mirror of https://github.com/abinit/abinit.git
511 lines
28 KiB
Plaintext
511 lines
28 KiB
Plaintext
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.Version 10.1.4.5 of ABINIT, released Sep 2024.
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.(MPI 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 : Fri 13 Sep 2024.
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- ( at 19h07 )
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- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/tutorial_tspin_2/tspin_2.abi
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- output file -> tspin_2.abo
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- root for input files -> tspin_2i
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- root for output files -> tspin_2o
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Magnetic group, Shubnikov type IV
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Fedorov space group Pm m m (# 47)
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Magnetic Bravais lattice tP_C (primitive tetrag., C-magnetic, #24)
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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 = 0 iscf = 7 lmnmax = 6
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lnmax = 6 mgfft = 30 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 1 nsym = 16 n1xccc = 2501 ntypat = 1
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occopt = 3 xclevel = 1
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- mband = 20 mffmem = 1 mkmem = 4
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mpw = 873 nfft = 17280 nkpt = 4
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================================================================================
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P This job should need less than 11.114 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 1.068 Mbytes ; DEN or POT disk file : 0.134 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 6.6000000000E+00 6.6000000000E+00 6.6000000000E+00 Bohr
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amu 5.58470000E+01
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ecut 2.50000000E+01 Hartree
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- fftalg 512
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ixc -1012
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kpt 1.25000000E-01 1.25000000E-01 2.50000000E-01
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3.75000000E-01 1.25000000E-01 2.50000000E-01
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1.25000000E-01 3.75000000E-01 2.50000000E-01
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3.75000000E-01 3.75000000E-01 2.50000000E-01
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kptrlatt 4 0 0 0 4 0 0 0 2
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kptrlen 1.32000000E+01
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P mkmem 4
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natom 2
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nband 20
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ngfft 24 24 30
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nkpt 4
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nspden 2
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nstep 70
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nsym 16
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ntypat 1
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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 0.000000 0.000000
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0.000000 0.000000
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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 0.000000 0.000000
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0.000000 0.000000
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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 0.000000 0.000000
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0.000000 0.000000
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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 0.000000 0.000000
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0.000000 0.000000
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occopt 3
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prtdos 1
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rprim 5.0000000000E-01 -5.0000000000E-01 0.0000000000E+00
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5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
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spgroup 47
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spinat 0.0000000000E+00 0.0000000000E+00 4.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 -4.0000000000E+00
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symafm 1 -1 1 -1 1 -1 1 -1 1 -1
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1 -1 1 -1 1 -1
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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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-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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-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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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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tnons 0.0000000 0.0000000 0.0000000 0.5000000 -0.0000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.5000000 -0.0000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.5000000 -0.0000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.5000000 -0.0000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.5000000 -0.0000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.5000000 -0.0000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.5000000 -0.0000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.5000000 -0.0000000 0.5000000
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tolwfr 1.00000000E-07
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tsmear 1.00000000E-03 Hartree
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typat 1 1
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wtk 0.25000 0.25000 0.25000 0.25000
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xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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8.7314239417E-01 -8.7314239417E-01 1.7462847883E+00
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xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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1.6500000000E+00 -1.6500000000E+00 3.3000000000E+00
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xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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5.0000000000E-01 -6.5183548794E-18 5.0000000000E-01
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znucl 26.00000
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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: 2, nkpt: 4, mband: 20, nsppol: 1, nspinor: 1, nspden: 2, mpw: 873, }
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cutoff_energies: {ecut: 25.0, pawecutdg: -1.0, }
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electrons: {nelect: 3.20000000E+01, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 1.00000000E-03, }
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meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
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...
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Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
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R(1)= 3.3000000 -3.3000000 0.0000000 G(1)= 0.1515152 -0.1515152 0.0000000
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R(2)= 3.3000000 3.3000000 0.0000000 G(2)= 0.1515152 0.1515152 0.0000000
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R(3)= 0.0000000 0.0000000 6.6000000 G(3)= 0.0000000 0.0000000 0.1515152
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Unit cell volume ucvol= 1.4374800E+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= 24 24 30
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ecut(hartree)= 25.000 => boxcut(ratio)= 2.01949
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--- Pseudopotential description ------------------------------------------------
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- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/Fe.psp8
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- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/Fe.psp8
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- Fe ONCVPSP-3.3.0 r_core= 1.26437 1.20546 1.56719
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- 26.00000 16.00000 171102 znucl, zion, pspdat
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8 -1012 2 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
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5.99000000000000 3.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
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nproj 2 2 2
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extension_switch 1
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pspatm : epsatm= 15.14527328
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--- l ekb(1:nproj) -->
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0 10.102794 1.450128
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1 1.554943 -0.538064
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2 -5.598275 -2.050812
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pspatm: atomic psp has been read and splines computed
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9.69297490E+02 ecore*ucvol(ha*bohr**3)
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--------------------------------------------------------------------------------
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_setup2: Arith. and geom. avg. npw (full set) are 861.250 861.219
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================================================================================
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--- !BeginCycle
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iteration_state: {dtset: 1, }
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solver: {iscf: 7, nstep: 70, nline: 4, wfoptalg: 0, }
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tolerances: {tolwfr: 1.00E-07, }
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...
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iter Etot(hartree) deltaE(h) residm vres2
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ETOT 1 -249.41969413612 -2.494E+02 1.823E-01 2.806E+02
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ETOT 2 -249.45328362526 -3.359E-02 3.962E-03 6.592E+02
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ETOT 3 -249.72496424002 -2.717E-01 3.508E-03 1.797E+00
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ETOT 4 -249.72799524518 -3.031E-03 2.532E-04 5.244E-01
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ETOT 5 -249.72898140553 -9.862E-04 2.372E-04 2.880E-01
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ETOT 6 -249.72965822478 -6.768E-04 6.896E-05 5.518E-02
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ETOT 7 -249.72992295706 -2.647E-04 7.060E-05 2.178E-03
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ETOT 8 -249.72993190733 -8.950E-06 1.543E-05 1.001E-04
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ETOT 9 -249.72993197146 -6.413E-08 1.764E-05 1.821E-05
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ETOT 10 -249.72993197758 -6.128E-09 5.455E-06 2.780E-06
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ETOT 11 -249.72993197828 -6.953E-10 1.144E-05 2.753E-07
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ETOT 12 -249.72993197834 -6.585E-11 3.661E-06 1.565E-08
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ETOT 13 -249.72993197836 -1.941E-11 7.890E-06 4.240E-10
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ETOT 14 -249.72993197836 2.416E-12 2.551E-06 9.990E-12
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ETOT 15 -249.72993197836 2.842E-12 5.523E-06 6.572E-13
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ETOT 16 -249.72993197836 -1.592E-12 1.791E-06 1.828E-13
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ETOT 17 -249.72993197836 -2.103E-12 3.877E-06 5.763E-14
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ETOT 18 -249.72993197836 -4.263E-13 1.259E-06 6.942E-15
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ETOT 19 -249.72993197836 -1.251E-12 2.723E-06 6.719E-14
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ETOT 20 -249.72993197836 7.105E-13 8.851E-07 9.248E-14
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ETOT 21 -249.72993197837 -2.473E-12 1.911E-06 1.088E-13
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ETOT 22 -249.72993197837 -5.969E-13 6.216E-07 2.516E-14
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ETOT 23 -249.72993197836 1.535E-12 1.341E-06 7.404E-14
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ETOT 24 -249.72993197836 -2.842E-14 4.362E-07 8.320E-14
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ETOT 25 -249.72993197836 2.018E-12 9.401E-07 3.192E-13
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ETOT 26 -249.72993197836 -1.137E-12 3.059E-07 1.726E-13
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ETOT 27 -249.72993197837 -2.899E-12 6.590E-07 2.506E-13
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ETOT 28 -249.72993197836 2.103E-12 2.144E-07 1.808E-13
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ETOT 29 -249.72993197836 6.253E-12 4.617E-07 2.680E-13
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ETOT 30 -249.72993197837 -7.219E-12 1.502E-07 2.228E-13
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ETOT 31 -249.72993197836 1.336E-12 3.235E-07 2.531E-13
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ETOT 32 -249.72993197837 -2.018E-12 1.052E-07 2.547E-13
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ETOT 33 -249.72993197836 6.196E-12 9.746E-08 3.156E-13
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At SCF step 33 max residual= 9.75E-08 < tolwfr= 1.00E-07 =>converged.
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Cartesian components of stress tensor (hartree/bohr^3)
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sigma(1 1)= 2.19972622E-02 sigma(3 2)= 0.00000000E+00
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sigma(2 2)= 2.19972622E-02 sigma(3 1)= 0.00000000E+00
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sigma(3 3)= 1.89413504E-02 sigma(2 1)= 9.02722562E-04
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--- !ResultsGS
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iteration_state: {dtset: 1, }
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comment : Summary of ground state results
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lattice_vectors:
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- [ 3.3000000, -3.3000000, 0.0000000, ]
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- [ 3.3000000, 3.3000000, 0.0000000, ]
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- [ 0.0000000, 0.0000000, 6.6000000, ]
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lattice_lengths: [ 4.66690, 4.66690, 6.60000, ]
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lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
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lattice_volume: 1.4374800E+02
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convergence: {deltae: 6.196E-12, res2: 3.156E-13, residm: 9.746E-08, diffor: null, }
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etotal : -2.49729932E+02
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entropy : 0.00000000E+00
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fermie : 5.24702662E-01
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cartesian_stress_tensor: # hartree/bohr^3
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- [ 2.19972622E-02, 9.02722562E-04, 0.00000000E+00, ]
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- [ 9.02722562E-04, 2.19972622E-02, 0.00000000E+00, ]
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- [ 0.00000000E+00, 0.00000000E+00, 1.89413504E-02, ]
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pressure_GPa: -6.1721E+02
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xred :
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- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Fe]
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- [ 5.0000E-01, -6.5184E-18, 5.0000E-01, Fe]
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cartesian_forces: # hartree/bohr
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- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
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- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
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force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
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...
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Integrated electronic and magnetization densities in atomic spheres:
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---------------------------------------------------------------------
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Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
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Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
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1 2.00000 7.748236 6.575029 14.323265 1.173206
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2 2.00000 6.575029 7.748236 14.323265 -1.173206
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---------------------------------------------------------------------
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Sum: 14.323265 14.323265 28.646531 -0.000000
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Total magnetization (from the atomic spheres): -0.000000
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Total magnetization (exact up - dn): -0.000000
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================================================================================
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----iterations are completed or convergence reached----
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Mean square residual over all n,k,spin= 20.271E-09; max= 97.461E-09
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reduced coordinates (array xred) for 2 atoms
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0.000000000000 0.000000000000 0.000000000000
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0.500000000000 -0.000000000000 0.500000000000
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rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
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1 0.000000000000 0.000000000000 0.000000000000
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2 0.000000000000 0.000000000000 0.000000000000
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cartesian coordinates (angstrom) at end:
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1 0.00000000000000 0.00000000000000 0.00000000000000
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2 0.87314239417350 -0.87314239417350 1.74628478834700
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cartesian forces (hartree/bohr) at end:
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1 -0.00000000000000 -0.00000000000000 -0.00000000000000
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2 -0.00000000000000 -0.00000000000000 -0.00000000000000
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frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
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cartesian forces (eV/Angstrom) at end:
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1 -0.00000000000000 -0.00000000000000 -0.00000000000000
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2 -0.00000000000000 -0.00000000000000 -0.00000000000000
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frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
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length scales= 6.600000000000 6.600000000000 6.600000000000 bohr
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= 3.492569576694 3.492569576694 3.492569576694 angstroms
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prteigrs : about to open file tspin_2o_EIG
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Fermi (or HOMO) energy (hartree) = 0.52470 Average Vxc (hartree)= -0.53709
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Eigenvalues (hartree) for nkpt= 4 k points:
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kpt# 1, nband= 20, wtk= 0.25000, kpt= 0.1250 0.1250 0.2500 (reduced coord)
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-2.75606 -2.71227 -1.51270 -1.50656 -1.50211 -1.46164 -1.45614 -1.45485
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0.25613 0.34136 0.38202 0.41368 0.41915 0.46180 0.48400 0.50628
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0.52100 0.54004 0.56337 0.64500
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occupation numbers for kpt# 1
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2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
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2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
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1.95186 0.00000 0.00000 0.00000
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prteigrs : prtvol=0 or 1, do not print more k-points.
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--- !EnergyTerms
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iteration_state : {dtset: 1, }
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comment : Components of total free energy in Hartree
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kinetic : 1.11915814641076E+02
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hartree : 6.09784108291092E+01
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xc : -3.49147553286017E+01
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Ewald energy : -1.73814893681453E+02
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psp_core : 6.74303287608642E+00
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local_psp : -2.07718833040434E+02
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non_local_psp : -1.29184429510302E+01
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internal : -2.49729666655247E+02
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'-kT*entropy' : -2.65323112579037E-04
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total_energy : -2.49729931978360E+02
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total_energy_eV : -6.79549704039484E+03
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band_energy : -2.19957036441668E+01
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...
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Cartesian components of stress tensor (hartree/bohr^3)
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sigma(1 1)= 2.19972622E-02 sigma(3 2)= 0.00000000E+00
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sigma(2 2)= 2.19972622E-02 sigma(3 1)= 0.00000000E+00
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sigma(3 3)= 1.89413504E-02 sigma(2 1)= 9.02722562E-04
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-Cartesian components of stress tensor (GPa) [Pressure= -6.1721E+02 GPa]
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- sigma(1 1)= 6.47181688E+02 sigma(3 2)= 0.00000000E+00
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- sigma(2 2)= 6.47181688E+02 sigma(3 1)= 0.00000000E+00
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- sigma(3 3)= 5.57273676E+02 sigma(2 1)= 2.65590103E+01
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== END DATASET(S) ==============================================================
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================================================================================
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-outvars: echo values of variables after computation --------
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acell 6.6000000000E+00 6.6000000000E+00 6.6000000000E+00 Bohr
|
|
amu 5.58470000E+01
|
|
ecut 2.50000000E+01 Hartree
|
|
etotal -2.4972993198E+02
|
|
fcart -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
- fftalg 512
|
|
ixc -1012
|
|
kpt 1.25000000E-01 1.25000000E-01 2.50000000E-01
|
|
3.75000000E-01 1.25000000E-01 2.50000000E-01
|
|
1.25000000E-01 3.75000000E-01 2.50000000E-01
|
|
3.75000000E-01 3.75000000E-01 2.50000000E-01
|
|
kptrlatt 4 0 0 0 4 0 0 0 2
|
|
kptrlen 1.32000000E+01
|
|
P mkmem 4
|
|
natom 2
|
|
nband 20
|
|
ngfft 24 24 30
|
|
nkpt 4
|
|
nspden 2
|
|
nstep 70
|
|
nsym 16
|
|
ntypat 1
|
|
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 1.951859 0.000000
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000025 0.000000
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 1.999997 0.131903 0.000004 0.000000
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 1.916211 0.000000 0.000000
|
|
0.000000 0.000000
|
|
occopt 3
|
|
prtdos 1
|
|
rprim 5.0000000000E-01 -5.0000000000E-01 0.0000000000E+00
|
|
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
|
|
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
spgroup 47
|
|
spinat 0.0000000000E+00 0.0000000000E+00 4.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 -4.0000000000E+00
|
|
strten 2.1997262185E-02 2.1997262185E-02 1.8941350432E-02
|
|
0.0000000000E+00 0.0000000000E+00 9.0272256239E-04
|
|
symafm 1 -1 1 -1 1 -1 1 -1 1 -1
|
|
1 -1 1 -1 1 -1
|
|
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
|
|
-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
|
|
-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
|
|
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
|
|
tnons 0.0000000 0.0000000 0.0000000 0.5000000 -0.0000000 0.5000000
|
|
0.0000000 0.0000000 0.0000000 0.5000000 -0.0000000 0.5000000
|
|
0.0000000 0.0000000 0.0000000 0.5000000 -0.0000000 0.5000000
|
|
0.0000000 0.0000000 0.0000000 0.5000000 -0.0000000 0.5000000
|
|
0.0000000 0.0000000 0.0000000 0.5000000 -0.0000000 0.5000000
|
|
0.0000000 0.0000000 0.0000000 0.5000000 -0.0000000 0.5000000
|
|
0.0000000 0.0000000 0.0000000 0.5000000 -0.0000000 0.5000000
|
|
0.0000000 0.0000000 0.0000000 0.5000000 -0.0000000 0.5000000
|
|
tolwfr 1.00000000E-07
|
|
tsmear 1.00000000E-03 Hartree
|
|
typat 1 1
|
|
wtk 0.25000 0.25000 0.25000 0.25000
|
|
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
8.7314239417E-01 -8.7314239417E-01 1.7462847883E+00
|
|
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.6500000000E+00 -1.6500000000E+00 3.3000000000E+00
|
|
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
5.0000000000E-01 -6.5183548794E-18 5.0000000000E-01
|
|
znucl 26.00000
|
|
|
|
================================================================================
|
|
|
|
|
|
- Timing analysis has been suppressed with timopt=0
|
|
|
|
|
|
|
|
================================================================================
|
|
|
|
Suggested references for the acknowledgment of ABINIT usage.
|
|
|
|
The users of ABINIT have little formal obligations with respect to the ABINIT group
|
|
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
|
|
However, it is common practice in the scientific literature,
|
|
to acknowledge the efforts of people that have made the research possible.
|
|
In this spirit, please find below suggested citations of work written by ABINIT developers,
|
|
corresponding to implementations inside of ABINIT that you have used in the present run.
|
|
Note also that it will be of great value to readers of publications presenting these results,
|
|
to read papers enabling them to understand the theoretical formalism and details
|
|
of the ABINIT implementation.
|
|
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
|
|
-
|
|
- [1] Libxc: A library of exchange and correlation functionals for density functional theory.
|
|
- M.A.L. Marques, M.J.T. Oliveira, T. Burnus, Computer Physics Communications 183, 2227 (2012).
|
|
- Comment: to be cited when LibXC is used (negative value of ixc)
|
|
- Strong suggestion to cite this paper.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#marques2012
|
|
-
|
|
- [2] 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
|
|
-
|
|
- [3] Optimized norm-conserving Vanderbilt pseudopotentials.
|
|
- D.R. Hamann, Phys. Rev. B 88, 085117 (2013).
|
|
- Comment: Some pseudopotential generated using the ONCVPSP code were used.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#hamann2013
|
|
-
|
|
- [4] 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
|
|
-
|
|
- [5] 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
|
|
-
|
|
- Proc. 0 individual time (sec): cpu= 3.0 wall= 3.0
|
|
|
|
================================================================================
|
|
|
|
Calculation completed.
|
|
.Delivered 0 WARNINGs and 2 COMMENTs to log file.
|
|
+Overall time at end (sec) : cpu= 3.0 wall= 3.0
|