mirror of https://github.com/abinit/abinit.git
598 lines
35 KiB
Plaintext
598 lines
35 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 19h15 )
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- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v9_t33-t34-t35/t34.abi
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- output file -> t34.abo
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- root for input files -> t34i
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- root for output files -> t34o
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DATASET 1 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 1.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 3
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lnmax = 3 mgfft = 10 mpssoang = 2 mqgrid = 3001
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natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
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occopt = 1 xclevel = 2
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- mband = 8 mffmem = 1 mkmem = 6
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mpw = 40 nfft = 1000 nkpt = 6
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================================================================================
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P This job should need less than 0.840 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.031 Mbytes ; DEN or POT disk file : 0.010 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 5.0000000000E+00 5.0000000000E+00 5.0000000000E+00 Bohr
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amu 4.00260200E+00
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bdgw 1 8 1 8 1 8 1 8
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1 8 1 8
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diemac 1.20000000E+01
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ecut 8.00000000E+00 Hartree
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ecutsigx 8.00000000E+00 Hartree
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ecutwfn 8.00000000E+00 Hartree
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- fftalg 512
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gwcalctyp 21
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gw1rdm 2
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irdchkprdm 1
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istwfk 0 0 1 0 1 1
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ixc 11
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ixc_sigma 11
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jdtset 1
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kpt -2.50000000E-01 -2.50000000E-01 0.00000000E+00
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-2.50000000E-01 2.50000000E-01 0.00000000E+00
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5.00000000E-01 5.00000000E-01 0.00000000E+00
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-2.50000000E-01 5.00000000E-01 2.50000000E-01
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5.00000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kptgw -2.50000000E-01 -2.50000000E-01 0.00000000E+00
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-2.50000000E-01 2.50000000E-01 0.00000000E+00
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5.00000000E-01 5.00000000E-01 0.00000000E+00
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-2.50000000E-01 5.00000000E-01 2.50000000E-01
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5.00000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kptrlatt 2 -2 2 -2 2 2 -2 -2 2
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kptrlen 1.00000000E+01
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P mkmem 6
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natom 1
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nband 8
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ndtset 1
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ngfft 10 10 10
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nkpt 6
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nkptgw 6
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nomegasi 40
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npwsigx 27
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npwwfn 27
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nstep 20
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nsym 48
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ntypat 1
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occ 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000
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optdriver 4
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rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
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5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
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5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
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spgroup 225
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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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0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
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-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
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0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
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-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
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0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
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1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
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0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
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-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
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0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
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1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
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0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
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1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
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0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
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-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
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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 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
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1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
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0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
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-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
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0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
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1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
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0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
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-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
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symsigma 0
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toldfe 1.00000000E-06 Hartree
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typat 1
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wtk 0.18750 0.37500 0.09375 0.18750 0.12500 0.03125
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xangst 1.3229430215E+00 1.3229430215E+00 1.3229430215E+00
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xcart 2.5000000000E+00 2.5000000000E+00 2.5000000000E+00
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xred 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
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znucl 2.00000
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================================================================================
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chkinp: Checking input parameters for consistency, jdtset= 1.
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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: 1, nkpt: 6, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 40, }
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cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, }
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electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
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meta: {optdriver: 4, gwcalctyp: 21, }
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...
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Exchange-correlation functional for the present dataset will be:
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GGA: Perdew-Burke-Ernzerhof functional - ixc=11
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Citation for XC functional:
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J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
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SIGMA: Calculation of the GW corrections
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Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining.
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Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent.
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.Using double precision arithmetic ; gwpc = 8
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Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
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R(1)= 0.0000000 2.5000000 2.5000000 G(1)= -0.2000000 0.2000000 0.2000000
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R(2)= 2.5000000 0.0000000 2.5000000 G(2)= 0.2000000 -0.2000000 0.2000000
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R(3)= 2.5000000 2.5000000 0.0000000 G(3)= 0.2000000 0.2000000 -0.2000000
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Unit cell volume ucvol= 3.1250000E+01 bohr^3
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Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
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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/He-GGA.psp8
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- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/He-GGA.psp8
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- He ONCVPSP-3.2.3.1 r_core= 1.26476 1.13601
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- 2.00000 2.00000 170510 znucl, zion, pspdat
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8 11 1 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
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5.99000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
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nproj 2 1
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extension_switch 1
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pspatm : epsatm= 1.47060613
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--- l ekb(1:nproj) -->
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0 -3.515591 -0.802262
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1 -0.679937
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pspatm: atomic psp has been read and splines computed
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2.94121225E+00 ecore*ucvol(ha*bohr**3)
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--------------------------------------------------------------------------------
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==== K-mesh for the wavefunctions ====
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Number of points in the irreducible wedge : 6
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Reduced coordinates and weights :
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1) -2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.18750
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2) -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.37500
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3) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.09375
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4) -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.18750
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5) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.12500
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6) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.03125
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Together with 48 symmetry operations and time-reversal symmetry
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yields 32 points in the full Brillouin Zone.
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==== Q-mesh for screening function ====
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Number of points in the irreducible wedge : 6
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Reduced coordinates and weights :
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1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.03125
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2) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.09375
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3) 5.00000000E-01 2.50000000E-01 2.50000000E-01 0.37500
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4) 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.12500
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5) 5.00000000E-01 -2.50000000E-01 2.50000000E-01 0.18750
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6) 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 0.18750
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Together with 48 symmetry operations and time-reversal symmetry
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yields 32 points in the full Brillouin Zone.
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setmesh: FFT mesh size selected = 9x 9x 9
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total number of points = 729
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Number of electrons calculated from density = 2.0000; Expected = 2.0000
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average of density, n = 0.064000
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r_s = 1.5509
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omega_plasma = 24.4031 [eV]
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rdqps: reading QP wavefunctions of the previous step
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looking for file t34i_DS1_QPS
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file not found, 1st iteration initialized with KS eigenelements
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Number of electrons calculated from density = 2.0000; Expected = 2.0000
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average of density, n = 0.064000
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r_s = 1.5509
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omega_plasma = 24.4031 [eV]
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--------------------------------------------------------------------------------
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QP results after the unitary transformation in the KS subspace:
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Number of electrons = 2.0000
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QP Band energy [Ha] = -7.95592502835264E-01
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QP Hartree energy [Ha] = 3.53069363469165E-01
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--------------------------------------------------------------------------------
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=== KS Band Gaps ===
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>>>> For spin 1
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Minimum direct gap = 19.0877 [eV], located at k-point : 0.5000 0.0000 0.0000
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Fundamental gap = 16.2302 [eV], Top of valence bands at : -0.2500 0.5000 0.2500
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Bottom of conduction at : 0.5000 0.0000 0.0000
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SIGMA fundamental parameters:
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ANALYTIC CONTINUATION
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number of plane-waves for SigmaX 27
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number of plane-waves for SigmaC and W 15
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number of plane-waves for wavefunctions 27
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number of bands 8
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number of independent spin polarizations 1
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number of spinorial components 1
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number of k-points in IBZ 6
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number of q-points in IBZ 6
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number of symmetry operations 48
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number of k-points in BZ 32
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number of q-points in BZ 32
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number of frequencies for dSigma/dE 9
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frequency step for dSigma/dE [eV] 0.25
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number of omega for Sigma on real axis 0
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max omega for Sigma on real axis [eV] 0.00
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zcut for avoiding poles [eV] 0.10
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number of imaginary frequencies for Sigma 40
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EPSILON^-1 parameters (SCR file):
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dimension of the eps^-1 matrix on file 15
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dimension of the eps^-1 matrix used 15
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number of plane-waves for wavefunctions 27
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number of bands 8
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number of q-points in IBZ 6
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number of frequencies 121
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number of real frequencies 1
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number of imag frequencies 120
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Self-Consistent on Energies and Wavefunctions
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Bands used for the GW 1RDM arrays 1 8
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number of imaginary frequencies for Sigma_c 40
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Computing the 1-RDM correction for Sx-Vxc and k-point: 0.50000 0.50000 0.00000
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from band 1 to band 8
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Occs. after updating with Sx-Vxc corr. at k-point: 0.50000 0.50000 0.00000
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2.00054 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00054
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Total occ. from band 1 to 8 at current k-point: 2.00000
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Computing the 1-RDM correction for Sx-Vxc and k-point: -0.25000 0.50000 0.25000
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from band 1 to band 8
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Occs. after updating with Sx-Vxc corr. at k-point: -0.25000 0.50000 0.25000
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2.00021 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00021
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Total occ. from band 1 to 8 at current k-point: 2.00000
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Computing the 1-RDM correction for Sx-Vxc and k-point: 0.00000 0.00000 0.00000
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from band 1 to band 8
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Occs. after updating with Sx-Vxc corr. at k-point: 0.00000 0.00000 0.00000
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2.00032 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00032
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Total occ. from band 1 to 8 at current k-point: 2.00000
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Constructing Sigma_c(iw) for k = 3
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Computing the 1-RDM correction for Sc(iw) and k-point: 0.50000 0.50000 0.00000
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from band 1 to band 8
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Occs. after updating with S_c correct. at k-point: 0.50000 0.50000 0.00000
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1.98084 0.00902 0.00446 0.00413 0.00162 0.00067 0.00008 -0.00026
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Total occ. from band 1 to 8 at current k-point: 2.00055
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Constructing Sigma_c(iw) for k = 4
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Computing the 1-RDM correction for Sc(iw) and k-point: -0.25000 0.50000 0.25000
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from band 1 to band 8
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Occs. after updating with S_c correct. at k-point: -0.25000 0.50000 0.25000
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1.97970 0.00668 0.00665 0.00512 0.00054 0.00047 0.00028 0.00028
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Total occ. from band 1 to 8 at current k-point: 1.99971
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Constructing Sigma_c(iw) for k = 6
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Computing the 1-RDM correction for Sc(iw) and k-point: 0.00000 0.00000 0.00000
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from band 1 to band 8
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Occs. after updating with S_c correct. at k-point: 0.00000 0.00000 0.00000
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1.98098 0.00748 0.00250 0.00249 0.00245 0.00024 0.00024 0.00023
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Total occ. from band 1 to 8 at current k-point: 1.99659
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Total averaged occ. from all k-points: 2.00001
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Computing band corrections Delta eik (eV)
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-----------------------------------------
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Band corrections Delta eik = <KS_i|K[NO]-a*K[KS]+vH[NO]-vH[KS]-Vxc[KS]|KS_i> and eik^new = eik^GS + Delta eik
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-----------------------------------------------------------------------------------------------------------------------------
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k-point band eik^GS eik^new Delta eik K[NO] a*K[KS] Vxc[KS] vH[NO] vH[KS]
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1 1 -13.494 -22.361 -8.867 -23.715 0.000 -15.021 6.895 7.067
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1 2 20.020 26.737 6.717 -5.715 0.000 -12.534 3.803 3.904
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1 3 37.903 45.674 7.771 -2.895 0.000 -10.685 0.968 0.986
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1 4 37.903 45.676 7.773 -2.894 0.000 -10.685 0.968 0.986
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1 5 41.850 48.800 6.949 -1.432 0.000 -8.337 -2.118 -2.163
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1 6 42.088 49.025 6.937 -1.237 0.000 -8.122 -1.920 -1.971
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1 7 65.684 75.260 9.575 -2.616 0.000 -12.271 3.210 3.290
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1 8 77.541 87.082 9.541 -1.883 0.000 -11.466 2.013 2.055
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-----------------------------------------------------------------------------------------------------------------------------
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k-point band eik^GS eik^new Delta eik K[NO] a*K[KS] Vxc[KS] vH[NO] vH[KS]
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2 1 -11.110 -19.362 -8.252 -24.630 0.000 -16.607 9.106 9.335
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2 2 14.098 20.169 6.072 -4.556 0.000 -10.661 1.125 1.158
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2 3 23.721 30.411 6.689 -2.905 0.000 -9.583 -0.275 -0.286
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2 4 40.528 47.715 7.187 -1.760 0.000 -8.929 -0.995 -1.013
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2 5 42.660 50.949 8.289 -2.987 0.000 -11.313 1.753 1.789
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2 6 57.976 66.182 8.207 -2.011 0.000 -10.238 0.549 0.569
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2 7 63.769 72.284 8.515 -1.775 0.000 -10.297 0.279 0.287
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2 8 65.601 74.041 8.440 -1.723 0.000 -10.168 0.376 0.381
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-----------------------------------------------------------------------------------------------------------------------------
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k-point band eik^GS eik^new Delta eik K[NO] a*K[KS] Vxc[KS] vH[NO] vH[KS]
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3 1 -8.842 -16.486 -7.643 -25.756 0.000 -18.408 11.613 11.907
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3 2 13.077 18.931 5.855 -3.622 0.000 -9.461 -0.416 -0.431
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3 3 26.978 33.563 6.585 -1.980 0.000 -8.535 -1.862 -1.891
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3 4 32.448 39.960 7.513 -3.209 0.000 -10.742 1.047 1.068
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3 5 32.448 39.964 7.517 -3.205 0.000 -10.742 1.047 1.068
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3 6 36.662 43.527 6.864 -1.376 0.000 -8.190 -1.843 -1.893
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3 7 80.481 89.958 9.477 -1.558 0.000 -11.098 2.174 2.237
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3 8 93.508 103.210 9.701 -1.676 0.000 -11.428 1.886 1.936
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-----------------------------------------------------------------------------------------------------------------------------
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k-point band eik^GS eik^new Delta eik K[NO] a*K[KS] Vxc[KS] vH[NO] vH[KS]
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4 1 -7.657 -15.290 -7.633 -25.744 0.000 -18.401 11.517 11.808
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4 2 18.408 24.696 6.288 -3.238 0.000 -9.512 -0.356 -0.370
|
|
4 3 18.408 24.695 6.287 -3.238 0.000 -9.512 -0.356 -0.370
|
|
4 4 20.122 26.311 6.189 -2.415 0.000 -8.565 -1.896 -1.935
|
|
4 5 52.392 60.145 7.752 -1.840 0.000 -9.601 0.065 0.074
|
|
4 6 57.020 65.848 8.828 -2.542 0.000 -11.410 1.592 1.632
|
|
4 7 61.535 69.459 7.925 -1.429 0.000 -9.336 -0.543 -0.562
|
|
4 8 61.535 69.456 7.921 -1.432 0.000 -9.336 -0.543 -0.562
|
|
-----------------------------------------------------------------------------------------------------------------------------
|
|
k-point band eik^GS eik^new Delta eik K[NO] a*K[KS] Vxc[KS] vH[NO] vH[KS]
|
|
5 1 -10.515 -18.749 -8.234 -25.183 0.000 -17.198 9.902 10.151
|
|
5 2 8.573 13.964 5.391 -3.606 0.000 -8.968 -1.205 -1.233
|
|
5 3 33.715 41.277 7.562 -3.112 0.000 -10.722 1.767 1.816
|
|
5 4 45.387 54.242 8.855 -3.407 0.000 -12.327 2.999 3.063
|
|
5 5 45.387 54.255 8.868 -3.394 0.000 -12.327 2.999 3.063
|
|
5 6 52.444 59.766 7.323 -1.136 0.000 -8.415 -1.839 -1.884
|
|
5 7 52.444 59.776 7.332 -1.127 0.000 -8.415 -1.839 -1.884
|
|
5 8 53.932 60.595 6.663 -0.778 0.000 -7.371 -3.392 -3.462
|
|
-----------------------------------------------------------------------------------------------------------------------------
|
|
k-point band eik^GS eik^new Delta eik K[NO] a*K[KS] Vxc[KS] vH[NO] vH[KS]
|
|
6 1 -17.571 -27.471 -9.901 -23.901 0.000 -14.143 5.709 5.851
|
|
6 2 28.181 35.871 7.690 -5.563 0.000 -13.400 5.264 5.412
|
|
6 3 50.729 59.966 9.237 -3.261 0.000 -12.568 3.113 3.183
|
|
6 4 50.729 59.978 9.250 -3.248 0.000 -12.568 3.113 3.183
|
|
6 5 50.729 59.966 9.238 -3.260 0.000 -12.568 3.113 3.183
|
|
6 6 57.206 64.803 7.598 -1.179 0.000 -8.742 -1.140 -1.175
|
|
6 7 57.206 64.809 7.603 -1.174 0.000 -8.742 -1.140 -1.175
|
|
6 8 57.206 64.804 7.598 -1.179 0.000 -8.742 -1.140 -1.175
|
|
-----------------------------------------------------------------------------------------------------------------------------
|
|
|
|
-------------------------------------------------------------------------------------------------
|
|
Ekinetic = : 2.07061 Ha , 56.344 eV
|
|
Evext_l = : -1.34512 Ha , -36.603 eV
|
|
Evext_nl = : -0.95740 Ha , -26.052 eV
|
|
Epsp_core = : 0.09412 Ha , 2.561 eV
|
|
Ehartree = : 0.33596 Ha , 9.142 eV
|
|
Ex[SD] = : -0.90129 Ha , -24.525 eV
|
|
Exc[MBB] = : -0.97039 Ha , -26.406 eV
|
|
Enn = : -1.83394 Ha , -49.904 eV
|
|
-------------------------------------------------------------------------------------------------
|
|
Etot[SD] = : -2.53707 Ha , -69.037 eV
|
|
Etot[MBB] = : -2.60617 Ha , -70.918 eV
|
|
Vee[SD] = : -0.56533 Ha , -15.383 eV
|
|
Vee[MBB] = : -0.63443 Ha , -17.264 eV
|
|
Density = : 2.00001
|
|
Vee[SD] (= Ehartree + Ex[SD]) energy obtained using GW 1-RDM:
|
|
Vee[MBB] (= Ehartree + Exc[MBB]) energy obtained using GW 1-RDM:
|
|
-------------------------------------------------------------------------------------------------
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
acell 5.0000000000E+00 5.0000000000E+00 5.0000000000E+00 Bohr
|
|
amu 4.00260200E+00
|
|
bdgw 1 8 1 8 1 8 1 8
|
|
1 8 1 8
|
|
diemac 1.20000000E+01
|
|
ecut 8.00000000E+00 Hartree
|
|
ecutsigx 8.00000000E+00 Hartree
|
|
ecutwfn 8.00000000E+00 Hartree
|
|
etotal1 0.0000000000E+00
|
|
fcart1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
- fftalg 512
|
|
gwcalctyp 21
|
|
gw1rdm 2
|
|
irdchkprdm 1
|
|
istwfk 0 0 1 0 1 1
|
|
ixc 11
|
|
ixc_sigma 11
|
|
jdtset 1
|
|
kpt -2.50000000E-01 -2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 2.50000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
-2.50000000E-01 5.00000000E-01 2.50000000E-01
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
kptgw -2.50000000E-01 -2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 2.50000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
-2.50000000E-01 5.00000000E-01 2.50000000E-01
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
kptrlatt 2 -2 2 -2 2 2 -2 -2 2
|
|
kptrlen 1.00000000E+01
|
|
P mkmem 6
|
|
natom 1
|
|
nband 8
|
|
ndtset 1
|
|
ngfft 10 10 10
|
|
nkpt 6
|
|
nkptgw 6
|
|
nomegasi 40
|
|
npwsigx 27
|
|
npwwfn 27
|
|
nstep 20
|
|
nsym 48
|
|
ntypat 1
|
|
occ 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
optdriver 4
|
|
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
|
|
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
|
|
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
|
|
spgroup 225
|
|
strten1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
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
|
|
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
|
|
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
|
|
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
|
|
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
|
|
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
|
|
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
|
|
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
|
|
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
|
|
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
|
|
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
|
|
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
|
|
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
|
|
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
|
|
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
|
|
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
|
|
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
|
|
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
|
|
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
|
|
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
|
|
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
|
|
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
|
|
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
|
|
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
|
|
symsigma 0
|
|
toldfe 1.00000000E-06 Hartree
|
|
typat 1
|
|
wtk 0.18750 0.37500 0.09375 0.18750 0.12500 0.03125
|
|
xangst 1.3229430215E+00 1.3229430215E+00 1.3229430215E+00
|
|
xcart 2.5000000000E+00 2.5000000000E+00 2.5000000000E+00
|
|
xred 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
|
|
znucl 2.00000
|
|
|
|
================================================================================
|
|
|
|
|
|
- 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] Effect of self-consistency on quasiparticles in solids
|
|
- F. Bruneval, N. Vast, L. Reining, Phys. Rev. B 74, 045102 (2006).
|
|
- Comment: in case gwcalctyp >= 10.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#bruneval2006
|
|
-
|
|
- [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= 2.3 wall= 2.3
|
|
|
|
================================================================================
|
|
|
|
Calculation completed.
|
|
.Delivered 0 WARNINGs and 9 COMMENTs to log file.
|
|
+Overall time at end (sec) : cpu= 2.3 wall= 2.3
|