|
|
|
|
|
|
Computing the polarization (Berry phase) for reciprocal vector:
|
|
0.00000 0.00000 0.50000 (in reduced coordinates)
|
|
0.00000 0.00000 0.06012 (in cartesian coordinates - atomic units)
|
|
Number of strings: 4
|
|
Number of k points in string: 2
|
|
|
|
Summary of the results
|
|
Electronic Berry phase -7.375369644E-02
|
|
Ionic phase 9.534948162E-01
|
|
Total phase 8.797411197E-01
|
|
Remapping in [-1,1] 8.797411197E-01
|
|
|
|
Polarization 1.439822213E-02 (a.u. of charge)/bohr^2
|
|
Polarization 8.237908452E-01 C/m^2
|
|
|
|
|
|
Polarization in cartesian coordinates (a.u.):
|
|
(the sum of the electronic and ionic Berry phase has been folded into [-1, 1])
|
|
Electronic berry phase: 0.000000000E+00 0.000000000E+00 -0.120708477E-02
|
|
Ionic: 0.546461857E-16 0.546461857E-16 0.156053069E-01
|
|
Total: 0.546461857E-16 0.546461857E-16 0.143982221E-01
|
|
|
|
Polarization in cartesian coordinates (C/m^2):
|
|
(the sum of the electronic and ionic Berry phase has been folded into [-1, 1])
|
|
Electronic berry phase: 0.000000000E+00 0.000000000E+00 -0.690630670E-01
|
|
Ionic: 0.312656848E-14 0.312656848E-14 0.892853912E+00
|
|
Total: 0.312656848E-14 0.312656848E-14 0.823790845E+00
|
|
|
|
Stress tensor under a constant electric field:
|
|
|
|
Cartesian components of Maxwell stress tensor (hartree/bohr^3)
|
|
Maxstr(1 1)= -2.52730130E-09 Maxstr(3 2)= 0.00000000E+00
|
|
Maxstr(2 2)= -2.52730130E-09 Maxstr(3 1)= 0.00000000E+00
|
|
Maxstr(3 3)= 2.52730130E-09 Maxstr(2 1)= 0.00000000E+00
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.43864186E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.43864186E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 7.80176283E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 12 was not enough SCF cycles to converge;
|
|
maximum force difference= 8.669E-05 exceeds toldff= 5.000E-06
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, itime: 2, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 7.8166922, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 7.8166922, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 8.3172038, ]
|
|
lattice_lengths: [ 7.81669, 7.81669, 8.31720, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 5.0818678E+02
|
|
convergence: {deltae: -1.052E-08, res2: 1.826E-05, residm: 2.279E-06, diffor: 8.669E-05, }
|
|
etotal : -1.64500653E+02
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.19534658E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 2.43864186E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 2.43864186E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 7.80176283E-04, ]
|
|
pressure_GPa: -1.2434E+01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 9.0826E-02, Pb]
|
|
- [ 5.0000E-01, 5.0000E-01, 5.3781E-01, Ti]
|
|
- [ 5.0000E-01, 5.0000E-01, -3.3605E-02, O]
|
|
- [ 5.0000E-01, 0.0000E+00, 4.5248E-01, O]
|
|
- [ 0.0000E+00, 5.0000E-01, 4.5248E-01, O]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, 1.32078635E-02, ]
|
|
- [ -0.00000000E+00, -0.00000000E+00, -5.30510271E-02, ]
|
|
- [ -0.00000000E+00, -0.00000000E+00, 2.02703103E-02, ]
|
|
- [ -0.00000000E+00, -0.00000000E+00, 9.78642665E-03, ]
|
|
- [ -0.00000000E+00, -0.00000000E+00, 9.78642665E-03, ]
|
|
force_length_stats: {min: 9.78642665E-03, max: 5.30510271E-02, mean: 2.12204109E-02, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 9.97138373
|
|
2 2.00000 9.01764258
|
|
3 2.00000 5.90667633
|
|
4 2.00000 5.93817476
|
|
5 2.00000 5.93817476
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
0.00000000000000E+00 0.00000000000000E+00 7.55415204291126E-01
|
|
3.90834610092006E+00 3.90834610092006E+00 4.47311674991712E+00
|
|
3.90834610092006E+00 3.90834610092006E+00 -2.79496881477991E-01
|
|
3.90834610092006E+00 0.00000000000000E+00 3.76338531847866E+00
|
|
0.00000000000000E+00 3.90834610092006E+00 3.76338531847866E+00
|
|
Reduced coordinates (xred)
|
|
0.00000000000000E+00 0.00000000000000E+00 9.08256214312126E-02
|
|
5.00000000000000E-01 5.00000000000000E-01 5.37814974119870E-01
|
|
5.00000000000000E-01 5.00000000000000E-01 -3.36046690669218E-02
|
|
5.00000000000000E-01 0.00000000000000E+00 4.52482036758420E-01
|
|
0.00000000000000E+00 5.00000000000000E-01 4.52482036758420E-01
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.30510E-02 1.54732E-02 (free atoms)
|
|
-0.00000000000000E+00 -0.00000000000000E+00 1.32078635332583E-02
|
|
-0.00000000000000E+00 -0.00000000000000E+00 -5.30510271265558E-02
|
|
-0.00000000000000E+00 -0.00000000000000E+00 2.02703102973470E-02
|
|
-0.00000000000000E+00 -0.00000000000000E+00 9.78642664797524E-03
|
|
-0.00000000000000E+00 -0.00000000000000E+00 9.78642664797524E-03
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
-0.00000000000000E+00 -0.00000000000000E+00 -1.09852492853925E-01
|
|
0.00000000000000E+00 0.00000000000000E+00 4.41236204753223E-01
|
|
-0.00000000000000E+00 -0.00000000000000E+00 -1.68592301963075E-01
|
|
-0.00000000000000E+00 -0.00000000000000E+00 -8.13957049681112E-02
|
|
-0.00000000000000E+00 -0.00000000000000E+00 -8.13957049681112E-02
|
|
Scale of Primitive Cell (acell) [bohr]
|
|
7.81669220184012E+00 7.81669220184012E+00 8.31720380645284E+00
|
|
Real space primitive translations (rprimd) [bohr]
|
|
7.81669220184012E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
0.00000000000000E+00 7.81669220184012E+00 0.00000000000000E+00
|
|
0.00000000000000E+00 0.00000000000000E+00 8.31720380645284E+00
|
|
Unitary Cell Volume (ucvol) [Bohr^3]= 5.08186783140830E+02
|
|
Angles (23,13,12)= [degrees]
|
|
9.00000000000000E+01 9.00000000000000E+01 9.00000000000000E+01
|
|
Lengths [Bohr]
|
|
7.81669220184012E+00 7.81669220184012E+00 8.31720380645284E+00
|
|
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
|
|
2.43864185763540E-04 0.00000000000000E+00 0.00000000000000E+00
|
|
0.00000000000000E+00 2.43864185763539E-04 0.00000000000000E+00
|
|
0.00000000000000E+00 0.00000000000000E+00 7.80176283301273E-04
|
|
Total energy (etotal) [Ha]= -1.64500652999991E+02
|
|
|
|
Difference of energy with previous step (new-old):
|
|
Absolute (Ha)=-1.00651E-02
|
|
Relative =-6.11874E-05
|
|
|
|
fconv : WARNING -
|
|
ntime= 2 was not enough Broyd/MD steps to converge gradients:
|
|
max grad (force/stress) = 7.8018E-02 > tolmxf= 5.0000E-05 ha/bohr (free atoms)
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 74.056E-08; max= 22.788E-07
|
|
reduced coordinates (array xred) for 5 atoms
|
|
0.000000000000 0.000000000000 0.090825621431
|
|
0.500000000000 0.500000000000 0.537814974120
|
|
0.500000000000 0.500000000000 -0.033604669067
|
|
0.500000000000 0.000000000000 0.452482036758
|
|
0.000000000000 0.500000000000 0.452482036758
|
|
rms dE/dt= 1.2873E-01; max dE/dt= 4.4620E-01; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 -0.104886361991
|
|
2 0.000000000000 0.000000000000 0.446202335616
|
|
3 0.000000000000 0.000000000000 -0.163626171100
|
|
4 0.000000000000 0.000000000000 -0.076429574105
|
|
5 0.000000000000 0.000000000000 -0.076429574105
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.39974850913322
|
|
2 2.06820767988849 2.06820767988849 2.36707143541832
|
|
3 2.06820767988849 2.06820767988849 -0.14790337955013
|
|
4 2.06820767988849 0.00000000000000 1.99149773768113
|
|
5 0.00000000000000 2.06820767988849 1.99149773768113
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 0.01320786353326
|
|
2 -0.00000000000000 -0.00000000000000 -0.05305102712656
|
|
3 -0.00000000000000 -0.00000000000000 0.02027031029735
|
|
4 -0.00000000000000 -0.00000000000000 0.00978642664798
|
|
5 -0.00000000000000 -0.00000000000000 0.00978642664798
|
|
frms,max,avg= 1.5473187E-02 5.3051027E-02 0.000E+00 0.000E+00 -5.971E-04 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 0.67917559324149
|
|
2 -0.00000000000000 -0.00000000000000 -2.72799326931417
|
|
3 -0.00000000000000 -0.00000000000000 1.04234117703618
|
|
4 -0.00000000000000 -0.00000000000000 0.50323824951825
|
|
5 -0.00000000000000 -0.00000000000000 0.50323824951825
|
|
frms,max,avg= 7.9566322E-01 2.7279933E+00 0.000E+00 0.000E+00 -3.070E-02 e/A
|
|
length scales= 7.816692201840 7.816692201840 8.317203806453 bohr
|
|
= 4.136415359777 4.136415359777 4.401274693573 angstroms
|
|
prteigrs : about to open file tsv6_121o_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.21953 Average Vxc (hartree)= -0.40662
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 22, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-1.93149 -1.12701 -1.12640 -1.12607 -0.46347 -0.45150 -0.44211 -0.33205
|
|
-0.33197 -0.33027 -0.32985 -0.32692 -0.02787 0.09088 0.10161 0.11046
|
|
0.14192 0.14460 0.19289 0.20482 0.21465 0.21953
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 1, itime: 2, icycle: 1, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 8.43422934606672E+01
|
|
hartree : 3.64170241289047E+01
|
|
xc : -2.52860944731323E+01
|
|
Ewald energy : -1.23741678203813E+02
|
|
psp_core : 3.04024283748696E+00
|
|
local_psp : -1.56633333280790E+02
|
|
non_local_psp : 1.73674457774061E+01
|
|
electric : -6.55324672131217E-03
|
|
kohn_sham : -1.64494099753270E+02
|
|
total_energy : -1.64500652999991E+02
|
|
total_energy_eV : -4.47629041400341E+03
|
|
band_energy : -1.38512581656970E+01
|
|
...
|
|
|
|
|
|
Constant reduced ebar calculation - final values:
|
|
(a. u.)
|
|
ebar0: 0.000000000E+00 0.000000000E+00 7.430716910E-03
|
|
ebar: 0.000000000E+00 0.000000000E+00 7.697572714E-03
|
|
pbar: 5.367755536E-15 5.367755536E-15 1.504859926E+00
|
|
|
|
e: 0.000000000E+00 0.000000000E+00 4.500001044E-03
|
|
p: 3.552713679E-15 3.552713679E-15 8.797411197E-01
|
|
|
|
E: 0.000000000E+00 0.000000000E+00 9.255000711E-04
|
|
P: 5.464618567E-17 5.464618567E-17 1.439822213E-02
|
|
|
|
(S.I.), that is V/m for E, and C/m^2 for P
|
|
- E: 0.000000000E+00 0.000000000E+00 4.759112314E+08
|
|
P: 3.126568479E-15 3.126568479E-15 8.237908452E-01
|
|
|
|
|
|
Please check: COMMENT -
|
|
As a rough estimate,
|
|
to be below the critical field, the bandgap of your system
|
|
should be larger than 0.40 eV.
|
|
|
|
--------------------------------------------------------------------------------
|
|
rms coord change= 3.6379E-03 atom, delta coord (reduced):
|
|
1 0.000000000000 0.000000000000 0.001621328181
|
|
2 0.000000000000 0.000000000000 -0.009440908020
|
|
3 0.000000000000 0.000000000000 0.010194716522
|
|
4 0.000000000000 0.000000000000 -0.001187568342
|
|
5 0.000000000000 0.000000000000 -0.001187568342
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.43864186E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.43864186E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 7.80176283E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -1.2434E+01 GPa]
|
|
- sigma(1 1)= 7.17473084E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 7.17473084E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 2.29535749E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
acell 7.8166922018E+00 7.8166922018E+00 8.3172038065E+00 Bohr
|
|
amu 2.07200000E+02 4.78800000E+01 1.59994000E+01
|
|
berryopt 14
|
|
diemac 6.00000000E+00
|
|
dilatmx 1.10000000E+00
|
|
ecut 1.50000000E+01 Hartree
|
|
ecutsm 5.00000000E-01 Hartree
|
|
etotal -1.6450065300E+02
|
|
fcart -0.0000000000E+00 -0.0000000000E+00 1.3207863533E-02
|
|
-0.0000000000E+00 -0.0000000000E+00 -5.3051027127E-02
|
|
-0.0000000000E+00 -0.0000000000E+00 2.0270310297E-02
|
|
-0.0000000000E+00 -0.0000000000E+00 9.7864266480E-03
|
|
-0.0000000000E+00 -0.0000000000E+00 9.7864266480E-03
|
|
- fftalg 512
|
|
ionmov 2
|
|
ixc 3
|
|
kpt 2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
kptrlatt 2 0 0 0 2 0 0 0 2
|
|
kptrlen 1.44254888E+01
|
|
P mkmem 1
|
|
natom 5
|
|
nband 22
|
|
ngfft 30 30 32
|
|
nkpt 1
|
|
nstep 12
|
|
nsym 8
|
|
ntime 2
|
|
ntypat 3
|
|
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000
|
|
optcell 2
|
|
optforces 1
|
|
red_efieldbar 0.00000000E+00 0.00000000E+00 7.43071691E-03
|
|
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
spgroup 99
|
|
strten 2.4386418576E-04 2.4386418576E-04 7.8017628330E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
symrel 1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 1
|
|
-1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 1
|
|
0 1 0 1 0 0 0 0 1 0 1 0 -1 0 0 0 0 1
|
|
0 -1 0 -1 0 0 0 0 1 0 -1 0 1 0 0 0 0 1
|
|
toldff 5.00000000E-06
|
|
typat 1 2 3 3 3
|
|
xangst 0.0000000000E+00 0.0000000000E+00 3.9974850913E-01
|
|
2.0682076799E+00 2.0682076799E+00 2.3670714354E+00
|
|
2.0682076799E+00 2.0682076799E+00 -1.4790337955E-01
|
|
2.0682076799E+00 0.0000000000E+00 1.9914977377E+00
|
|
0.0000000000E+00 2.0682076799E+00 1.9914977377E+00
|
|
xcart 0.0000000000E+00 0.0000000000E+00 7.5541520429E-01
|
|
3.9083461009E+00 3.9083461009E+00 4.4731167499E+00
|
|
3.9083461009E+00 3.9083461009E+00 -2.7949688148E-01
|
|
3.9083461009E+00 0.0000000000E+00 3.7633853185E+00
|
|
0.0000000000E+00 3.9083461009E+00 3.7633853185E+00
|
|
xred 0.0000000000E+00 0.0000000000E+00 9.0825621431E-02
|
|
5.0000000000E-01 5.0000000000E-01 5.3781497412E-01
|
|
5.0000000000E-01 5.0000000000E-01 -3.3604669067E-02
|
|
5.0000000000E-01 0.0000000000E+00 4.5248203676E-01
|
|
0.0000000000E+00 5.0000000000E-01 4.5248203676E-01
|
|
znucl 82.00000 22.00000 8.00000
|
|
|
|
================================================================================
|
|
|
|
- Total cpu time (s,m,h): 15.6 0.26 0.004
|
|
- Total wall clock time (s,m,h): 15.6 0.26 0.004
|
|
-
|
|
- 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 = 15.6, wall_time = 15.6
|
|
-
|
|
- routine cpu % wall % number of calls Gflops Speedup Efficacity
|
|
- (-1=no count)
|
|
- fourwf%(pot) 0.910 5.8 0.917 5.9 3075 -1.00 0.99 0.99
|
|
- nonlop(apply) 0.466 3.0 0.471 3.0 3075 -1.00 0.99 0.99
|
|
- pspini 0.377 2.4 0.378 2.4 1 -1.00 1.00 1.00
|
|
- projbd 0.287 1.8 0.273 1.7 4918 -1.00 1.05 1.05
|
|
- ewald 0.187 1.2 0.188 1.2 2 -1.00 0.99 0.99
|
|
- timing timab 0.114 0.7 0.114 0.7 10 -1.00 1.00 1.00
|
|
- nonlop(forces) 0.113 0.7 0.110 0.7 528 -1.00 1.03 1.03
|
|
- stress 0.108 0.7 0.108 0.7 2 -1.00 1.00 1.00
|
|
- initberry 0.104 0.7 0.104 0.7 1 -1.00 1.00 1.00
|
|
- ewald2 (+vdw_dftd) 0.101 0.6 0.102 0.7 2 -1.00 0.99 0.99
|
|
- fourwf%(den) 0.091 0.6 0.091 0.6 528 -1.00 1.00 1.00
|
|
- forces 0.079 0.5 0.079 0.5 24 -1.00 0.99 0.99
|
|
- others (148) 0.340 2.2 0.361 2.3 -1 -1.00 0.94 0.94
|
|
-<END_TIMER>
|
|
-
|
|
- subtotal 3.278 21.0 3.296 21.1 0.99 0.99
|
|
|
|
- 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 = 15.6, wall_time = 15.6
|
|
-
|
|
- routine cpu % wall % number of calls Gflops Speedup Efficacity
|
|
- (-1=no count)
|
|
- fourwf%(pot) 0.910 5.8 0.917 5.9 3075 -1.00 0.99 0.99
|
|
- nonlop(apply) 0.466 3.0 0.471 3.0 3075 -1.00 0.99 0.99
|
|
- pspini 0.377 2.4 0.378 2.4 1 -1.00 1.00 1.00
|
|
- projbd 0.287 1.8 0.273 1.7 4918 -1.00 1.05 1.05
|
|
- ewald 0.187 1.2 0.188 1.2 2 -1.00 0.99 0.99
|
|
- timing timab 0.114 0.7 0.114 0.7 10 -1.00 1.00 1.00
|
|
- nonlop(forces) 0.113 0.7 0.110 0.7 528 -1.00 1.03 1.03
|
|
- stress 0.108 0.7 0.108 0.7 2 -1.00 1.00 1.00
|
|
- initberry 0.104 0.7 0.104 0.7 1 -1.00 1.00 1.00
|
|
- ewald2 (+vdw_dftd) 0.101 0.6 0.102 0.7 2 -1.00 0.99 0.99
|
|
- fourwf%(den) 0.091 0.6 0.091 0.6 528 -1.00 1.00 1.00
|
|
- forces 0.079 0.5 0.079 0.5 24 -1.00 0.99 0.99
|
|
- others (148) 0.340 2.2 0.361 2.3 -1 -1.00 0.94 0.94
|
|
-<END_TIMER>
|
|
|
|
- subtotal 3.278 21.0 3.296 21.1 0.99 0.99
|
|
|
|
================================================================================
|
|
|
|
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= 15.6 wall= 15.6
|
|
|
|
================================================================================
|
|
|
|
Calculation completed.
|
|
.Delivered 28 WARNINGs and 6 COMMENTs to log file.
|
|
+Overall time at end (sec) : cpu= 15.6 wall= 15.6
|