mirror of https://github.com/abinit/abinit.git
1000 lines
54 KiB
Plaintext
1000 lines
54 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 19h12 )
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- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v7_t23-t24-t25/t24.abi
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- output file -> t24.abo
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- root for input files -> t24i
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- root for output files -> t24o
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DATASET 4 : space group P1 (# 1); Bravais aP (primitive triclinic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 4.
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intxc = 0 ionmov = 0 iscf = 17 lmnmax = 22
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lnmax = 8 mgfft = 12 mpssoang = 3 mqgrid = 1000
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natom = 5 nloc_mem = 2 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 1 n1xccc = 1 ntypat = 3
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occopt = 3 xclevel = 1
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- mband = 27 mffmem = 1 mkmem = 8
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mpw = 96 nfft = 1728 nkpt = 8
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 16 nfftf = 4096
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================================================================================
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P This job should need less than 5.949 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.318 Mbytes ; DEN or POT disk file : 0.033 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 = 10
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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 7.2605000000E+00 7.2605000000E+00 7.2605000000E+00 Bohr
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amu 5.09415000E+01 8.76200000E+01 1.59994000E+01
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dmatpuopt 1
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ecut 3.00000000E+00 Hartree
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ecuteps 3.00000000E+00 Hartree
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ecutwfn 3.00000000E+00 Hartree
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- fftalg 512
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fftgw 0
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f4of2_sla 0.00000000E+00 0.00000000E+00 0.00000000E+00
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inclvkb 0
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istwfk 1 1 1 1 1 1 1 1
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ixc 7
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jdtset 4
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kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
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5.00000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 5.00000000E-01 0.00000000E+00
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5.00000000E-01 5.00000000E-01 0.00000000E+00
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0.00000000E+00 0.00000000E+00 5.00000000E-01
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5.00000000E-01 0.00000000E+00 5.00000000E-01
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0.00000000E+00 5.00000000E-01 5.00000000E-01
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5.00000000E-01 5.00000000E-01 5.00000000E-01
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kptrlatt 2 0 0 0 2 0 0 0 2
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kptrlen 1.45210000E+01
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kssform 3
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lpawu 2 -1 -1
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P mkmem 8
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mqgrid 1000
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mqgriddg 1000
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natom 5
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nband 27
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ndtset 1
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nfreqim 0
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nfreqre 1
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ngfft 12 12 12
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ngfftdg 16 16 16
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nkpt 8
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nline 5
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nnsclo 2
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npweps 93
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npwwfn 93
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nstep 15
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nsym 1
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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 1.000000 0.000000 0.000000 0.000000
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0.000000 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 2.000000 2.000000
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2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
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0.000000 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 2.000000 2.000000
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2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
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0.000000 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 2.000000 2.000000
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2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
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0.000000 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 2.000000 2.000000
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2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
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0.000000 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 2.000000 2.000000
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2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
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0.000000 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 2.000000 2.000000
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2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
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0.000000 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 2.000000 2.000000
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2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000
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occopt 3
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optdriver 3
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pawecutdg 5.00000000E+00 Hartree
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plowan_bandi 21
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plowan_bandf 25
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plowan_compute 10
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plowan_natom 1
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plowan_nt 1
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plowan_realspace 1
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plowan_it4 0 0 0
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plowan_iatom4 1
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plowan_nbl4 1
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plowan_lcalc4 2
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plowan_projcalc4 7
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ppmodel 3
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spgroup 1
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tolvrs 1.00000000E-10
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tsmear 3.67490000E-03 Hartree
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typat 1 2 3 3 3
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ucrpa 1
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ucrpa_bands 21 25
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usepawu 1
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useylm 1
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wtk 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
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0.12500 0.12500
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xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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1.9210455615E+00 1.9210455615E+00 1.9210455615E+00
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1.9210455615E+00 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 1.9210455615E+00 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 1.9210455615E+00
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xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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3.6302500000E+00 3.6302500000E+00 3.6302500000E+00
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3.6302500000E+00 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 3.6302500000E+00 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 3.6302500000E+00
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xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
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5.0000000000E-01 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 5.0000000000E-01 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 5.0000000000E-01
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znucl 23.00000 38.00000 8.00000
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================================================================================
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chkinp: Checking input parameters for consistency, jdtset= 4.
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================================================================================
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== DATASET 4 ==================================================================
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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: 4, }
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dimensions: {natom: 5, nkpt: 8, mband: 27, nsppol: 1, nspinor: 1, nspden: 1, mpw: 96, }
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cutoff_energies: {ecut: 3.0, pawecutdg: 5.0, }
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electrons: {nelect: 4.10000000E+01, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 3.67490000E-03, }
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meta: {optdriver: 3, gwcalctyp: 0, }
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...
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Exchange-correlation functional for the present dataset will be:
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LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
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Citation for XC functional:
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J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
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SCREENING: Calculation of the susceptibility and dielectric matrices
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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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cRPA Calculation: The calculation of the polarisability is constrained (ucrpa/=0)
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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)= 7.2605000 0.0000000 0.0000000 G(1)= 0.1377316 0.0000000 0.0000000
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R(2)= 0.0000000 7.2605000 0.0000000 G(2)= 0.0000000 0.1377316 0.0000000
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R(3)= 0.0000000 0.0000000 7.2605000 G(3)= 0.0000000 0.0000000 0.1377316
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Unit cell volume ucvol= 3.8273624E+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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--- 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/23v.paw
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- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/23v.paw
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- Paw atomic data for element V - Generated by AtomPAW + AtomPAW2Abinit v3.2.0
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- 23.00000 13.00000 20070917 znucl, zion, pspdat
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7 7 2 0 1505 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
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Pseudopotential format is: paw3
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basis_size (lnmax)= 8 (lmn_size= 22), orbitals= 0 0 0 1 1 1 2 2
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Spheres core radius: rc_sph= 2.35000000
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3 radial meshes are used:
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- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1505 , AA= 0.26380E-03 BB= 0.60673E-02
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- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size=1500 , AA= 0.26380E-03 BB= 0.60673E-02
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- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size=1738 , AA= 0.26380E-03 BB= 0.60673E-02
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Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
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Radius for shape functions = 2.00701120
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Radial grid used for partial waves is grid 1
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Radial grid used for projectors is grid 2
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Radial grid used for (t)core density is grid 1
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Radial grid used for Vloc is grid 3
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Compensation charge density is taken into account in XC energy/potential
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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_mpich/trunk_merge-10.0/tests/Pspdir/38sr.paw
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- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/38sr.paw
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- Paw atomic data for element Sr - Generated by AtomPAW + AtomPAW2Abinit v3.2.0
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- 38.00000 10.00000 20070917 znucl, zion, pspdat
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7 7 2 0 1068 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
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Pseudopotential format is: paw3
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basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2
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Spheres core radius: rc_sph= 1.92519986
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4 radial meshes are used:
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- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1068 , AA= 0.22443E-03 BB= 0.85283E-02
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- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size=1063 , AA= 0.22443E-03 BB= 0.85283E-02
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- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size=1134 , AA= 0.22443E-03 BB= 0.85283E-02
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- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size=1256 , AA= 0.22443E-03 BB= 0.85283E-02
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Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
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Radius for shape functions = 1.81361893
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Radial grid used for partial waves is grid 1
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Radial grid used for projectors is grid 2
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Radial grid used for (t)core density is grid 3
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Radial grid used for Vloc is grid 4
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Compensation charge density is taken into account in XC energy/potential
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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_mpich/trunk_merge-10.0/tests/Pspdir/8o.paw
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- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/8o.paw
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- Paw atomic data for element O - Generated by AtomPAW (N. Holzwarth)
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- 8.00000 6.00000 20040423 znucl, zion, pspdat
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7 7 1 0 350 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
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Pseudopotential format is: paw2
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basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
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Spheres core radius: rc_sph= 1.41000000
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2 radial meshes are used:
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- mesh 1: r(i)=AA*exp(BB*(i-2)), size= 350 , AA= 0.72362E-05 BB= 0.35000E-01
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- mesh 2: r(i)=step*(i-1), size= 566 , step= 0.25000E-02
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Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
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Radius for shape functions = sphere core radius
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Radial grid used for partial waves is grid 1
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Radial grid used for projectors is grid 2
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Radial grid used for (t)core density is grid 1
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Radial grid used for Vloc is grid 1
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Compensation charge density is taken into account in XC energy/potential
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pspatm: atomic psp has been read and splines computed
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2.50191820E+03 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 : 8
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Reduced coordinates and weights :
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1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.12500
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2) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.12500
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3) 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.12500
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4) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.12500
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5) 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.12500
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6) 5.00000000E-01 0.00000000E+00 5.00000000E-01 0.12500
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7) 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.12500
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8) 5.00000000E-01 5.00000000E-01 5.00000000E-01 0.12500
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Together with 1 symmetry operations and time-reversal symmetry
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yields 8 points in the full Brillouin Zone.
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==== Q-mesh for the screening function ====
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Number of points in the irreducible wedge : 8
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Reduced coordinates and weights :
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1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.12500
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2) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.12500
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3) 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.12500
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4) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.12500
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5) 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.12500
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6) 5.00000000E-01 0.00000000E+00 5.00000000E-01 0.12500
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7) 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.12500
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8) 5.00000000E-01 5.00000000E-01 5.00000000E-01 0.12500
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Together with 1 symmetry operations and time-reversal symmetry
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yields 8 points in the full Brillouin Zone.
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The inverse dielectric matrix will be calculated on zero frequency only
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please note that the calculated epsilon^-1 cannot be used
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to calculate QP corrections using plasmonpole model 1
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******************************************
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DFT+U Method used: FLL
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******************************************
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=======================================================================
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== Calculation of diagonal bare Coulomb interaction on ATOMIC orbitals
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(it is assumed that the wavefunction for the first reference
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energy in PAW atomic data is an atomic eigenvalue)
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Max value of the radius in atomic data file = 2.4224
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Max value of the mesh in atomic data file = 1505
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PAW radius is = 2.3500
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PAW value of the mesh for integration is = 1500
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Integral of atomic wavefunction until rpaw = 0.8685
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For an atomic wfn truncated at rmax = 2.4224
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The norm of the wfn is = 0.8798
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The bare interaction (no renormalization) = 15.8151 eV
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The bare interaction (for a renorm. wfn ) = 20.4327 eV
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( WARNING: The radial mesh in the atomic data file is cut at 2.42
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Use XML atomic data files to compute the bare Coulomb interaction
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on a true normalized atomic wavefunction )
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For an atomic wfn truncated at rmax = 2.3500
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The norm of the wfn is = 0.8685
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The bare interaction (no renormalization) = 15.7021 eV
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The bare interaction (for a renorm. wfn ) = 20.8160 eV
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=======================================================================
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====================================
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==== Info on PAW TABulated data ====
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====================================
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******************************
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**** Atom type 1 ****
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******************************
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Number of (n,l) elements ....................... 8
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Number of (l,m,n) elements ..................... 22
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Number of (i,j) elements (packed form) ......... 36
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Max L+1 leading to non-zero Gaunt .............. 5
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Max L+1 leading to non-zero Gaunt (pawlcutd) ... 5
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lmn2_size ...................................... 253
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lmnmix_sz ...................................... 253
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Size of radial mesh ............................ 1505
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Size of radial mesh for partial waves........... 1505
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Size of radial mesh for [pseudo] core density... 1505
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Size of radial mesh for [pseudo] kin core density 0
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Size of radial mesh for pseudo valence density.. 0
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No of Q-points for tcorespl/tvalespl/tcoretauspl 1000
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No of Q-points for the radial shape functions .. 0
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Radial shape function type ..................... 2
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shape_lambda ................................... -1
|
|
Use pseudized core density ..................... 0
|
|
Option for the use of hat density in XC terms .. 1
|
|
Use DFT+U ...................................... 1
|
|
L on which U is applied ........................ 2
|
|
Use Local Exact exchange ....................... 0
|
|
Number of (i,j) elements for PAW+U or EXX ..... 3
|
|
Number of projectors on which U or EXX acts .... 2
|
|
Option interaction for PAW+U (double-counting).. 3
|
|
Use potential zero ............................. 0
|
|
Use spin-orbit coupling ........................ 0
|
|
Has Fock ...................................... 0
|
|
Has kij ...................................... 0
|
|
Has tproj ...................................... 0
|
|
Has tvale ...................................... 0
|
|
Has coretau .................................... 0
|
|
Has vhtnzc ..................................... 2
|
|
Has vhnzc ...................................... 2
|
|
Has vminushalf ................................. 0
|
|
Has nabla ...................................... 2
|
|
Has nablaphi ................................... 0
|
|
Has shapefuncg ................................. 0
|
|
Has wvl ........................................ 0
|
|
beta ............................................ -2.88421672E+01
|
|
1/q d(tNcore(q))/dq for q=0 ..................... 0.00000000E+00
|
|
d^2(tNcore(q))/dq^2 for q=0 ..................... 0.00000000E+00
|
|
1/q d(tNvale(q))/dq for q=0 ..................... 0.00000000E+00
|
|
XC energy for the core density .................. -3.29033209E+01
|
|
Lamb shielding due to core density .............. 0.00000000E+00
|
|
Radius of the PAW sphere ........................ 2.35000000E+00
|
|
Compensation charge radius (if >rshp, g(r)=0) ... 2.00701120E+00
|
|
Sigma parameter in gaussian shape function ...... 1.00000000E+99
|
|
Value of the U parameter [eV] ................... 0.00000000E+00
|
|
Value of the J parameter [eV] ................... 0.00000000E+00
|
|
|
|
******************************
|
|
**** Atom type 2 ****
|
|
******************************
|
|
Number of (n,l) elements ....................... 6
|
|
Number of (l,m,n) elements ..................... 18
|
|
Number of (i,j) elements (packed form) ......... 21
|
|
Max L+1 leading to non-zero Gaunt .............. 5
|
|
Max L+1 leading to non-zero Gaunt (pawlcutd) ... 5
|
|
lmn2_size ...................................... 171
|
|
lmnmix_sz ...................................... 171
|
|
Size of radial mesh ............................ 1068
|
|
Size of radial mesh for partial waves........... 1068
|
|
Size of radial mesh for [pseudo] core density... 1068
|
|
Size of radial mesh for [pseudo] kin core density 0
|
|
Size of radial mesh for pseudo valence density.. 0
|
|
No of Q-points for tcorespl/tvalespl/tcoretauspl 1000
|
|
No of Q-points for the radial shape functions .. 0
|
|
Radial shape function type ..................... 2
|
|
shape_lambda ................................... -1
|
|
Use pseudized core density ..................... 1
|
|
Option for the use of hat density in XC terms .. 1
|
|
Use DFT+U ...................................... 0
|
|
Use Local Exact exchange ....................... 0
|
|
Use potential zero ............................. 0
|
|
Use spin-orbit coupling ........................ 0
|
|
Has Fock ...................................... 0
|
|
Has kij ...................................... 0
|
|
Has tproj ...................................... 0
|
|
Has tvale ...................................... 0
|
|
Has coretau .................................... 0
|
|
Has vhtnzc ..................................... 2
|
|
Has vhnzc ...................................... 2
|
|
Has vminushalf ................................. 0
|
|
Has nabla ...................................... 2
|
|
Has nablaphi ................................... 0
|
|
Has shapefuncg ................................. 0
|
|
Has wvl ........................................ 0
|
|
beta ............................................ -1.87106531E+01
|
|
1/q d(tNcore(q))/dq for q=0 ..................... -1.42360757E+00
|
|
d^2(tNcore(q))/dq^2 for q=0 ..................... 1.00000000E+00
|
|
1/q d(tNvale(q))/dq for q=0 ..................... 0.00000000E+00
|
|
XC energy for the core density .................. -9.52267377E+01
|
|
Lamb shielding due to core density .............. 0.00000000E+00
|
|
Radius of the PAW sphere ........................ 1.92519986E+00
|
|
Compensation charge radius (if >rshp, g(r)=0) ... 1.81361893E+00
|
|
Sigma parameter in gaussian shape function ...... 1.00000000E+99
|
|
|
|
******************************
|
|
**** Atom type 3 ****
|
|
******************************
|
|
Number of (n,l) elements ....................... 4
|
|
Number of (l,m,n) elements ..................... 8
|
|
Number of (i,j) elements (packed form) ......... 10
|
|
Max L+1 leading to non-zero Gaunt .............. 3
|
|
Max L+1 leading to non-zero Gaunt (pawlcutd) ... 3
|
|
lmn2_size ...................................... 36
|
|
lmnmix_sz ...................................... 36
|
|
Size of radial mesh ............................ 350
|
|
Size of radial mesh for partial waves........... 350
|
|
Size of radial mesh for [pseudo] core density... 350
|
|
Size of radial mesh for [pseudo] kin core density 0
|
|
Size of radial mesh for pseudo valence density.. 0
|
|
No of Q-points for tcorespl/tvalespl/tcoretauspl 1000
|
|
No of Q-points for the radial shape functions .. 0
|
|
Radial shape function type ..................... 2
|
|
shape_lambda ................................... -1
|
|
Use pseudized core density ..................... 1
|
|
Option for the use of hat density in XC terms .. 1
|
|
Use DFT+U ...................................... 0
|
|
Use Local Exact exchange ....................... 0
|
|
Use potential zero ............................. 0
|
|
Use spin-orbit coupling ........................ 0
|
|
Has Fock ...................................... 0
|
|
Has kij ...................................... 0
|
|
Has tproj ...................................... 0
|
|
Has tvale ...................................... 0
|
|
Has coretau .................................... 0
|
|
Has vhtnzc ..................................... 2
|
|
Has vhnzc ...................................... 2
|
|
Has vminushalf ................................. 0
|
|
Has nabla ...................................... 2
|
|
Has nablaphi ................................... 0
|
|
Has shapefuncg ................................. 0
|
|
Has wvl ........................................ 0
|
|
beta ............................................ -9.16767837E+00
|
|
1/q d(tNcore(q))/dq for q=0 ..................... -4.39028038E-03
|
|
d^2(tNcore(q))/dq^2 for q=0 ..................... 1.00000000E+00
|
|
1/q d(tNvale(q))/dq for q=0 ..................... 0.00000000E+00
|
|
XC energy for the core density .................. -4.21978264E+00
|
|
Lamb shielding due to core density .............. 0.00000000E+00
|
|
Radius of the PAW sphere ........................ 1.41000013E+00
|
|
Compensation charge radius (if >rshp, g(r)=0) ... 1.41000013E+00
|
|
Sigma parameter in gaussian shape function ...... 1.00000000E+99
|
|
|
|
- screening: taking advantage of time-reversal symmetry
|
|
- Maximum band index for partially occupied states nbvw = 23
|
|
- Remaining bands to be divided among processors nbcw = 4
|
|
- Number of bands treated by each node ~4
|
|
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close...
|
|
Compensation charge over spherical meshes = 4.289884206919401
|
|
Compensation charge over fine fft grid = 4.286717782763478
|
|
|
|
|
|
Total number of electrons per unit cell = 39.1663 (Spherical mesh), 39.1631 (FFT mesh)
|
|
average of density, n = 0.102332
|
|
r_s = 1.3263
|
|
omega_plasma = 30.8576 [eV]
|
|
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1
|
|
-1.99928 0.49445 -2.92041 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.49445 0.15810 -1.47970 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-2.92041 -1.47970 15.71592 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -1.66703 0.00000 0.00000 0.18910 0.00000 0.00000 -0.19665 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -1.66703 0.00000 0.00000 0.18910 0.00000 0.00000 -0.19665 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -1.66703 0.00000 0.00000 0.18910 0.00000 0.00000 -0.19665 ...
|
|
0.00000 0.00000 0.00000 0.18910 0.00000 0.00000 0.02533 0.00000 0.00000 -0.12735 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.18910 0.00000 0.00000 0.02533 0.00000 0.00000 -0.12735 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.18910 0.00000 0.00000 0.02533 0.00000 0.00000 -0.12735 ...
|
|
0.00000 0.00000 0.00000 -0.19665 0.00000 0.00000 -0.12735 0.00000 0.00000 2.03154 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.19665 0.00000 0.00000 -0.12735 0.00000 0.00000 2.03154 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.19665 0.00000 0.00000 -0.12735 0.00000 0.00000 2.03154 ...
|
|
... only 12 components have been written...
|
|
Atom # 5
|
|
0.14649 0.02558 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.02558 0.08224 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.84596 0.00000 0.00000 0.07377 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.84801 0.00000 0.00000 0.07230 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.84596 0.00000 0.00000 0.07377
|
|
0.00000 0.00000 0.07377 0.00000 0.00000 -1.27472 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.07230 0.00000 0.00000 -1.27656 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.07377 0.00000 0.00000 -1.27472
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1
|
|
1.99000 -0.10694 -0.00120 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.10694 2.51089 0.02728 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00120 0.02728 0.00064 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 1.97991 0.00000 0.00000 0.16892 0.00000 0.00000 -0.12925 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 1.97991 0.00000 0.00000 0.16892 0.00000 0.00000 -0.12925 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 1.97991 0.00000 0.00000 0.16892 0.00000 0.00000 -0.12925 ...
|
|
0.00000 -0.00000 0.00000 0.16892 0.00000 0.00000 3.84626 0.00000 0.00000 0.02091 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.16892 0.00000 0.00000 3.84626 0.00000 0.00000 0.02091 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.16892 0.00000 0.00000 3.84626 0.00000 0.00000 0.02091 ...
|
|
0.00000 0.00000 0.00000 -0.12925 0.00000 0.00000 0.02091 0.00000 0.00000 0.01047 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.12925 0.00000 0.00000 0.02091 0.00000 0.00000 0.01047 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.12925 0.00000 0.00000 0.02091 0.00000 0.00000 0.01047 ...
|
|
... only 12 components have been written...
|
|
Atom # 5
|
|
1.68323 0.10827 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.10827 0.00765 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.51307 0.00000 0.00000 0.13325 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.54213 0.00000 0.00000 0.14111 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.51307 0.00000 0.00000 0.13325
|
|
0.00000 0.00000 0.13325 0.00000 0.00000 0.03469 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.14111 0.00000 0.00000 0.03693 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.13325 0.00000 0.00000 0.03469
|
|
|
|
"PAW+U" part of augmentation waves occupancies Rhoij:
|
|
Atom # 1 - L=2 ONLY
|
|
0.17981 0.00000 0.00000 0.00000 0.00000 0.11746 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.17981 0.00000 0.00000 0.00000 0.00000 0.11746 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.61073 0.00000 0.00000 0.00000 0.00000 0.17778 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.17981 0.00000 0.00000 0.00000 0.00000 0.11746 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.61073 0.00000 0.00000 0.00000 0.00000 0.17778
|
|
0.11746 0.00000 0.00000 0.00000 0.00000 0.08793 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.11746 0.00000 0.00000 0.00000 0.00000 0.08793 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.17778 0.00000 0.00000 0.00000 0.00000 0.27708 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.11746 0.00000 0.00000 0.00000 0.00000 0.08793 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.17778 0.00000 0.00000 0.00000 0.00000 0.27708
|
|
|
|
---------- DFT+U DATA ---------------------------------------------------
|
|
|
|
====== For Atom 1, occupations for correlated orbitals. lpawu = 2
|
|
|
|
|
|
== Occupation matrix for correlated orbitals:
|
|
|
|
Up component only...
|
|
0.05331 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.05331 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.21006 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.05331 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.21006
|
|
|
|
|
|
|
|
|
|
calculating chi0 at frequencies [eV] :
|
|
1 0.000000E+00 0.000000E+00
|
|
|
|
== Lower and upper values of the selected bands 21 25
|
|
== Number of atoms 1
|
|
== Atoms selected 1
|
|
== Nb of angular momenta used for each atom 1
|
|
== Value of the angular momenta for atom 1 is : 2
|
|
== Value of the projectors for atom 1 is : 7
|
|
|
|
== Lower and upper values of the selected bands 21 25
|
|
== Number of atoms 1
|
|
== Atoms selected 1
|
|
== Nb of angular momenta used for each atom 1
|
|
== Value of the angular momenta for atom 1 is : 2
|
|
== Value of the projectors for atom 1 is : 7
|
|
Reading of the Wannier weights from data.plowann
|
|
|
|
== Lower and upper values of the selected bands 21 25
|
|
== Number of atoms 1
|
|
== Atoms selected 1
|
|
== Nb of angular momenta used for each atom 1
|
|
== Value of the angular momenta for atom 1 is : 2
|
|
== Value of the projectors for atom 1 is : 7
|
|
Reconstruction of the full Brillouin Zone using data.plowann in the IBZ
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
q-point number 1 q = ( 0.000000, 0.000000, 0.000000) [r.l.u.]
|
|
--------------------------------------------------------------------------------
|
|
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000
|
|
0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000
|
|
|
|
2 0.000 -5.874 2.149 -0.023 0.065 -0.040 0.072 -0.731 -0.231
|
|
0.000 -0.000 0.000 0.049 -0.043 -0.039 0.032 0.007 -0.005
|
|
|
|
For q-point: 0.000010 0.000020 0.000030
|
|
dielectric constant = 70.4076
|
|
dielectric constant without local fields = 74.5175
|
|
|
|
Average fulfillment of the sum rule on Im[epsilon] for q-point 1 : 5.84 [%]
|
|
Heads and wings of the symmetrical epsilon^-1(G,G')
|
|
|
|
Upper and lower wings at the 1 th omega 0.0000 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.014 0.001 -0.001 0.001 -0.001 0.002 -0.002 0.004 0.001
|
|
0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.014 0.001 -0.001 0.001 -0.001 0.002 -0.002 0.004 0.001
|
|
0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
q-point number 2 q = ( 0.500000, 0.000000, 0.000000) [r.l.u.]
|
|
--------------------------------------------------------------------------------
|
|
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -7.659 -0.785 -0.328 -1.055 -1.052 -1.061 -1.060 -0.158 -0.664
|
|
-0.000 0.000 0.000 0.015 -0.002 -0.013 -0.000 0.002 0.046
|
|
|
|
2 -0.785 -5.400 0.813 -0.238 -0.147 -0.263 -0.163 -0.976 -0.456
|
|
-0.000 -0.000 0.000 0.056 -0.046 -0.045 0.035 0.013 -0.006
|
|
|
|
Average fulfillment of the sum rule on Im[epsilon] for q-point 2 : 14.84 [%]
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
q-point number 3 q = ( 0.000000, 0.500000, 0.000000) [r.l.u.]
|
|
--------------------------------------------------------------------------------
|
|
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -7.702 -1.046 -1.043 -0.768 -0.370 -1.040 -1.040 -0.167 -0.164
|
|
-0.000 -0.015 0.002 -0.000 -0.000 0.025 -0.011 -0.003 0.024
|
|
|
|
2 -1.046 -6.843 0.282 -0.244 -0.549 -0.144 -0.041 -0.508 -0.013
|
|
0.015 -0.000 -0.014 0.057 -0.043 -0.047 0.017 0.013 -0.016
|
|
|
|
Average fulfillment of the sum rule on Im[epsilon] for q-point 3 : 15.15 [%]
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
q-point number 4 q = ( 0.500000, 0.500000, 0.000000) [r.l.u.]
|
|
--------------------------------------------------------------------------------
|
|
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -7.622 -0.825 -0.221 -0.816 -0.256 -0.996 -0.997 -0.401 0.121
|
|
-0.000 -0.001 0.008 0.002 -0.008 0.009 -0.009 0.000 0.068
|
|
|
|
2 -0.825 -5.454 0.144 -0.363 0.198 -0.620 -0.551 -0.595 0.204
|
|
0.001 0.000 -0.005 0.049 -0.044 -0.046 0.020 0.018 -0.001
|
|
|
|
Average fulfillment of the sum rule on Im[epsilon] for q-point 4 : 10.25 [%]
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
q-point number 5 q = ( 0.000000, 0.000000, 0.500000) [r.l.u.]
|
|
--------------------------------------------------------------------------------
|
|
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -7.704 -1.046 -1.042 -1.031 -1.034 -0.741 -0.382 0.042 -0.036
|
|
0.000 0.014 0.000 -0.025 0.011 -0.000 0.000 -0.001 -0.003
|
|
|
|
2 -1.046 -6.850 0.247 -0.128 -0.052 -0.267 -0.532 -0.725 -0.203
|
|
-0.014 0.000 0.011 0.056 -0.027 -0.045 0.033 0.002 0.009
|
|
|
|
Average fulfillment of the sum rule on Im[epsilon] for q-point 5 : 15.24 [%]
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
q-point number 6 q = ( 0.500000, 0.000000, 0.500000) [r.l.u.]
|
|
--------------------------------------------------------------------------------
|
|
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -7.629 -0.803 -0.205 -0.974 -0.979 -0.802 -0.254 -0.323 -0.060
|
|
0.000 0.001 -0.006 -0.007 0.007 -0.001 0.006 0.031 0.004
|
|
|
|
2 -0.803 -5.431 0.105 -0.605 -0.541 -0.366 0.185 -0.968 -0.173
|
|
-0.001 -0.000 0.003 0.057 -0.032 -0.038 0.031 0.012 0.006
|
|
|
|
Average fulfillment of the sum rule on Im[epsilon] for q-point 6 : 10.31 [%]
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
q-point number 7 q = ( 0.000000, 0.500000, 0.500000) [r.l.u.]
|
|
--------------------------------------------------------------------------------
|
|
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -7.747 -0.957 -0.964 -0.811 -0.168 -0.791 -0.182 -0.376 -0.375
|
|
-0.000 -0.002 0.001 -0.006 0.016 0.005 -0.016 -0.035 0.007
|
|
|
|
2 -0.957 -6.299 0.302 -0.649 0.040 -0.642 0.064 -0.650 -0.196
|
|
0.002 0.000 0.001 0.060 -0.004 -0.050 0.002 0.019 -0.010
|
|
|
|
Average fulfillment of the sum rule on Im[epsilon] for q-point 7 : 10.48 [%]
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
q-point number 8 q = ( 0.500000, 0.500000, 0.500000) [r.l.u.]
|
|
--------------------------------------------------------------------------------
|
|
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -5.930 -0.368 -0.838 -0.382 -0.837 -0.374 -0.860 -0.413 -0.196
|
|
0.000 -0.000 0.000 -0.003 0.003 0.004 -0.002 -0.002 0.029
|
|
|
|
2 -0.368 -4.851 -0.075 -0.468 -0.102 -0.479 -0.097 -0.606 0.125
|
|
0.000 0.000 0.000 0.049 -0.013 -0.038 0.007 0.011 0.017
|
|
|
|
Average fulfillment of the sum rule on Im[epsilon] for q-point 8 : 8.28 [%]
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
acell 7.2605000000E+00 7.2605000000E+00 7.2605000000E+00 Bohr
|
|
amu 5.09415000E+01 8.76200000E+01 1.59994000E+01
|
|
dmatpuopt 1
|
|
ecut 3.00000000E+00 Hartree
|
|
ecuteps 3.00000000E+00 Hartree
|
|
ecutwfn 3.00000000E+00 Hartree
|
|
etotal4 0.0000000000E+00
|
|
fcart4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
- fftalg 512
|
|
fftgw 0
|
|
f4of2_sla 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
inclvkb 0
|
|
istwfk 1 1 1 1 1 1 1 1
|
|
ixc 7
|
|
jdtset 4
|
|
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
kptrlatt 2 0 0 0 2 0 0 0 2
|
|
kptrlen 1.45210000E+01
|
|
kssform 3
|
|
lpawu 2 -1 -1
|
|
P mkmem 8
|
|
mqgrid 1000
|
|
mqgriddg 1000
|
|
natom 5
|
|
nband 27
|
|
ndtset 1
|
|
nfreqim 0
|
|
nfreqre 1
|
|
ngfft 12 12 12
|
|
ngfftdg 16 16 16
|
|
nkpt 8
|
|
nline 5
|
|
nnsclo 2
|
|
npweps 93
|
|
npwwfn 93
|
|
nstep 15
|
|
nsym 1
|
|
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 1.000000 0.000000 0.000000 0.000000
|
|
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 2.000000 2.000000
|
|
2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
|
|
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 2.000000 2.000000
|
|
2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
|
|
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 2.000000 2.000000
|
|
2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
|
|
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 2.000000 2.000000
|
|
2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
|
|
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 2.000000 2.000000
|
|
2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
|
|
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 2.000000 2.000000
|
|
2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
|
|
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 2.000000 2.000000
|
|
2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000
|
|
occopt 3
|
|
optdriver 3
|
|
pawecutdg 5.00000000E+00 Hartree
|
|
plowan_bandi 21
|
|
plowan_bandf 25
|
|
plowan_compute 10
|
|
plowan_natom 1
|
|
plowan_nt 1
|
|
plowan_realspace 1
|
|
plowan_it4 0 0 0
|
|
plowan_iatom4 1
|
|
plowan_nbl4 1
|
|
plowan_lcalc4 2
|
|
plowan_projcalc4 7
|
|
ppmodel 3
|
|
spgroup 1
|
|
strten4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
tolvrs 1.00000000E-10
|
|
tsmear 3.67490000E-03 Hartree
|
|
typat 1 2 3 3 3
|
|
ucrpa 1
|
|
ucrpa_bands 21 25
|
|
usepawu 1
|
|
useylm 1
|
|
wtk 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
|
|
0.12500 0.12500
|
|
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.9210455615E+00 1.9210455615E+00 1.9210455615E+00
|
|
1.9210455615E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 1.9210455615E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 1.9210455615E+00
|
|
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
3.6302500000E+00 3.6302500000E+00 3.6302500000E+00
|
|
3.6302500000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 3.6302500000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 3.6302500000E+00
|
|
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
|
|
5.0000000000E-01 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 5.0000000000E-01 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 5.0000000000E-01
|
|
znucl 23.00000 38.00000 8.00000
|
|
|
|
================================================================================
|
|
|
|
The spacegroup number, the magnetic point group, and/or the number of symmetries
|
|
have changed between the initial recognition based on the input file
|
|
and a postprocessing based on the final acell, rprim, and xred.
|
|
More details in the log file.
|
|
|
|
|
|
- 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] Screened Coulomb interaction calculations: cRPA implementation and applications
|
|
- to dynamical screening and self-consistency in uranium dioxide and cerium
|
|
- B. Amadon, T. Applencourt and F. Bruneval Phys. Rev. B 89, 125110 (2014).
|
|
- Comment: Describes the cRPA implementation of the screened Coulomb interaction in PAW
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#amadon2014
|
|
-
|
|
- [2] Gamma and beta cerium: DFT+U calculations of ground-state parameters.
|
|
- B. Amadon, F. Jollet and M. Torrent, Phys. Rev. B 77, 155104 (2008).
|
|
- Comment: DFT+U calculations, usepawu/=0. Strong suggestion to cite this paper.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#amadon2008a
|
|
-
|
|
- [3] Implementation of the Projector Augmented-Wave Method in the ABINIT code.
|
|
- M. Torrent, F. Jollet, F. Bottin, G. Zerah, and X. Gonze Comput. Mat. Science 42, 337, (2008).
|
|
- Comment: PAW calculations. Strong suggestion to cite this paper.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#torrent2008
|
|
-
|
|
- [4] 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
|
|
-
|
|
- [5] 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
|
|
-
|
|
- [6] 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= 13.3 wall= 13.4
|
|
|
|
================================================================================
|
|
|
|
Calculation completed.
|
|
.Delivered 3 WARNINGs and 6 COMMENTs to log file.
|
|
+Overall time at end (sec) : cpu= 13.3 wall= 13.4
|