mirror of https://github.com/abinit/abinit.git
2461 lines
143 KiB
Plaintext
2461 lines
143 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 19h17 )
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- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v9_t207/t207.abi
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- output file -> t207.abo
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- root for input files -> t207i
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- root for output files -> t207o
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- inpspheads : Reading pseudopotential header in XML form from
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- /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pbe_std/P.xml
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- inpspheads : Reading pseudopotential header in XML form from
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- /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pbe_std/Al.xml
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invars1: COMMENT -
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With nspinor=2 and usepaw=1, pawspnorb=1 has been switched on by default.
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invars1: COMMENT -
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With nspinor=2 and usepaw=1, pawspnorb=1 has been switched on by default.
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invars1: COMMENT -
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With nspinor=2 and usepaw=1, pawspnorb=1 has been switched on by default.
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invars1: COMMENT -
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With nspinor=2 and usepaw=1, pawspnorb=1 has been switched on by default.
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DATASET 1 : 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 1.
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intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8
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lnmax = 4 mgfft = 16 mpssoang = 2 mqgrid = 3001
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natom = 2 nloc_mem = 2 nspden = 1 nspinor = 2
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nsppol = 1 nsym = 1 n1xccc = 1 ntypat = 2
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occopt = 1 xclevel = 2
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- mband = 12 mffmem = 1 mkmem = 8
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mpw = 138 nfft = 4096 nkpt = 8
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 24 nfftf = 13824
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================================================================================
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P This job should need less than 6.534 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.204 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
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================================================================================
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DATASET 2 : 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 2.
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intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8
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lnmax = 4 mgfft = 16 mpssoang = 2 mqgrid = 3001
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natom = 2 nloc_mem = 2 nspden = 1 nspinor = 2
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nsppol = 1 nsym = 1 n1xccc = 1 ntypat = 2
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occopt = 1 xclevel = 2
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- mband = 12 mffmem = 1 mkmem = 8
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mpw = 138 nfft = 4096 nkpt = 8
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 24 nfftf = 13824
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================================================================================
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P This job should need less than 6.534 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.204 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
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================================================================================
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DATASET 3 : 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 3.
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intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8
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lnmax = 4 mgfft = 16 mpssoang = 2 mqgrid = 3001
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natom = 2 nloc_mem = 2 nspden = 1 nspinor = 2
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nsppol = 1 nsym = 1 n1xccc = 1 ntypat = 2
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occopt = 1 xclevel = 2
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- mband = 12 mffmem = 1 mkmem = 8
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mpw = 138 nfft = 4096 nkpt = 8
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 24 nfftf = 13824
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================================================================================
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P This job should need less than 6.534 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.204 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
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================================================================================
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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 = 8
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lnmax = 4 mgfft = 16 mpssoang = 2 mqgrid = 3001
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natom = 2 nloc_mem = 2 nspden = 1 nspinor = 2
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nsppol = 1 nsym = 1 n1xccc = 1 ntypat = 2
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occopt = 1 xclevel = 2
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- mband = 12 mffmem = 1 mkmem = 8
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mpw = 138 nfft = 4096 nkpt = 8
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 24 nfftf = 13824
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================================================================================
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P This job should need less than 6.534 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.204 Mbytes ; DEN or POT disk file : 0.107 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 1.0000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr
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amu 3.09737620E+01 2.69815390E+01
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bandpp1 1
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bandpp2 12
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bandpp3 12
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bandpp4 12
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ecut 5.00000000E+00 Hartree
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- fftalg 512
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istwfk 1 1 1 1 1 1 1 1
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ixc -101130
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jdtset 1 2 3 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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kptopt 3
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kptrlatt 2 0 0 0 2 0 0 0 2
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kptrlen 1.41421356E+01
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P mkmem 8
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natom 2
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nband 12
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nbdbuf 4
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ndtset 4
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ngfft 16 16 16
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ngfftdg 24 24 24
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nkpt 8
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nline 8
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nspinor 2
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nstep 15
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nsym 1
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ntypat 2
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occ 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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pawcpxocc 2
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pawecutdg 1.00000000E+01 Hartree
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pawspnorb 1
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prtden 0
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prteig 0
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prtwf 0
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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 1
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spnorbscl 1.0000000000E+02
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tolvrs 1.00000000E-20
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typat 1 2
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useylm 1
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wfoptalg1 0
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wfoptalg2 14
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wfoptalg3 114
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wfoptalg4 111
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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 1.3335265656E+00 1.2938382750E+00 1.3097135913E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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xcart 2.5200000000E+00 2.4450000000E+00 2.4750000000E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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xred 2.4000000000E-01 2.5500000000E-01 2.4900000000E-01
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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znucl 15.00000 13.00000
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================================================================================
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chkinp: Checking input parameters for consistency, jdtset= 1.
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chkinp: Checking input parameters for consistency, jdtset= 2.
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chkinp: Checking input parameters for consistency, jdtset= 3.
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chkinp: Checking input parameters for consistency, jdtset= 4.
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================================================================================
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== DATASET 1 ==================================================================
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- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
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--- !DatasetInfo
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iteration_state: {dtset: 1, }
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dimensions: {natom: 2, nkpt: 8, mband: 12, nsppol: 1, nspinor: 2, nspden: 1, mpw: 138, }
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cutoff_energies: {ecut: 5.0, pawecutdg: 10.0, }
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electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
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meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
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...
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Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
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R(1)= 0.0000000 5.0000000 5.0000000 G(1)= -0.1000000 0.1000000 0.1000000
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R(2)= 5.0000000 0.0000000 5.0000000 G(2)= 0.1000000 -0.1000000 0.1000000
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R(3)= 5.0000000 5.0000000 0.0000000 G(3)= 0.1000000 0.1000000 -0.1000000
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Unit cell volume ucvol= 2.5000000E+02 bohr^3
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Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
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Coarse grid specifications (used for wave-functions):
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getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
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ecut(hartree)= 5.000 => boxcut(ratio)= 2.24794
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getcut : COMMENT -
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Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
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is sufficient for exact treatment of convolution.
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Such a large boxcut is a waste : you could raise ecut
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e.g. ecut= 6.316547 Hartrees makes boxcut=2
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Fine grid specifications (used for densities):
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getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24
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ecut(hartree)= 10.000 => boxcut(ratio)= 2.38430
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getcut : COMMENT -
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Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
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is sufficient for exact treatment of convolution.
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Such a large boxcut is a waste : you could raise ecut
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e.g. ecut= 14.212230 Hartrees makes boxcut=2
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--- Pseudopotential description ------------------------------------------------
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- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pbe_std/P.xml
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- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pbe_std/P.xml
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- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pbe_std/P.xml
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Pseudopotential format is: paw10
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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= 1.90690075
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1 radial meshes are used:
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- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=2001 , AA= 0.40634E-03 BB= 0.60952E-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 = 1.60765221
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mmax= 2001
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Radial grid used for partial waves is grid 1
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Radial grid used for projectors is grid 1
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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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Radial grid used for pseudo valence density is grid 1
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Mesh size for Vloc has been set to 1773 to avoid numerical noise.
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Compensation charge density is not 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/Psdj_paw_pbe_std/Al.xml
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- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pbe_std/Al.xml
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- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pbe_std/Al.xml
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Pseudopotential format is: paw10
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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= 1.90363307
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1 radial meshes are used:
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- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=2001 , AA= 0.46377E-03 BB= 0.60291E-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 = 1.60786206
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mmax= 2001
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Radial grid used for partial waves is grid 1
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Radial grid used for projectors is grid 1
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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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Radial grid used for pseudo valence density is grid 1
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Mesh size for Vloc has been set to 1771 to avoid numerical noise.
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Compensation charge density is not taken into account in XC energy/potential
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pspatm: atomic psp has been read and splines computed
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-2.65993774E+01 ecore*ucvol(ha*bohr**3)
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--------------------------------------------------------------------------------
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_setup2: Arith. and geom. avg. npw (full set) are 133.375 133.250
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================================================================================
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--- !BeginCycle
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iteration_state: {dtset: 1, }
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solver: {iscf: 17, nstep: 15, nline: 8, wfoptalg: 0, }
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tolerances: {tolvrs: 1.00E-20, }
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...
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iter Etot(hartree) deltaE(h) residm nres2
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ETOT 1 -8.8095101250562 -8.810E+00 8.998E-02 1.011E+00
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ETOT 2 -8.8849039904043 -7.539E-02 2.472E-05 2.983E-01
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ETOT 3 -8.8791108623356 5.793E-03 4.220E-04 7.819E-02
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ETOT 4 -8.8781629044165 9.480E-04 7.262E-05 9.178E-03
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ETOT 5 -8.8782869788965 -1.241E-04 3.991E-06 1.480E-03
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ETOT 6 -8.8783634220707 -7.644E-05 1.117E-06 2.707E-04
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ETOT 7 -8.8783662159075 -2.794E-06 1.737E-07 3.108E-05
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ETOT 8 -8.8783690578235 -2.842E-06 6.267E-09 2.967E-06
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ETOT 9 -8.8783690339229 2.390E-08 7.756E-10 4.762E-07
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ETOT 10 -8.8783690269495 6.973E-09 2.441E-10 7.521E-09
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ETOT 11 -8.8783690411502 -1.420E-08 2.089E-12 1.522E-09
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ETOT 12 -8.8783690412826 -1.325E-10 2.851E-13 1.587E-10
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ETOT 13 -8.8783690406085 6.741E-10 5.277E-14 1.487E-11
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ETOT 14 -8.8783690405115 9.699E-11 3.482E-15 2.025E-12
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ETOT 15 -8.8783690404800 3.158E-11 4.455E-16 7.441E-14
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Cartesian components of stress tensor (hartree/bohr^3)
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sigma(1 1)= -1.49429550E-04 sigma(3 2)= 3.56356883E-06
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sigma(2 2)= -1.85110541E-04 sigma(3 1)= -4.80281259E-06
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sigma(3 3)= -1.52631682E-04 sigma(2 1)= -2.97837191E-06
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scprqt: WARNING -
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nstep= 15 was not enough SCF cycles to converge;
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density residual= 7.441E-14 exceeds tolvrs= 1.000E-20
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--- !ResultsGS
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iteration_state: {dtset: 1, }
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comment : Summary of ground state results
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lattice_vectors:
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- [ 0.0000000, 5.0000000, 5.0000000, ]
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- [ 5.0000000, 0.0000000, 5.0000000, ]
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- [ 5.0000000, 5.0000000, 0.0000000, ]
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lattice_lengths: [ 7.07107, 7.07107, 7.07107, ]
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lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
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lattice_volume: 2.5000000E+02
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convergence: {deltae: 3.158E-11, res2: 7.441E-14, residm: 4.455E-16, diffor: null, }
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etotal : -8.87836904E+00
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entropy : 0.00000000E+00
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fermie : 3.13469280E-01
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cartesian_stress_tensor: # hartree/bohr^3
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- [ -1.49429550E-04, -2.97837191E-06, -4.80281259E-06, ]
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- [ -2.97837191E-06, -1.85110541E-04, 3.56356883E-06, ]
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- [ -4.80281259E-06, 3.56356883E-06, -1.52631682E-04, ]
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pressure_GPa: 4.7777E+00
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xred :
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- [ 2.4000E-01, 2.5500E-01, 2.4900E-01, P]
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- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
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cartesian_forces: # hartree/bohr
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- [ 3.48918571E-03, -5.17472814E-03, -3.40747751E-03, ]
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- [ -3.48918571E-03, 5.17472814E-03, 3.40747751E-03, ]
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force_length_stats: {min: 7.11077571E-03, max: 7.11077571E-03, mean: 7.11077571E-03, }
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...
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Integrated electronic density in atomic spheres:
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------------------------------------------------
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Atom Sphere_radius Integrated_density
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1 1.90690 2.75942762
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2 1.90363 0.83697731
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PAW TEST:
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==== Compensation charge inside spheres ============
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The following values must be close to each other ...
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Compensation charge over spherical meshes = -0.546487141769719
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Compensation charge over fine fft grid = -0.546468179874139
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==== Results concerning PAW augmentation regions ====
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Total pseudopotential strength Dij (hartree):
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Atom # 1 - Component up-up
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=== REAL PART:
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1.35791 0.00437 0.00019 0.00011 -0.00010 0.00027 0.00015 -0.00015
|
|
0.00437 28.05137 0.00072 0.00038 -0.00035 0.00572 0.00328 -0.00311
|
|
0.00019 0.00072 0.26783 0.00001 -0.00001 0.01443 0.00002 -0.00001
|
|
0.00011 0.00038 0.00001 0.26783 -0.00001 0.00002 0.01444 0.00001
|
|
-0.00010 -0.00035 -0.00001 -0.00001 0.26783 -0.00001 0.00001 0.01444
|
|
0.00027 0.00572 0.01443 0.00002 -0.00001 17.62725 0.00028 -0.00034
|
|
0.00015 0.00328 0.00002 0.01444 0.00001 0.00028 17.62661 -0.00078
|
|
-0.00015 -0.00311 -0.00001 0.00001 0.01444 -0.00034 -0.00078 17.62654
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 -0.00000 -0.06507 -0.00000 -0.00000 -0.03915
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.06507 0.00000 -0.00000 0.03915 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.03915 -0.00000 -0.00000 -0.31285
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.03915 0.00000 0.00000 0.31285 0.00000 -0.00000
|
|
Atom # 1 - Component dwn-dwn
|
|
=== REAL PART:
|
|
1.35791 0.00437 0.00019 0.00011 -0.00010 0.00027 0.00015 -0.00015
|
|
0.00437 28.05137 0.00072 0.00038 -0.00035 0.00572 0.00328 -0.00311
|
|
0.00019 0.00072 0.26783 0.00001 -0.00001 0.01443 0.00002 -0.00001
|
|
0.00011 0.00038 0.00001 0.26783 -0.00001 0.00002 0.01444 0.00001
|
|
-0.00010 -0.00035 -0.00001 -0.00001 0.26783 -0.00001 0.00001 0.01444
|
|
0.00027 0.00572 0.01443 0.00002 -0.00001 17.62725 0.00028 -0.00034
|
|
0.00015 0.00328 0.00002 0.01444 0.00001 0.00028 17.62661 -0.00078
|
|
-0.00015 -0.00311 -0.00001 0.00001 0.01444 -0.00034 -0.00078 17.62654
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 -0.00000 0.06507 -0.00000 -0.00000 0.03915
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.06507 0.00000 -0.00000 -0.03915 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.03915 -0.00000 -0.00000 0.31285
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.03915 0.00000 0.00000 -0.31285 0.00000 -0.00000
|
|
Atom # 1 - Component up-dwn
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.06507 0.00000 0.00000 0.03915
|
|
0.00000 0.00000 0.00000 -0.06507 0.00000 0.00000 -0.03915 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.03915 0.00000 0.00000 0.31285
|
|
0.00000 0.00000 0.00000 -0.03915 0.00000 0.00000 -0.31285 0.00000
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 0.06507 -0.00000 -0.00000 0.03915 -0.00000
|
|
0.00000 0.00000 -0.06507 -0.00000 -0.00000 -0.03915 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.03915 0.00000 -0.00000 0.31285 -0.00000
|
|
0.00000 0.00000 -0.03915 0.00000 0.00000 -0.31285 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
|
|
Atom # 1 - Component dwn-up
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.06507 0.00000 0.00000 -0.03915
|
|
0.00000 0.00000 0.00000 0.06507 0.00000 0.00000 0.03915 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.03915 0.00000 0.00000 -0.31285
|
|
0.00000 0.00000 0.00000 0.03915 0.00000 0.00000 0.31285 0.00000
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 0.06507 -0.00000 -0.00000 0.03915 -0.00000
|
|
0.00000 0.00000 -0.06507 -0.00000 -0.00000 -0.03915 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.03915 0.00000 -0.00000 0.31285 -0.00000
|
|
0.00000 0.00000 -0.03915 0.00000 0.00000 -0.31285 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
|
|
Atom # 2 - Component up-up
|
|
=== REAL PART:
|
|
0.32667 -0.06591 -0.00005 -0.00003 0.00003 -0.00053 -0.00026 0.00023
|
|
-0.06591 39.69657 0.00005 0.00005 -0.00005 0.00961 0.00444 -0.00367
|
|
-0.00005 0.00005 0.07396 -0.00000 0.00001 -0.16899 0.00004 -0.00005
|
|
-0.00003 0.00005 -0.00000 0.07396 0.00001 0.00004 -0.16895 -0.00011
|
|
0.00003 -0.00005 0.00001 0.00001 0.07396 -0.00005 -0.00011 -0.16895
|
|
-0.00053 0.00961 -0.16899 0.00004 -0.00005 24.75557 -0.00531 0.00626
|
|
-0.00026 0.00444 0.00004 -0.16895 -0.00011 -0.00531 24.75295 0.01292
|
|
0.00023 -0.00367 -0.00005 -0.00011 -0.16895 0.00626 0.01292 24.75269
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 -0.00000 -0.01982 -0.00000 -0.00000 0.29345
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.01982 0.00000 -0.00000 -0.29345 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.29345 -0.00000 -0.00000 -4.83255
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.29345 0.00000 0.00000 4.83255 0.00000 -0.00000
|
|
Atom # 2 - Component dwn-dwn
|
|
=== REAL PART:
|
|
0.32667 -0.06591 -0.00005 -0.00003 0.00003 -0.00053 -0.00026 0.00023
|
|
-0.06591 39.69657 0.00005 0.00005 -0.00005 0.00961 0.00444 -0.00367
|
|
-0.00005 0.00005 0.07396 -0.00000 0.00001 -0.16899 0.00004 -0.00005
|
|
-0.00003 0.00005 -0.00000 0.07396 0.00001 0.00004 -0.16895 -0.00011
|
|
0.00003 -0.00005 0.00001 0.00001 0.07396 -0.00005 -0.00011 -0.16895
|
|
-0.00053 0.00961 -0.16899 0.00004 -0.00005 24.75557 -0.00531 0.00626
|
|
-0.00026 0.00444 0.00004 -0.16895 -0.00011 -0.00531 24.75295 0.01292
|
|
0.00023 -0.00367 -0.00005 -0.00011 -0.16895 0.00626 0.01292 24.75269
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 -0.00000 0.01982 -0.00000 -0.00000 -0.29345
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.01982 0.00000 -0.00000 0.29345 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.29345 -0.00000 -0.00000 4.83255
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.29345 0.00000 0.00000 -4.83255 0.00000 -0.00000
|
|
Atom # 2 - Component up-dwn
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.01982 0.00000 0.00000 -0.29345
|
|
0.00000 0.00000 0.00000 -0.01982 0.00000 0.00000 0.29345 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.29345 0.00000 0.00000 4.83255
|
|
0.00000 0.00000 0.00000 0.29345 0.00000 0.00000 -4.83255 0.00000
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 0.01982 -0.00000 -0.00000 -0.29345 -0.00000
|
|
0.00000 0.00000 -0.01982 -0.00000 -0.00000 0.29345 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 -0.29345 0.00000 -0.00000 4.83255 -0.00000
|
|
0.00000 0.00000 0.29345 0.00000 0.00000 -4.83255 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
|
|
Atom # 2 - Component dwn-up
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.01982 0.00000 0.00000 0.29345
|
|
0.00000 0.00000 0.00000 0.01982 0.00000 0.00000 -0.29345 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.29345 0.00000 0.00000 -4.83255
|
|
0.00000 0.00000 0.00000 -0.29345 0.00000 0.00000 4.83255 0.00000
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 0.01982 -0.00000 -0.00000 -0.29345 -0.00000
|
|
0.00000 0.00000 -0.01982 -0.00000 -0.00000 0.29345 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 -0.29345 0.00000 -0.00000 4.83255 -0.00000
|
|
0.00000 0.00000 0.29345 0.00000 0.00000 -4.83255 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1 - Component dens (n)
|
|
=== REAL PART:
|
|
1.47516 0.00796 -0.00140 0.00028 -0.00065 -0.00006 -0.00002 0.00001
|
|
0.00796 0.00005 0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00000
|
|
-0.00140 0.00002 1.52377 -0.00051 -0.00187 0.00312 -0.00009 0.00008
|
|
0.00028 0.00000 -0.00051 1.51605 -0.01050 -0.00009 0.00301 0.00011
|
|
-0.00065 -0.00000 -0.00187 -0.01050 1.51529 0.00008 0.00011 0.00299
|
|
-0.00006 0.00000 0.00312 -0.00009 0.00008 0.00007 -0.00000 0.00000
|
|
-0.00002 0.00000 -0.00009 0.00301 0.00011 -0.00000 0.00007 0.00000
|
|
0.00001 -0.00000 0.00008 0.00011 0.00299 0.00000 0.00000 0.00007
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000
|
|
0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000
|
|
-0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000
|
|
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000
|
|
-0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000
|
|
Atom # 1 - Component magn (x)
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
=== IMAGINARY PART:
|
|
0.00000 -0.00000 -0.00008 0.00122 -0.00053 -0.00000 0.00001 -0.00000
|
|
0.00000 0.00000 0.00001 -0.00003 0.00001 0.00000 -0.00000 0.00000
|
|
0.00008 -0.00001 -0.00000 0.70259 -0.01897 0.00007 -0.00531 -0.00016
|
|
-0.00122 0.00003 -0.70259 0.00000 0.01272 0.00535 -0.00007 0.00011
|
|
0.00053 -0.00001 0.01897 -0.01272 -0.00000 -0.00000 -0.00003 -0.00000
|
|
0.00000 -0.00000 -0.00007 -0.00535 0.00000 -0.00000 -0.00002 -0.00000
|
|
-0.00001 0.00000 0.00531 0.00007 0.00003 0.00002 -0.00000 0.00000
|
|
0.00000 -0.00000 0.00016 -0.00011 0.00000 0.00000 -0.00000 0.00000
|
|
Atom # 1 - Component magn (y)
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
=== IMAGINARY PART:
|
|
-0.00000 0.00000 -0.00004 -0.00014 0.00005 -0.00000 0.00000 0.00000
|
|
-0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000
|
|
0.00004 -0.00000 -0.00000 0.01251 0.01290 0.00000 0.00003 0.00004
|
|
0.00014 0.00001 -0.01251 -0.00000 0.72105 -0.00011 -0.00016 -0.00519
|
|
-0.00005 0.00001 -0.01290 -0.72105 -0.00000 -0.00011 0.00520 0.00016
|
|
0.00000 -0.00000 -0.00000 0.00011 0.00011 -0.00000 0.00000 0.00000
|
|
-0.00000 0.00000 -0.00003 0.00016 -0.00520 -0.00000 -0.00000 -0.00002
|
|
-0.00000 0.00000 -0.00004 0.00519 -0.00016 -0.00000 0.00002 -0.00000
|
|
Atom # 1 - Component magn (z)
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
=== IMAGINARY PART:
|
|
0.00000 -0.00000 0.00013 0.00058 -0.00121 -0.00000 0.00001 -0.00001
|
|
0.00000 0.00000 0.00001 -0.00001 0.00003 0.00000 -0.00000 0.00000
|
|
-0.00013 -0.00001 0.00000 0.01892 -0.70424 0.00008 0.00016 0.00529
|
|
-0.00058 0.00001 -0.01892 -0.00000 -0.01304 0.00000 -0.00000 -0.00004
|
|
0.00121 -0.00003 0.70424 0.01304 -0.00000 -0.00534 0.00011 -0.00008
|
|
0.00000 -0.00000 -0.00008 -0.00000 0.00534 0.00000 0.00000 0.00002
|
|
-0.00001 0.00000 -0.00016 0.00000 -0.00011 -0.00000 -0.00000 -0.00000
|
|
0.00001 -0.00000 -0.00529 0.00004 0.00008 -0.00002 0.00000 -0.00000
|
|
Atom # 2 - Component dens (n)
|
|
=== REAL PART:
|
|
1.02725 -0.00166 0.00952 0.00310 -0.00173 -0.00002 -0.00001 0.00001
|
|
-0.00166 0.00001 -0.00002 -0.00001 0.00001 -0.00000 -0.00000 0.00000
|
|
0.00952 -0.00002 1.36946 -0.03957 0.04691 0.00183 -0.00002 0.00003
|
|
0.00310 -0.00001 -0.03957 1.34873 0.09774 -0.00002 0.00182 0.00007
|
|
-0.00173 0.00001 0.04691 0.09774 1.34666 0.00003 0.00007 0.00182
|
|
-0.00002 -0.00000 0.00183 -0.00002 0.00003 0.00001 0.00000 -0.00000
|
|
-0.00001 -0.00000 -0.00002 0.00182 0.00007 0.00000 0.00001 -0.00000
|
|
0.00001 0.00000 0.00003 0.00007 0.00182 -0.00000 -0.00000 0.00001
|
|
=== IMAGINARY PART:
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000
|
|
-0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000
|
|
Atom # 2 - Component magn (x)
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
=== IMAGINARY PART:
|
|
-0.00000 0.00000 0.00027 0.00122 -0.00032 -0.00000 0.00002 0.00000
|
|
-0.00000 0.00000 0.00002 -0.00003 -0.00000 0.00000 -0.00000 0.00000
|
|
-0.00027 -0.00002 -0.00000 0.77036 0.03365 0.00011 0.00353 -0.00008
|
|
-0.00122 0.00003 -0.77036 -0.00000 -0.01524 -0.00348 -0.00011 0.00003
|
|
0.00032 0.00000 -0.03365 0.01524 -0.00000 -0.00020 0.00009 -0.00000
|
|
0.00000 -0.00000 -0.00011 0.00348 0.00020 -0.00000 0.00001 -0.00000
|
|
-0.00002 0.00000 -0.00353 0.00011 -0.00009 -0.00001 0.00000 0.00000
|
|
-0.00000 -0.00000 0.00008 -0.00003 0.00000 0.00000 -0.00000 -0.00000
|
|
Atom # 2 - Component magn (y)
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00002 -0.00055 -0.00018 0.00000 0.00000 0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000
|
|
0.00002 0.00000 -0.00000 -0.01454 -0.01160 0.00000 -0.00009 -0.00008
|
|
0.00055 0.00001 0.01454 -0.00000 0.76619 -0.00004 -0.00028 0.00349
|
|
0.00018 0.00001 0.01160 -0.76619 -0.00000 -0.00003 -0.00349 0.00028
|
|
-0.00000 -0.00000 -0.00000 0.00004 0.00003 -0.00000 0.00000 0.00000
|
|
-0.00000 0.00000 0.00009 0.00028 0.00349 -0.00000 -0.00000 0.00001
|
|
-0.00000 0.00000 0.00008 -0.00349 -0.00028 -0.00000 -0.00001 -0.00000
|
|
Atom # 2 - Component magn (z)
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
=== IMAGINARY PART:
|
|
0.00000 0.00000 0.00062 0.00035 -0.00124 -0.00000 -0.00000 -0.00002
|
|
-0.00000 0.00000 0.00001 0.00000 0.00003 0.00000 -0.00000 0.00000
|
|
-0.00062 -0.00001 -0.00000 -0.03351 -0.76997 0.00013 0.00008 -0.00354
|
|
-0.00035 -0.00000 0.03351 -0.00000 0.01207 0.00020 -0.00000 0.00008
|
|
0.00124 -0.00003 0.76997 -0.01207 -0.00000 0.00348 0.00003 -0.00013
|
|
0.00000 -0.00000 -0.00013 -0.00020 -0.00348 -0.00000 0.00000 -0.00001
|
|
0.00000 0.00000 -0.00008 0.00000 -0.00003 -0.00000 0.00000 -0.00000
|
|
0.00002 -0.00000 0.00354 -0.00008 0.00013 0.00001 0.00000 0.00000
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 17.000E-17; max= 44.554E-17
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.240000000000 0.255000000000 0.249000000000
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 2.5250E-02; max dE/dt= 4.2502E-02; dE/dt below (all hartree)
|
|
1 0.042501572987 -0.000438685112 0.008278559738
|
|
2 -0.043320483541 0.000378396838 -0.008576864625
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 1.33352656564680 1.29383827500255 1.30971359126025
|
|
2 0.00000000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.00348918570579 -0.00517472814201 -0.00340747751073
|
|
2 -0.00348918570579 0.00517472814201 0.00340747751073
|
|
frms,max,avg= 4.1054083E-03 5.1747281E-03 -2.302E-05 5.285E-05 2.904E-05 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 0.17942112785258 -0.26609519752097 -0.17521952388302
|
|
2 -0.17942112785258 0.26609519752097 0.17521952388302
|
|
frms,max,avg= 2.1110856E-01 2.6609520E-01 -1.184E-03 2.717E-03 1.494E-03 e/A
|
|
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
|
|
= 5.291772085900 5.291772085900 5.291772085900 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.31347 Average Vxc (hartree)= -0.33992
|
|
Eigenvalues (hartree) for nkpt= 8 k points:
|
|
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.19532 -0.19532 0.07456 0.07456 0.31183 0.31183 0.31347 0.31347
|
|
0.31758 0.31758 0.39969 0.39969
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 1, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 4.21907271910526E+00
|
|
hartree : 9.72660219878957E-01
|
|
xc : -3.21247524868915E+00
|
|
Ewald energy : -8.99667321169082E+00
|
|
psp_core : -1.06397509684384E-01
|
|
local_psp : -3.21752380899953E+00
|
|
spherical_terms : 1.46296769009458E+00
|
|
total_energy : -8.87836914998508E+00
|
|
total_energy_eV : -2.41592710991026E+02
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 1, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : 5.44840872549804E-01
|
|
Ewald energy : -8.99667321169082E+00
|
|
psp_core : -1.06397509684384E-01
|
|
xc_dc : -3.84032622457787E-01
|
|
spherical_terms : 6.38934308032271E-02
|
|
total_energy_dc : -8.87836904047995E+00
|
|
total_energy_dc_eV : -2.41592708011240E+02
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.49429550E-04 sigma(3 2)= 3.56356883E-06
|
|
sigma(2 2)= -1.85110541E-04 sigma(3 1)= -4.80281259E-06
|
|
sigma(3 3)= -1.52631682E-04 sigma(2 1)= -2.97837191E-06
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 4.7777E+00 GPa]
|
|
- sigma(1 1)= -4.39636839E+00 sigma(3 2)= 1.04843797E-01
|
|
- sigma(2 2)= -5.44613924E+00 sigma(3 1)= -1.41303601E-01
|
|
- sigma(3 3)= -4.49057838E+00 sigma(2 1)= -8.76267123E-02
|
|
|
|
================================================================================
|
|
== DATASET 2 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 2, }
|
|
dimensions: {natom: 2, nkpt: 8, mband: 12, nsppol: 1, nspinor: 2, nspden: 1, mpw: 138, }
|
|
cutoff_energies: {ecut: 5.0, pawecutdg: 10.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
|
|
...
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 5.0000000 5.0000000 G(1)= -0.1000000 0.1000000 0.1000000
|
|
R(2)= 5.0000000 0.0000000 5.0000000 G(2)= 0.1000000 -0.1000000 0.1000000
|
|
R(3)= 5.0000000 5.0000000 0.0000000 G(3)= 0.1000000 0.1000000 -0.1000000
|
|
Unit cell volume ucvol= 2.5000000E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
Coarse grid specifications (used for wave-functions):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
|
|
ecut(hartree)= 5.000 => boxcut(ratio)= 2.24794
|
|
|
|
getcut : COMMENT -
|
|
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
|
|
is sufficient for exact treatment of convolution.
|
|
Such a large boxcut is a waste : you could raise ecut
|
|
e.g. ecut= 6.316547 Hartrees makes boxcut=2
|
|
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.38430
|
|
|
|
getcut : COMMENT -
|
|
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
|
|
is sufficient for exact treatment of convolution.
|
|
Such a large boxcut is a waste : you could raise ecut
|
|
e.g. ecut= 14.212230 Hartrees makes boxcut=2
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 133.375 133.250
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 2, }
|
|
solver: {iscf: 17, nstep: 15, nline: 8, wfoptalg: 14, }
|
|
tolerances: {tolvrs: 1.00E-20, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2
|
|
ETOT 1 -8.9123973802164 -8.912E+00 2.414E-11 1.535E+00
|
|
ETOT 2 -8.8801453816622 3.225E-02 2.067E-15 1.474E-01
|
|
ETOT 3 -8.8780444809477 2.101E-03 2.615E-09 1.674E-02
|
|
ETOT 4 -8.8782373749544 -1.929E-04 4.334E-10 1.480E-03
|
|
ETOT 5 -8.8783530604008 -1.157E-04 8.521E-11 1.731E-04
|
|
ETOT 6 -8.8783689512078 -1.589E-05 2.234E-11 1.975E-05
|
|
ETOT 7 -8.8783690211588 -6.995E-08 7.484E-17 8.332E-07
|
|
ETOT 8 -8.8783689997434 2.142E-08 1.766E-17 5.980E-08
|
|
ETOT 9 -8.8783690309557 -3.121E-08 6.371E-20 3.766E-09
|
|
ETOT 10 -8.8783690443424 -1.339E-08 8.958E-21 2.345E-10
|
|
ETOT 11 -8.8783690418793 2.463E-09 1.704E-21 2.009E-11
|
|
ETOT 12 -8.8783690403241 1.555E-09 1.117E-22 5.411E-13
|
|
ETOT 13 -8.8783690404029 -7.883E-11 1.244E-24 2.508E-14
|
|
ETOT 14 -8.8783690404489 -4.603E-11 2.495E-25 8.591E-16
|
|
ETOT 15 -8.8783690404483 6.111E-13 1.429E-26 6.596E-17
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.49429605E-04 sigma(3 2)= 3.56358698E-06
|
|
sigma(2 2)= -1.85110626E-04 sigma(3 1)= -4.80279554E-06
|
|
sigma(3 3)= -1.52631736E-04 sigma(2 1)= -2.97840529E-06
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 15 was not enough SCF cycles to converge;
|
|
density residual= 6.596E-17 exceeds tolvrs= 1.000E-20
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 2, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.0000000, 5.0000000, ]
|
|
- [ 5.0000000, 0.0000000, 5.0000000, ]
|
|
- [ 5.0000000, 5.0000000, 0.0000000, ]
|
|
lattice_lengths: [ 7.07107, 7.07107, 7.07107, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.5000000E+02
|
|
convergence: {deltae: 6.111E-13, res2: 6.596E-17, residm: 1.429E-26, diffor: null, }
|
|
etotal : -8.87836904E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 3.13469281E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -1.49429605E-04, -2.97840529E-06, -4.80279554E-06, ]
|
|
- [ -2.97840529E-06, -1.85110626E-04, 3.56358698E-06, ]
|
|
- [ -4.80279554E-06, 3.56358698E-06, -1.52631736E-04, ]
|
|
pressure_GPa: 4.7777E+00
|
|
xred :
|
|
- [ 2.4000E-01, 2.5500E-01, 2.4900E-01, P]
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 3.48918260E-03, -5.17472807E-03, -3.40747081E-03, ]
|
|
- [ -3.48918260E-03, 5.17472807E-03, 3.40747081E-03, ]
|
|
force_length_stats: {min: 7.11077092E-03, max: 7.11077092E-03, mean: 7.11077092E-03, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 1.90690 2.75942760
|
|
2 1.90363 0.83697733
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = -0.546487145415402
|
|
Compensation charge over fine fft grid = -0.546468177231525
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1 - Component up-up
|
|
=== REAL PART:
|
|
1.35791 0.00437 0.00019 0.00011 -0.00010 0.00027 0.00015 -0.00015
|
|
0.00437 28.05137 0.00072 0.00038 -0.00035 0.00572 0.00328 -0.00311
|
|
0.00019 0.00072 0.26783 0.00001 -0.00001 0.01443 0.00002 -0.00001
|
|
0.00011 0.00038 0.00001 0.26783 -0.00001 0.00002 0.01444 0.00001
|
|
-0.00010 -0.00035 -0.00001 -0.00001 0.26783 -0.00001 0.00001 0.01444
|
|
0.00027 0.00572 0.01443 0.00002 -0.00001 17.62725 0.00028 -0.00034
|
|
0.00015 0.00328 0.00002 0.01444 0.00001 0.00028 17.62661 -0.00078
|
|
-0.00015 -0.00311 -0.00001 0.00001 0.01444 -0.00034 -0.00078 17.62654
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 -0.00000 -0.06507 -0.00000 -0.00000 -0.03915
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.06507 0.00000 -0.00000 0.03915 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.03915 -0.00000 -0.00000 -0.31285
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.03915 0.00000 0.00000 0.31285 0.00000 -0.00000
|
|
Atom # 1 - Component dwn-dwn
|
|
=== REAL PART:
|
|
1.35791 0.00437 0.00019 0.00011 -0.00010 0.00027 0.00015 -0.00015
|
|
0.00437 28.05137 0.00072 0.00038 -0.00035 0.00572 0.00328 -0.00311
|
|
0.00019 0.00072 0.26783 0.00001 -0.00001 0.01443 0.00002 -0.00001
|
|
0.00011 0.00038 0.00001 0.26783 -0.00001 0.00002 0.01444 0.00001
|
|
-0.00010 -0.00035 -0.00001 -0.00001 0.26783 -0.00001 0.00001 0.01444
|
|
0.00027 0.00572 0.01443 0.00002 -0.00001 17.62725 0.00028 -0.00034
|
|
0.00015 0.00328 0.00002 0.01444 0.00001 0.00028 17.62661 -0.00078
|
|
-0.00015 -0.00311 -0.00001 0.00001 0.01444 -0.00034 -0.00078 17.62654
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 -0.00000 0.06507 -0.00000 -0.00000 0.03915
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.06507 0.00000 -0.00000 -0.03915 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.03915 -0.00000 -0.00000 0.31285
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.03915 0.00000 0.00000 -0.31285 0.00000 -0.00000
|
|
Atom # 1 - Component up-dwn
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.06507 0.00000 0.00000 0.03915
|
|
0.00000 0.00000 0.00000 -0.06507 0.00000 0.00000 -0.03915 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.03915 0.00000 0.00000 0.31285
|
|
0.00000 0.00000 0.00000 -0.03915 0.00000 0.00000 -0.31285 0.00000
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 0.06507 -0.00000 -0.00000 0.03915 -0.00000
|
|
0.00000 0.00000 -0.06507 -0.00000 -0.00000 -0.03915 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.03915 0.00000 -0.00000 0.31285 -0.00000
|
|
0.00000 0.00000 -0.03915 0.00000 0.00000 -0.31285 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
|
|
Atom # 1 - Component dwn-up
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.06507 0.00000 0.00000 -0.03915
|
|
0.00000 0.00000 0.00000 0.06507 0.00000 0.00000 0.03915 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.03915 0.00000 0.00000 -0.31285
|
|
0.00000 0.00000 0.00000 0.03915 0.00000 0.00000 0.31285 0.00000
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 0.06507 -0.00000 -0.00000 0.03915 -0.00000
|
|
0.00000 0.00000 -0.06507 -0.00000 -0.00000 -0.03915 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.03915 0.00000 -0.00000 0.31285 -0.00000
|
|
0.00000 0.00000 -0.03915 0.00000 0.00000 -0.31285 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
|
|
Atom # 2 - Component up-up
|
|
=== REAL PART:
|
|
0.32667 -0.06591 -0.00005 -0.00003 0.00003 -0.00053 -0.00026 0.00023
|
|
-0.06591 39.69657 0.00005 0.00005 -0.00005 0.00961 0.00444 -0.00367
|
|
-0.00005 0.00005 0.07396 -0.00000 0.00001 -0.16899 0.00004 -0.00005
|
|
-0.00003 0.00005 -0.00000 0.07396 0.00001 0.00004 -0.16895 -0.00011
|
|
0.00003 -0.00005 0.00001 0.00001 0.07396 -0.00005 -0.00011 -0.16895
|
|
-0.00053 0.00961 -0.16899 0.00004 -0.00005 24.75557 -0.00531 0.00626
|
|
-0.00026 0.00444 0.00004 -0.16895 -0.00011 -0.00531 24.75295 0.01292
|
|
0.00023 -0.00367 -0.00005 -0.00011 -0.16895 0.00626 0.01292 24.75269
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 -0.00000 -0.01982 -0.00000 -0.00000 0.29345
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.01982 0.00000 -0.00000 -0.29345 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.29345 -0.00000 -0.00000 -4.83255
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.29345 0.00000 0.00000 4.83255 0.00000 -0.00000
|
|
Atom # 2 - Component dwn-dwn
|
|
=== REAL PART:
|
|
0.32667 -0.06591 -0.00005 -0.00003 0.00003 -0.00053 -0.00026 0.00023
|
|
-0.06591 39.69657 0.00005 0.00005 -0.00005 0.00961 0.00444 -0.00367
|
|
-0.00005 0.00005 0.07396 -0.00000 0.00001 -0.16899 0.00004 -0.00005
|
|
-0.00003 0.00005 -0.00000 0.07396 0.00001 0.00004 -0.16895 -0.00011
|
|
0.00003 -0.00005 0.00001 0.00001 0.07396 -0.00005 -0.00011 -0.16895
|
|
-0.00053 0.00961 -0.16899 0.00004 -0.00005 24.75557 -0.00531 0.00626
|
|
-0.00026 0.00444 0.00004 -0.16895 -0.00011 -0.00531 24.75295 0.01292
|
|
0.00023 -0.00367 -0.00005 -0.00011 -0.16895 0.00626 0.01292 24.75269
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 -0.00000 0.01982 -0.00000 -0.00000 -0.29345
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.01982 0.00000 -0.00000 0.29345 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.29345 -0.00000 -0.00000 4.83255
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.29345 0.00000 0.00000 -4.83255 0.00000 -0.00000
|
|
Atom # 2 - Component up-dwn
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.01982 0.00000 0.00000 -0.29345
|
|
0.00000 0.00000 0.00000 -0.01982 0.00000 0.00000 0.29345 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.29345 0.00000 0.00000 4.83255
|
|
0.00000 0.00000 0.00000 0.29345 0.00000 0.00000 -4.83255 0.00000
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 0.01982 -0.00000 -0.00000 -0.29345 -0.00000
|
|
0.00000 0.00000 -0.01982 -0.00000 -0.00000 0.29345 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 -0.29345 0.00000 -0.00000 4.83255 -0.00000
|
|
0.00000 0.00000 0.29345 0.00000 0.00000 -4.83255 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
|
|
Atom # 2 - Component dwn-up
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.01982 0.00000 0.00000 0.29345
|
|
0.00000 0.00000 0.00000 0.01982 0.00000 0.00000 -0.29345 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.29345 0.00000 0.00000 -4.83255
|
|
0.00000 0.00000 0.00000 -0.29345 0.00000 0.00000 4.83255 0.00000
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 0.01982 -0.00000 -0.00000 -0.29345 -0.00000
|
|
0.00000 0.00000 -0.01982 -0.00000 -0.00000 0.29345 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 -0.29345 0.00000 -0.00000 4.83255 -0.00000
|
|
0.00000 0.00000 0.29345 0.00000 0.00000 -4.83255 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1 - Component dens (n)
|
|
=== REAL PART:
|
|
1.47516 0.00796 -0.00140 0.00028 -0.00065 -0.00006 -0.00002 0.00001
|
|
0.00796 0.00005 0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00000
|
|
-0.00140 0.00002 1.52377 -0.00051 -0.00187 0.00312 -0.00009 0.00008
|
|
0.00028 0.00000 -0.00051 1.51605 -0.01050 -0.00009 0.00301 0.00011
|
|
-0.00065 -0.00000 -0.00187 -0.01050 1.51529 0.00008 0.00011 0.00299
|
|
-0.00006 0.00000 0.00312 -0.00009 0.00008 0.00007 -0.00000 0.00000
|
|
-0.00002 0.00000 -0.00009 0.00301 0.00011 -0.00000 0.00007 0.00000
|
|
0.00001 -0.00000 0.00008 0.00011 0.00299 0.00000 0.00000 0.00007
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000
|
|
-0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000
|
|
0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000
|
|
0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Atom # 1 - Component magn (x)
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00008 0.00122 -0.00053 -0.00000 0.00001 -0.00000
|
|
0.00000 -0.00000 0.00001 -0.00003 0.00001 0.00000 -0.00000 0.00000
|
|
0.00008 -0.00001 -0.00000 0.70259 -0.01897 0.00007 -0.00531 -0.00016
|
|
-0.00122 0.00003 -0.70259 -0.00000 0.01272 0.00535 -0.00007 0.00011
|
|
0.00053 -0.00001 0.01897 -0.01272 -0.00000 -0.00000 -0.00003 -0.00000
|
|
0.00000 -0.00000 -0.00007 -0.00535 0.00000 -0.00000 -0.00002 -0.00000
|
|
-0.00001 0.00000 0.00531 0.00007 0.00003 0.00002 -0.00000 0.00000
|
|
0.00000 -0.00000 0.00016 -0.00011 0.00000 0.00000 -0.00000 0.00000
|
|
Atom # 1 - Component magn (y)
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
=== IMAGINARY PART:
|
|
-0.00000 0.00000 -0.00004 -0.00014 0.00005 -0.00000 0.00000 0.00000
|
|
-0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000
|
|
0.00004 -0.00000 -0.00000 0.01251 0.01290 0.00000 0.00003 0.00004
|
|
0.00014 0.00001 -0.01251 -0.00000 0.72105 -0.00011 -0.00016 -0.00519
|
|
-0.00005 0.00001 -0.01290 -0.72105 -0.00000 -0.00011 0.00520 0.00016
|
|
0.00000 -0.00000 -0.00000 0.00011 0.00011 -0.00000 0.00000 0.00000
|
|
-0.00000 0.00000 -0.00003 0.00016 -0.00520 -0.00000 -0.00000 -0.00002
|
|
-0.00000 0.00000 -0.00004 0.00519 -0.00016 -0.00000 0.00002 -0.00000
|
|
Atom # 1 - Component magn (z)
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
=== IMAGINARY PART:
|
|
0.00000 -0.00000 0.00013 0.00058 -0.00121 -0.00000 0.00001 -0.00001
|
|
0.00000 0.00000 0.00001 -0.00001 0.00003 0.00000 -0.00000 0.00000
|
|
-0.00013 -0.00001 -0.00000 0.01892 -0.70424 0.00008 0.00016 0.00529
|
|
-0.00058 0.00001 -0.01892 0.00000 -0.01304 0.00000 -0.00000 -0.00004
|
|
0.00121 -0.00003 0.70424 0.01304 -0.00000 -0.00534 0.00011 -0.00008
|
|
0.00000 -0.00000 -0.00008 -0.00000 0.00534 -0.00000 0.00000 0.00002
|
|
-0.00001 0.00000 -0.00016 0.00000 -0.00011 -0.00000 -0.00000 -0.00000
|
|
0.00001 -0.00000 -0.00529 0.00004 0.00008 -0.00002 0.00000 0.00000
|
|
Atom # 2 - Component dens (n)
|
|
=== REAL PART:
|
|
1.02725 -0.00166 0.00952 0.00310 -0.00173 -0.00002 -0.00001 0.00001
|
|
-0.00166 0.00001 -0.00002 -0.00001 0.00001 -0.00000 -0.00000 0.00000
|
|
0.00952 -0.00002 1.36946 -0.03957 0.04691 0.00183 -0.00002 0.00003
|
|
0.00310 -0.00001 -0.03957 1.34873 0.09774 -0.00002 0.00182 0.00007
|
|
-0.00173 0.00001 0.04691 0.09774 1.34666 0.00003 0.00007 0.00182
|
|
-0.00002 -0.00000 0.00183 -0.00002 0.00003 0.00001 0.00000 -0.00000
|
|
-0.00001 -0.00000 -0.00002 0.00182 0.00007 0.00000 0.00001 -0.00000
|
|
0.00001 0.00000 0.00003 0.00007 0.00182 -0.00000 -0.00000 0.00001
|
|
=== IMAGINARY PART:
|
|
-0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000
|
|
-0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000
|
|
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000
|
|
0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000
|
|
-0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000
|
|
-0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000
|
|
Atom # 2 - Component magn (x)
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
=== IMAGINARY PART:
|
|
-0.00000 0.00000 0.00027 0.00122 -0.00032 -0.00000 0.00002 0.00000
|
|
-0.00000 0.00000 0.00002 -0.00003 -0.00000 0.00000 -0.00000 0.00000
|
|
-0.00027 -0.00002 -0.00000 0.77036 0.03365 0.00011 0.00353 -0.00008
|
|
-0.00122 0.00003 -0.77036 0.00000 -0.01524 -0.00348 -0.00011 0.00003
|
|
0.00032 0.00000 -0.03365 0.01524 -0.00000 -0.00020 0.00009 -0.00000
|
|
0.00000 -0.00000 -0.00011 0.00348 0.00020 -0.00000 0.00001 -0.00000
|
|
-0.00002 0.00000 -0.00353 0.00011 -0.00009 -0.00001 0.00000 0.00000
|
|
-0.00000 -0.00000 0.00008 -0.00003 0.00000 0.00000 -0.00000 -0.00000
|
|
Atom # 2 - Component magn (y)
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00002 -0.00055 -0.00018 0.00000 0.00000 0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000
|
|
0.00002 0.00000 -0.00000 -0.01454 -0.01160 0.00000 -0.00009 -0.00008
|
|
0.00055 0.00001 0.01454 -0.00000 0.76619 -0.00004 -0.00028 0.00349
|
|
0.00018 0.00001 0.01160 -0.76619 -0.00000 -0.00003 -0.00349 0.00028
|
|
-0.00000 -0.00000 -0.00000 0.00004 0.00003 -0.00000 0.00000 0.00000
|
|
-0.00000 0.00000 0.00009 0.00028 0.00349 -0.00000 -0.00000 0.00001
|
|
-0.00000 0.00000 0.00008 -0.00349 -0.00028 -0.00000 -0.00001 -0.00000
|
|
Atom # 2 - Component magn (z)
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
=== IMAGINARY PART:
|
|
0.00000 0.00000 0.00062 0.00035 -0.00124 -0.00000 -0.00000 -0.00002
|
|
-0.00000 -0.00000 0.00001 0.00000 0.00003 0.00000 -0.00000 0.00000
|
|
-0.00062 -0.00001 0.00000 -0.03351 -0.76997 0.00013 0.00008 -0.00354
|
|
-0.00035 -0.00000 0.03351 -0.00000 0.01207 0.00020 -0.00000 0.00008
|
|
0.00124 -0.00003 0.76997 -0.01207 0.00000 0.00348 0.00003 -0.00013
|
|
0.00000 -0.00000 -0.00013 -0.00020 -0.00348 -0.00000 0.00000 -0.00001
|
|
0.00000 0.00000 -0.00008 0.00000 -0.00003 -0.00000 0.00000 -0.00000
|
|
0.00002 -0.00000 0.00354 -0.00008 0.00013 0.00001 0.00000 0.00000
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 56.438E-29; max= 14.294E-27
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.240000000000 0.255000000000 0.249000000000
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 2.5250E-02; max dE/dt= 4.2502E-02; dE/dt below (all hartree)
|
|
1 0.042501522698 -0.000438707467 0.008278577289
|
|
2 -0.043320466094 0.000378410425 -0.008576877394
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 1.33352656564680 1.29383827500255 1.30971359126025
|
|
2 0.00000000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.00348918260000 -0.00517472806834 -0.00340747081087
|
|
2 -0.00348918260000 0.00517472806834 0.00340747081087
|
|
frms,max,avg= 4.1054055E-03 5.1747281E-03 -2.302E-05 5.285E-05 2.905E-05 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 0.17942096814647 -0.26609519373292 -0.17521917936197
|
|
2 -0.17942096814647 0.26609519373292 0.17521917936197
|
|
frms,max,avg= 2.1110842E-01 2.6609519E-01 -1.184E-03 2.718E-03 1.494E-03 e/A
|
|
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
|
|
= 5.291772085900 5.291772085900 5.291772085900 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.31347 Average Vxc (hartree)= -0.33992
|
|
Eigenvalues (hartree) for nkpt= 8 k points:
|
|
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.19532 -0.19532 0.07456 0.07456 0.31183 0.31183 0.31347 0.31347
|
|
0.31758 0.31758 0.39969 0.39969
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 2, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 4.21907271333991E+00
|
|
hartree : 9.72660222535962E-01
|
|
xc : -3.21247524820826E+00
|
|
Ewald energy : -8.99667321169082E+00
|
|
psp_core : -1.06397509684384E-01
|
|
local_psp : -3.21752369758836E+00
|
|
spherical_terms : 1.46296768948925E+00
|
|
total_energy : -8.87836904180670E+00
|
|
total_energy_eV : -2.41592708047343E+02
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 2, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : 5.44840878973345E-01
|
|
Ewald energy : -8.99667321169082E+00
|
|
psp_core : -1.06397509684384E-01
|
|
xc_dc : -3.84032624761915E-01
|
|
spherical_terms : 6.38934267154583E-02
|
|
total_energy_dc : -8.87836904044831E+00
|
|
total_energy_dc_eV : -2.41592708010379E+02
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.49429605E-04 sigma(3 2)= 3.56358698E-06
|
|
sigma(2 2)= -1.85110626E-04 sigma(3 1)= -4.80279554E-06
|
|
sigma(3 3)= -1.52631736E-04 sigma(2 1)= -2.97840529E-06
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 4.7777E+00 GPa]
|
|
- sigma(1 1)= -4.39637003E+00 sigma(3 2)= 1.04844331E-01
|
|
- sigma(2 2)= -5.44614172E+00 sigma(3 1)= -1.41303100E-01
|
|
- sigma(3 3)= -4.49057995E+00 sigma(2 1)= -8.76276943E-02
|
|
|
|
================================================================================
|
|
== DATASET 3 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 3, }
|
|
dimensions: {natom: 2, nkpt: 8, mband: 12, nsppol: 1, nspinor: 2, nspden: 1, mpw: 138, }
|
|
cutoff_energies: {ecut: 5.0, pawecutdg: 10.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
|
|
...
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 5.0000000 5.0000000 G(1)= -0.1000000 0.1000000 0.1000000
|
|
R(2)= 5.0000000 0.0000000 5.0000000 G(2)= 0.1000000 -0.1000000 0.1000000
|
|
R(3)= 5.0000000 5.0000000 0.0000000 G(3)= 0.1000000 0.1000000 -0.1000000
|
|
Unit cell volume ucvol= 2.5000000E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
Coarse grid specifications (used for wave-functions):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
|
|
ecut(hartree)= 5.000 => boxcut(ratio)= 2.24794
|
|
|
|
getcut : COMMENT -
|
|
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
|
|
is sufficient for exact treatment of convolution.
|
|
Such a large boxcut is a waste : you could raise ecut
|
|
e.g. ecut= 6.316547 Hartrees makes boxcut=2
|
|
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.38430
|
|
|
|
getcut : COMMENT -
|
|
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
|
|
is sufficient for exact treatment of convolution.
|
|
Such a large boxcut is a waste : you could raise ecut
|
|
e.g. ecut= 14.212230 Hartrees makes boxcut=2
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 133.375 133.250
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 3, }
|
|
solver: {iscf: 17, nstep: 15, nline: 8, wfoptalg: 114, }
|
|
tolerances: {tolvrs: 1.00E-20, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2
|
|
ETOT 1 -8.9123973803143 -8.912E+00 2.186E-15 1.535E+00
|
|
ETOT 2 -8.8801453690397 3.225E-02 5.412E-20 1.474E-01
|
|
ETOT 3 -8.8780444943232 2.101E-03 5.957E-13 1.674E-02
|
|
ETOT 4 -8.8782374002710 -1.929E-04 2.344E-14 1.480E-03
|
|
ETOT 5 -8.8783531245747 -1.157E-04 3.845E-15 1.726E-04
|
|
ETOT 6 -8.8783689518403 -1.583E-05 9.243E-16 1.975E-05
|
|
ETOT 7 -8.8783690206764 -6.884E-08 4.493E-17 8.360E-07
|
|
ETOT 8 -8.8783690000520 2.062E-08 1.705E-17 6.103E-08
|
|
ETOT 9 -8.8783690311021 -3.105E-08 5.959E-20 3.709E-09
|
|
ETOT 10 -8.8783690443343 -1.323E-08 9.354E-21 2.265E-10
|
|
ETOT 11 -8.8783690418825 2.452E-09 7.707E-21 2.000E-11
|
|
ETOT 12 -8.8783690403236 1.559E-09 8.094E-21 5.387E-13
|
|
ETOT 13 -8.8783690404032 -7.965E-11 9.891E-21 2.506E-14
|
|
ETOT 14 -8.8783690404490 -4.577E-11 6.260E-21 8.828E-16
|
|
ETOT 15 -8.8783690404484 5.755E-13 9.775E-21 7.098E-17
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.49429606E-04 sigma(3 2)= 3.56358682E-06
|
|
sigma(2 2)= -1.85110627E-04 sigma(3 1)= -4.80279450E-06
|
|
sigma(3 3)= -1.52631736E-04 sigma(2 1)= -2.97840496E-06
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 15 was not enough SCF cycles to converge;
|
|
density residual= 7.098E-17 exceeds tolvrs= 1.000E-20
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 3, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.0000000, 5.0000000, ]
|
|
- [ 5.0000000, 0.0000000, 5.0000000, ]
|
|
- [ 5.0000000, 5.0000000, 0.0000000, ]
|
|
lattice_lengths: [ 7.07107, 7.07107, 7.07107, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.5000000E+02
|
|
convergence: {deltae: 5.755E-13, res2: 7.098E-17, residm: 9.775E-21, diffor: null, }
|
|
etotal : -8.87836904E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 3.13469281E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -1.49429606E-04, -2.97840496E-06, -4.80279450E-06, ]
|
|
- [ -2.97840496E-06, -1.85110627E-04, 3.56358682E-06, ]
|
|
- [ -4.80279450E-06, 3.56358682E-06, -1.52631736E-04, ]
|
|
pressure_GPa: 4.7777E+00
|
|
xred :
|
|
- [ 2.4000E-01, 2.5500E-01, 2.4900E-01, P]
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 3.48918259E-03, -5.17472819E-03, -3.40747083E-03, ]
|
|
- [ -3.48918259E-03, 5.17472819E-03, 3.40747083E-03, ]
|
|
force_length_stats: {min: 7.11077102E-03, max: 7.11077102E-03, mean: 7.11077102E-03, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 1.90690 2.75942760
|
|
2 1.90363 0.83697733
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = -0.546487145340537
|
|
Compensation charge over fine fft grid = -0.546468177235599
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1 - Component up-up
|
|
=== REAL PART:
|
|
1.35791 0.00437 0.00019 0.00011 -0.00010 0.00027 0.00015 -0.00015
|
|
0.00437 28.05137 0.00072 0.00038 -0.00035 0.00572 0.00328 -0.00311
|
|
0.00019 0.00072 0.26783 0.00001 -0.00001 0.01443 0.00002 -0.00001
|
|
0.00011 0.00038 0.00001 0.26783 -0.00001 0.00002 0.01444 0.00001
|
|
-0.00010 -0.00035 -0.00001 -0.00001 0.26783 -0.00001 0.00001 0.01444
|
|
0.00027 0.00572 0.01443 0.00002 -0.00001 17.62725 0.00028 -0.00034
|
|
0.00015 0.00328 0.00002 0.01444 0.00001 0.00028 17.62661 -0.00078
|
|
-0.00015 -0.00311 -0.00001 0.00001 0.01444 -0.00034 -0.00078 17.62654
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 -0.00000 -0.06507 -0.00000 -0.00000 -0.03915
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.06507 0.00000 -0.00000 0.03915 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.03915 -0.00000 -0.00000 -0.31285
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.03915 0.00000 0.00000 0.31285 0.00000 -0.00000
|
|
Atom # 1 - Component dwn-dwn
|
|
=== REAL PART:
|
|
1.35791 0.00437 0.00019 0.00011 -0.00010 0.00027 0.00015 -0.00015
|
|
0.00437 28.05137 0.00072 0.00038 -0.00035 0.00572 0.00328 -0.00311
|
|
0.00019 0.00072 0.26783 0.00001 -0.00001 0.01443 0.00002 -0.00001
|
|
0.00011 0.00038 0.00001 0.26783 -0.00001 0.00002 0.01444 0.00001
|
|
-0.00010 -0.00035 -0.00001 -0.00001 0.26783 -0.00001 0.00001 0.01444
|
|
0.00027 0.00572 0.01443 0.00002 -0.00001 17.62725 0.00028 -0.00034
|
|
0.00015 0.00328 0.00002 0.01444 0.00001 0.00028 17.62661 -0.00078
|
|
-0.00015 -0.00311 -0.00001 0.00001 0.01444 -0.00034 -0.00078 17.62654
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 -0.00000 0.06507 -0.00000 -0.00000 0.03915
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.06507 0.00000 -0.00000 -0.03915 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.03915 -0.00000 -0.00000 0.31285
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.03915 0.00000 0.00000 -0.31285 0.00000 -0.00000
|
|
Atom # 1 - Component up-dwn
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.06507 0.00000 0.00000 0.03915
|
|
0.00000 0.00000 0.00000 -0.06507 0.00000 0.00000 -0.03915 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.03915 0.00000 0.00000 0.31285
|
|
0.00000 0.00000 0.00000 -0.03915 0.00000 0.00000 -0.31285 0.00000
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 0.06507 -0.00000 -0.00000 0.03915 -0.00000
|
|
0.00000 0.00000 -0.06507 -0.00000 -0.00000 -0.03915 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.03915 0.00000 -0.00000 0.31285 -0.00000
|
|
0.00000 0.00000 -0.03915 0.00000 0.00000 -0.31285 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
|
|
Atom # 1 - Component dwn-up
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.06507 0.00000 0.00000 -0.03915
|
|
0.00000 0.00000 0.00000 0.06507 0.00000 0.00000 0.03915 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.03915 0.00000 0.00000 -0.31285
|
|
0.00000 0.00000 0.00000 0.03915 0.00000 0.00000 0.31285 0.00000
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 0.06507 -0.00000 -0.00000 0.03915 -0.00000
|
|
0.00000 0.00000 -0.06507 -0.00000 -0.00000 -0.03915 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.03915 0.00000 -0.00000 0.31285 -0.00000
|
|
0.00000 0.00000 -0.03915 0.00000 0.00000 -0.31285 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
|
|
Atom # 2 - Component up-up
|
|
=== REAL PART:
|
|
0.32667 -0.06591 -0.00005 -0.00003 0.00003 -0.00053 -0.00026 0.00023
|
|
-0.06591 39.69657 0.00005 0.00005 -0.00005 0.00961 0.00444 -0.00367
|
|
-0.00005 0.00005 0.07396 -0.00000 0.00001 -0.16899 0.00004 -0.00005
|
|
-0.00003 0.00005 -0.00000 0.07396 0.00001 0.00004 -0.16895 -0.00011
|
|
0.00003 -0.00005 0.00001 0.00001 0.07396 -0.00005 -0.00011 -0.16895
|
|
-0.00053 0.00961 -0.16899 0.00004 -0.00005 24.75557 -0.00531 0.00626
|
|
-0.00026 0.00444 0.00004 -0.16895 -0.00011 -0.00531 24.75295 0.01292
|
|
0.00023 -0.00367 -0.00005 -0.00011 -0.16895 0.00626 0.01292 24.75269
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 -0.00000 -0.01982 -0.00000 -0.00000 0.29345
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.01982 0.00000 -0.00000 -0.29345 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.29345 -0.00000 -0.00000 -4.83255
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.29345 0.00000 0.00000 4.83255 0.00000 -0.00000
|
|
Atom # 2 - Component dwn-dwn
|
|
=== REAL PART:
|
|
0.32667 -0.06591 -0.00005 -0.00003 0.00003 -0.00053 -0.00026 0.00023
|
|
-0.06591 39.69657 0.00005 0.00005 -0.00005 0.00961 0.00444 -0.00367
|
|
-0.00005 0.00005 0.07396 -0.00000 0.00001 -0.16899 0.00004 -0.00005
|
|
-0.00003 0.00005 -0.00000 0.07396 0.00001 0.00004 -0.16895 -0.00011
|
|
0.00003 -0.00005 0.00001 0.00001 0.07396 -0.00005 -0.00011 -0.16895
|
|
-0.00053 0.00961 -0.16899 0.00004 -0.00005 24.75557 -0.00531 0.00626
|
|
-0.00026 0.00444 0.00004 -0.16895 -0.00011 -0.00531 24.75295 0.01292
|
|
0.00023 -0.00367 -0.00005 -0.00011 -0.16895 0.00626 0.01292 24.75269
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 -0.00000 0.01982 -0.00000 -0.00000 -0.29345
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.01982 0.00000 -0.00000 0.29345 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.29345 -0.00000 -0.00000 4.83255
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.29345 0.00000 0.00000 -4.83255 0.00000 -0.00000
|
|
Atom # 2 - Component up-dwn
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.01982 0.00000 0.00000 -0.29345
|
|
0.00000 0.00000 0.00000 -0.01982 0.00000 0.00000 0.29345 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.29345 0.00000 0.00000 4.83255
|
|
0.00000 0.00000 0.00000 0.29345 0.00000 0.00000 -4.83255 0.00000
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 0.01982 -0.00000 -0.00000 -0.29345 -0.00000
|
|
0.00000 0.00000 -0.01982 -0.00000 -0.00000 0.29345 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 -0.29345 0.00000 -0.00000 4.83255 -0.00000
|
|
0.00000 0.00000 0.29345 0.00000 0.00000 -4.83255 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
|
|
Atom # 2 - Component dwn-up
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.01982 0.00000 0.00000 0.29345
|
|
0.00000 0.00000 0.00000 0.01982 0.00000 0.00000 -0.29345 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.29345 0.00000 0.00000 -4.83255
|
|
0.00000 0.00000 0.00000 -0.29345 0.00000 0.00000 4.83255 0.00000
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 0.01982 -0.00000 -0.00000 -0.29345 -0.00000
|
|
0.00000 0.00000 -0.01982 -0.00000 -0.00000 0.29345 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 -0.29345 0.00000 -0.00000 4.83255 -0.00000
|
|
0.00000 0.00000 0.29345 0.00000 0.00000 -4.83255 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1 - Component dens (n)
|
|
=== REAL PART:
|
|
1.47516 0.00796 -0.00140 0.00028 -0.00065 -0.00006 -0.00002 0.00001
|
|
0.00796 0.00005 0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00000
|
|
-0.00140 0.00002 1.52377 -0.00051 -0.00187 0.00312 -0.00009 0.00008
|
|
0.00028 0.00000 -0.00051 1.51605 -0.01050 -0.00009 0.00301 0.00011
|
|
-0.00065 -0.00000 -0.00187 -0.01050 1.51529 0.00008 0.00011 0.00299
|
|
-0.00006 0.00000 0.00312 -0.00009 0.00008 0.00007 -0.00000 0.00000
|
|
-0.00002 0.00000 -0.00009 0.00301 0.00011 -0.00000 0.00007 0.00000
|
|
0.00001 -0.00000 0.00008 0.00011 0.00299 0.00000 0.00000 0.00007
|
|
=== IMAGINARY PART:
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000
|
|
0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000
|
|
0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000
|
|
0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
Atom # 1 - Component magn (x)
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
=== IMAGINARY PART:
|
|
0.00000 -0.00000 -0.00008 0.00122 -0.00053 -0.00000 0.00001 -0.00000
|
|
0.00000 0.00000 0.00001 -0.00003 0.00001 0.00000 -0.00000 0.00000
|
|
0.00008 -0.00001 0.00000 0.70259 -0.01897 0.00007 -0.00531 -0.00016
|
|
-0.00122 0.00003 -0.70259 -0.00000 0.01272 0.00535 -0.00007 0.00011
|
|
0.00053 -0.00001 0.01897 -0.01272 0.00000 -0.00000 -0.00003 -0.00000
|
|
0.00000 -0.00000 -0.00007 -0.00535 0.00000 -0.00000 -0.00002 -0.00000
|
|
-0.00001 0.00000 0.00531 0.00007 0.00003 0.00002 -0.00000 0.00000
|
|
0.00000 -0.00000 0.00016 -0.00011 0.00000 0.00000 -0.00000 -0.00000
|
|
Atom # 1 - Component magn (y)
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
=== IMAGINARY PART:
|
|
-0.00000 0.00000 -0.00004 -0.00014 0.00005 -0.00000 0.00000 0.00000
|
|
-0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000
|
|
0.00004 -0.00000 -0.00000 0.01251 0.01290 0.00000 0.00003 0.00004
|
|
0.00014 0.00001 -0.01251 -0.00000 0.72105 -0.00011 -0.00016 -0.00519
|
|
-0.00005 0.00001 -0.01290 -0.72105 -0.00000 -0.00011 0.00520 0.00016
|
|
0.00000 -0.00000 -0.00000 0.00011 0.00011 -0.00000 0.00000 0.00000
|
|
-0.00000 0.00000 -0.00003 0.00016 -0.00520 -0.00000 -0.00000 -0.00002
|
|
-0.00000 0.00000 -0.00004 0.00519 -0.00016 -0.00000 0.00002 -0.00000
|
|
Atom # 1 - Component magn (z)
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 0.00013 0.00058 -0.00121 -0.00000 0.00001 -0.00001
|
|
0.00000 0.00000 0.00001 -0.00001 0.00003 0.00000 -0.00000 0.00000
|
|
-0.00013 -0.00001 -0.00000 0.01892 -0.70424 0.00008 0.00016 0.00529
|
|
-0.00058 0.00001 -0.01892 -0.00000 -0.01304 0.00000 -0.00000 -0.00004
|
|
0.00121 -0.00003 0.70424 0.01304 0.00000 -0.00534 0.00011 -0.00008
|
|
0.00000 -0.00000 -0.00008 -0.00000 0.00534 -0.00000 0.00000 0.00002
|
|
-0.00001 0.00000 -0.00016 0.00000 -0.00011 -0.00000 -0.00000 -0.00000
|
|
0.00001 -0.00000 -0.00529 0.00004 0.00008 -0.00002 0.00000 0.00000
|
|
Atom # 2 - Component dens (n)
|
|
=== REAL PART:
|
|
1.02725 -0.00166 0.00952 0.00310 -0.00173 -0.00002 -0.00001 0.00001
|
|
-0.00166 0.00001 -0.00002 -0.00001 0.00001 -0.00000 -0.00000 0.00000
|
|
0.00952 -0.00002 1.36946 -0.03957 0.04691 0.00183 -0.00002 0.00003
|
|
0.00310 -0.00001 -0.03957 1.34873 0.09774 -0.00002 0.00182 0.00007
|
|
-0.00173 0.00001 0.04691 0.09774 1.34666 0.00003 0.00007 0.00182
|
|
-0.00002 -0.00000 0.00183 -0.00002 0.00003 0.00001 0.00000 -0.00000
|
|
-0.00001 -0.00000 -0.00002 0.00182 0.00007 0.00000 0.00001 -0.00000
|
|
0.00001 0.00000 0.00003 0.00007 0.00182 -0.00000 -0.00000 0.00001
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000
|
|
0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000
|
|
0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000
|
|
-0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000
|
|
-0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000
|
|
Atom # 2 - Component magn (x)
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
=== IMAGINARY PART:
|
|
-0.00000 0.00000 0.00027 0.00122 -0.00032 -0.00000 0.00002 0.00000
|
|
-0.00000 0.00000 0.00002 -0.00003 -0.00000 0.00000 -0.00000 0.00000
|
|
-0.00027 -0.00002 0.00000 0.77036 0.03365 0.00011 0.00353 -0.00008
|
|
-0.00122 0.00003 -0.77036 0.00000 -0.01524 -0.00348 -0.00011 0.00003
|
|
0.00032 0.00000 -0.03365 0.01524 -0.00000 -0.00020 0.00009 -0.00000
|
|
0.00000 -0.00000 -0.00011 0.00348 0.00020 -0.00000 0.00001 -0.00000
|
|
-0.00002 0.00000 -0.00353 0.00011 -0.00009 -0.00001 -0.00000 0.00000
|
|
-0.00000 -0.00000 0.00008 -0.00003 0.00000 0.00000 -0.00000 -0.00000
|
|
Atom # 2 - Component magn (y)
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00002 -0.00055 -0.00018 0.00000 0.00000 0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000
|
|
0.00002 0.00000 -0.00000 -0.01454 -0.01160 0.00000 -0.00009 -0.00008
|
|
0.00055 0.00001 0.01454 -0.00000 0.76619 -0.00004 -0.00028 0.00349
|
|
0.00018 0.00001 0.01160 -0.76619 -0.00000 -0.00003 -0.00349 0.00028
|
|
-0.00000 -0.00000 -0.00000 0.00004 0.00003 -0.00000 0.00000 0.00000
|
|
-0.00000 0.00000 0.00009 0.00028 0.00349 -0.00000 -0.00000 0.00001
|
|
-0.00000 0.00000 0.00008 -0.00349 -0.00028 -0.00000 -0.00001 -0.00000
|
|
Atom # 2 - Component magn (z)
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
=== IMAGINARY PART:
|
|
0.00000 0.00000 0.00062 0.00035 -0.00124 -0.00000 -0.00000 -0.00002
|
|
-0.00000 -0.00000 0.00001 0.00000 0.00003 0.00000 -0.00000 0.00000
|
|
-0.00062 -0.00001 0.00000 -0.03351 -0.76997 0.00013 0.00008 -0.00354
|
|
-0.00035 -0.00000 0.03351 -0.00000 0.01207 0.00020 -0.00000 0.00008
|
|
0.00124 -0.00003 0.76997 -0.01207 0.00000 0.00348 0.00003 -0.00013
|
|
0.00000 -0.00000 -0.00013 -0.00020 -0.00348 -0.00000 0.00000 -0.00001
|
|
0.00000 0.00000 -0.00008 0.00000 -0.00003 -0.00000 -0.00000 -0.00000
|
|
0.00002 -0.00000 0.00354 -0.00008 0.00013 0.00001 0.00000 -0.00000
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 36.030E-22; max= 97.748E-22
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.240000000000 0.255000000000 0.249000000000
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 2.5250E-02; max dE/dt= 4.2502E-02; dE/dt below (all hartree)
|
|
1 0.042501523758 -0.000438707241 0.008278578281
|
|
2 -0.043320466479 0.000378410372 -0.008576877701
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 1.33352656564680 1.29383827500255 1.30971359126025
|
|
2 0.00000000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.00348918259339 -0.00517472819163 -0.00340747083211
|
|
2 -0.00348918259339 0.00517472819163 0.00340747083211
|
|
frms,max,avg= 4.1054056E-03 5.1747282E-03 -2.302E-05 5.285E-05 2.905E-05 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 0.17942096780655 -0.26609520007248 -0.17521918045421
|
|
2 -0.17942096780655 0.26609520007248 0.17521918045421
|
|
frms,max,avg= 2.1110842E-01 2.6609520E-01 -1.184E-03 2.718E-03 1.494E-03 e/A
|
|
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
|
|
= 5.291772085900 5.291772085900 5.291772085900 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.31347 Average Vxc (hartree)= -0.33992
|
|
Eigenvalues (hartree) for nkpt= 8 k points:
|
|
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.19532 -0.19532 0.07456 0.07456 0.31183 0.31183 0.31347 0.31347
|
|
0.31758 0.31758 0.39969 0.39969
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 3, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 4.21907271334556E+00
|
|
hartree : 9.72660222733880E-01
|
|
xc : -3.21247524826792E+00
|
|
Ewald energy : -8.99667321169082E+00
|
|
psp_core : -1.06397509684384E-01
|
|
local_psp : -3.21752369795782E+00
|
|
spherical_terms : 1.46296768927237E+00
|
|
total_energy : -8.87836904224912E+00
|
|
total_energy_eV : -2.41592708059381E+02
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 3, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : 5.44840879141177E-01
|
|
Ewald energy : -8.99667321169082E+00
|
|
psp_core : -1.06397509684384E-01
|
|
xc_dc : -3.84032624953241E-01
|
|
spherical_terms : 6.38934267388476E-02
|
|
total_energy_dc : -8.87836904044842E+00
|
|
total_energy_dc_eV : -2.41592708010382E+02
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.49429606E-04 sigma(3 2)= 3.56358682E-06
|
|
sigma(2 2)= -1.85110627E-04 sigma(3 1)= -4.80279450E-06
|
|
sigma(3 3)= -1.52631736E-04 sigma(2 1)= -2.97840496E-06
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 4.7777E+00 GPa]
|
|
- sigma(1 1)= -4.39637004E+00 sigma(3 2)= 1.04844326E-01
|
|
- sigma(2 2)= -5.44614174E+00 sigma(3 1)= -1.41303069E-01
|
|
- sigma(3 3)= -4.49057996E+00 sigma(2 1)= -8.76276845E-02
|
|
|
|
================================================================================
|
|
== DATASET 4 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 4, }
|
|
dimensions: {natom: 2, nkpt: 8, mband: 12, nsppol: 1, nspinor: 2, nspden: 1, mpw: 138, }
|
|
cutoff_energies: {ecut: 5.0, pawecutdg: 10.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
|
|
...
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 5.0000000 5.0000000 G(1)= -0.1000000 0.1000000 0.1000000
|
|
R(2)= 5.0000000 0.0000000 5.0000000 G(2)= 0.1000000 -0.1000000 0.1000000
|
|
R(3)= 5.0000000 5.0000000 0.0000000 G(3)= 0.1000000 0.1000000 -0.1000000
|
|
Unit cell volume ucvol= 2.5000000E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
Coarse grid specifications (used for wave-functions):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
|
|
ecut(hartree)= 5.000 => boxcut(ratio)= 2.24794
|
|
|
|
getcut : COMMENT -
|
|
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
|
|
is sufficient for exact treatment of convolution.
|
|
Such a large boxcut is a waste : you could raise ecut
|
|
e.g. ecut= 6.316547 Hartrees makes boxcut=2
|
|
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.38430
|
|
|
|
getcut : COMMENT -
|
|
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
|
|
is sufficient for exact treatment of convolution.
|
|
Such a large boxcut is a waste : you could raise ecut
|
|
e.g. ecut= 14.212230 Hartrees makes boxcut=2
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 133.375 133.250
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 4, }
|
|
solver: {iscf: 17, nstep: 15, nline: 8, wfoptalg: 111, }
|
|
tolerances: {tolvrs: 1.00E-20, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2
|
|
ETOT 1 -8.9117715940660 -8.912E+00 3.135E-04 1.523E+00
|
|
ETOT 2 -8.8801531415980 3.162E-02 3.054E-08 1.494E-01
|
|
ETOT 3 -8.8780368029043 2.116E-03 1.787E-07 1.620E-02
|
|
ETOT 4 -8.8782403605863 -2.036E-04 4.752E-08 1.354E-03
|
|
ETOT 5 -8.8783578145815 -1.175E-04 6.934E-09 9.451E-05
|
|
ETOT 6 -8.8783688963511 -1.108E-05 8.937E-10 6.779E-06
|
|
ETOT 7 -8.8783690142617 -1.179E-07 1.026E-10 1.333E-06
|
|
ETOT 8 -8.8783689997830 1.448E-08 6.404E-12 1.150E-07
|
|
ETOT 9 -8.8783690292969 -2.951E-08 7.060E-13 3.469E-09
|
|
ETOT 10 -8.8783690447249 -1.543E-08 3.217E-14 2.307E-10
|
|
ETOT 11 -8.8783690417312 2.994E-09 1.497E-15 2.174E-11
|
|
ETOT 12 -8.8783690403998 1.331E-09 1.287E-16 1.528E-12
|
|
ETOT 13 -8.8783690404084 -8.558E-12 6.856E-18 3.482E-14
|
|
ETOT 14 -8.8783690404494 -4.104E-11 3.314E-19 9.064E-16
|
|
ETOT 15 -8.8783690404494 -3.197E-14 1.733E-20 1.555E-16
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.49429603E-04 sigma(3 2)= 3.56358788E-06
|
|
sigma(2 2)= -1.85110623E-04 sigma(3 1)= -4.80279666E-06
|
|
sigma(3 3)= -1.52631734E-04 sigma(2 1)= -2.97840597E-06
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 15 was not enough SCF cycles to converge;
|
|
density residual= 1.555E-16 exceeds tolvrs= 1.000E-20
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 4, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.0000000, 5.0000000, ]
|
|
- [ 5.0000000, 0.0000000, 5.0000000, ]
|
|
- [ 5.0000000, 5.0000000, 0.0000000, ]
|
|
lattice_lengths: [ 7.07107, 7.07107, 7.07107, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.5000000E+02
|
|
convergence: {deltae: -3.197E-14, res2: 1.555E-16, residm: 1.733E-20, diffor: null, }
|
|
etotal : -8.87836904E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 3.13469281E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -1.49429603E-04, -2.97840597E-06, -4.80279666E-06, ]
|
|
- [ -2.97840597E-06, -1.85110623E-04, 3.56358788E-06, ]
|
|
- [ -4.80279666E-06, 3.56358788E-06, -1.52631734E-04, ]
|
|
pressure_GPa: 4.7777E+00
|
|
xred :
|
|
- [ 2.4000E-01, 2.5500E-01, 2.4900E-01, P]
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 3.48918241E-03, -5.17472782E-03, -3.40747065E-03, ]
|
|
- [ -3.48918241E-03, 5.17472782E-03, 3.40747065E-03, ]
|
|
force_length_stats: {min: 7.11077058E-03, max: 7.11077058E-03, mean: 7.11077058E-03, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 1.90690 2.75942760
|
|
2 1.90363 0.83697733
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = -0.546487145520274
|
|
Compensation charge over fine fft grid = -0.546468177418476
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1 - Component up-up
|
|
=== REAL PART:
|
|
1.35791 0.00437 0.00019 0.00011 -0.00010 0.00027 0.00015 -0.00015
|
|
0.00437 28.05137 0.00072 0.00038 -0.00035 0.00572 0.00328 -0.00311
|
|
0.00019 0.00072 0.26783 0.00001 -0.00001 0.01443 0.00002 -0.00001
|
|
0.00011 0.00038 0.00001 0.26783 -0.00001 0.00002 0.01444 0.00001
|
|
-0.00010 -0.00035 -0.00001 -0.00001 0.26783 -0.00001 0.00001 0.01444
|
|
0.00027 0.00572 0.01443 0.00002 -0.00001 17.62725 0.00028 -0.00034
|
|
0.00015 0.00328 0.00002 0.01444 0.00001 0.00028 17.62661 -0.00078
|
|
-0.00015 -0.00311 -0.00001 0.00001 0.01444 -0.00034 -0.00078 17.62654
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 -0.00000 -0.06507 -0.00000 -0.00000 -0.03915
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.06507 0.00000 -0.00000 0.03915 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.03915 -0.00000 -0.00000 -0.31285
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.03915 0.00000 0.00000 0.31285 0.00000 -0.00000
|
|
Atom # 1 - Component dwn-dwn
|
|
=== REAL PART:
|
|
1.35791 0.00437 0.00019 0.00011 -0.00010 0.00027 0.00015 -0.00015
|
|
0.00437 28.05137 0.00072 0.00038 -0.00035 0.00572 0.00328 -0.00311
|
|
0.00019 0.00072 0.26783 0.00001 -0.00001 0.01443 0.00002 -0.00001
|
|
0.00011 0.00038 0.00001 0.26783 -0.00001 0.00002 0.01444 0.00001
|
|
-0.00010 -0.00035 -0.00001 -0.00001 0.26783 -0.00001 0.00001 0.01444
|
|
0.00027 0.00572 0.01443 0.00002 -0.00001 17.62725 0.00028 -0.00034
|
|
0.00015 0.00328 0.00002 0.01444 0.00001 0.00028 17.62661 -0.00078
|
|
-0.00015 -0.00311 -0.00001 0.00001 0.01444 -0.00034 -0.00078 17.62654
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 -0.00000 0.06507 -0.00000 -0.00000 0.03915
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.06507 0.00000 -0.00000 -0.03915 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.03915 -0.00000 -0.00000 0.31285
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.03915 0.00000 0.00000 -0.31285 0.00000 -0.00000
|
|
Atom # 1 - Component up-dwn
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.06507 0.00000 0.00000 0.03915
|
|
0.00000 0.00000 0.00000 -0.06507 0.00000 0.00000 -0.03915 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.03915 0.00000 0.00000 0.31285
|
|
0.00000 0.00000 0.00000 -0.03915 0.00000 0.00000 -0.31285 0.00000
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 0.06507 -0.00000 -0.00000 0.03915 -0.00000
|
|
0.00000 0.00000 -0.06507 -0.00000 -0.00000 -0.03915 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.03915 0.00000 -0.00000 0.31285 -0.00000
|
|
0.00000 0.00000 -0.03915 0.00000 0.00000 -0.31285 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
|
|
Atom # 1 - Component dwn-up
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.06507 0.00000 0.00000 -0.03915
|
|
0.00000 0.00000 0.00000 0.06507 0.00000 0.00000 0.03915 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.03915 0.00000 0.00000 -0.31285
|
|
0.00000 0.00000 0.00000 0.03915 0.00000 0.00000 0.31285 0.00000
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 0.06507 -0.00000 -0.00000 0.03915 -0.00000
|
|
0.00000 0.00000 -0.06507 -0.00000 -0.00000 -0.03915 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.03915 0.00000 -0.00000 0.31285 -0.00000
|
|
0.00000 0.00000 -0.03915 0.00000 0.00000 -0.31285 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
|
|
Atom # 2 - Component up-up
|
|
=== REAL PART:
|
|
0.32667 -0.06591 -0.00005 -0.00003 0.00003 -0.00053 -0.00026 0.00023
|
|
-0.06591 39.69657 0.00005 0.00005 -0.00005 0.00961 0.00444 -0.00367
|
|
-0.00005 0.00005 0.07396 -0.00000 0.00001 -0.16899 0.00004 -0.00005
|
|
-0.00003 0.00005 -0.00000 0.07396 0.00001 0.00004 -0.16895 -0.00011
|
|
0.00003 -0.00005 0.00001 0.00001 0.07396 -0.00005 -0.00011 -0.16895
|
|
-0.00053 0.00961 -0.16899 0.00004 -0.00005 24.75557 -0.00531 0.00626
|
|
-0.00026 0.00444 0.00004 -0.16895 -0.00011 -0.00531 24.75295 0.01292
|
|
0.00023 -0.00367 -0.00005 -0.00011 -0.16895 0.00626 0.01292 24.75269
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 -0.00000 -0.01982 -0.00000 -0.00000 0.29345
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.01982 0.00000 -0.00000 -0.29345 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.29345 -0.00000 -0.00000 -4.83255
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.29345 0.00000 0.00000 4.83255 0.00000 -0.00000
|
|
Atom # 2 - Component dwn-dwn
|
|
=== REAL PART:
|
|
0.32667 -0.06591 -0.00005 -0.00003 0.00003 -0.00053 -0.00026 0.00023
|
|
-0.06591 39.69657 0.00005 0.00005 -0.00005 0.00961 0.00444 -0.00367
|
|
-0.00005 0.00005 0.07396 -0.00000 0.00001 -0.16899 0.00004 -0.00005
|
|
-0.00003 0.00005 -0.00000 0.07396 0.00001 0.00004 -0.16895 -0.00011
|
|
0.00003 -0.00005 0.00001 0.00001 0.07396 -0.00005 -0.00011 -0.16895
|
|
-0.00053 0.00961 -0.16899 0.00004 -0.00005 24.75557 -0.00531 0.00626
|
|
-0.00026 0.00444 0.00004 -0.16895 -0.00011 -0.00531 24.75295 0.01292
|
|
0.00023 -0.00367 -0.00005 -0.00011 -0.16895 0.00626 0.01292 24.75269
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 -0.00000 0.01982 -0.00000 -0.00000 -0.29345
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.01982 0.00000 -0.00000 0.29345 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.29345 -0.00000 -0.00000 4.83255
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.29345 0.00000 0.00000 -4.83255 0.00000 -0.00000
|
|
Atom # 2 - Component up-dwn
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.01982 0.00000 0.00000 -0.29345
|
|
0.00000 0.00000 0.00000 -0.01982 0.00000 0.00000 0.29345 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.29345 0.00000 0.00000 4.83255
|
|
0.00000 0.00000 0.00000 0.29345 0.00000 0.00000 -4.83255 0.00000
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 0.01982 -0.00000 -0.00000 -0.29345 -0.00000
|
|
0.00000 0.00000 -0.01982 -0.00000 -0.00000 0.29345 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 -0.29345 0.00000 -0.00000 4.83255 -0.00000
|
|
0.00000 0.00000 0.29345 0.00000 0.00000 -4.83255 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
|
|
Atom # 2 - Component dwn-up
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.01982 0.00000 0.00000 0.29345
|
|
0.00000 0.00000 0.00000 0.01982 0.00000 0.00000 -0.29345 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.29345 0.00000 0.00000 -4.83255
|
|
0.00000 0.00000 0.00000 -0.29345 0.00000 0.00000 4.83255 0.00000
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 0.01982 -0.00000 -0.00000 -0.29345 -0.00000
|
|
0.00000 0.00000 -0.01982 -0.00000 -0.00000 0.29345 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 -0.29345 0.00000 -0.00000 4.83255 -0.00000
|
|
0.00000 0.00000 0.29345 0.00000 0.00000 -4.83255 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1 - Component dens (n)
|
|
=== REAL PART:
|
|
1.47516 0.00796 -0.00140 0.00028 -0.00065 -0.00006 -0.00002 0.00001
|
|
0.00796 0.00005 0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00000
|
|
-0.00140 0.00002 1.52377 -0.00051 -0.00187 0.00312 -0.00009 0.00008
|
|
0.00028 0.00000 -0.00051 1.51605 -0.01050 -0.00009 0.00301 0.00011
|
|
-0.00065 -0.00000 -0.00187 -0.01050 1.51529 0.00008 0.00011 0.00299
|
|
-0.00006 0.00000 0.00312 -0.00009 0.00008 0.00007 -0.00000 0.00000
|
|
-0.00002 0.00000 -0.00009 0.00301 0.00011 -0.00000 0.00007 0.00000
|
|
0.00001 -0.00000 0.00008 0.00011 0.00299 0.00000 0.00000 0.00007
|
|
=== IMAGINARY PART:
|
|
0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000
|
|
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000
|
|
-0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000
|
|
0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000
|
|
0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
-0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000
|
|
0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000
|
|
Atom # 1 - Component magn (x)
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
=== IMAGINARY PART:
|
|
0.00000 -0.00000 -0.00008 0.00122 -0.00053 -0.00000 0.00001 -0.00000
|
|
0.00000 -0.00000 0.00001 -0.00003 0.00001 0.00000 -0.00000 0.00000
|
|
0.00008 -0.00001 0.00000 0.70259 -0.01897 0.00007 -0.00531 -0.00016
|
|
-0.00122 0.00003 -0.70259 -0.00000 0.01272 0.00535 -0.00007 0.00011
|
|
0.00053 -0.00001 0.01897 -0.01272 -0.00000 -0.00000 -0.00003 -0.00000
|
|
0.00000 -0.00000 -0.00007 -0.00535 0.00000 -0.00000 -0.00002 -0.00000
|
|
-0.00001 0.00000 0.00531 0.00007 0.00003 0.00002 -0.00000 0.00000
|
|
0.00000 -0.00000 0.00016 -0.00011 0.00000 0.00000 -0.00000 0.00000
|
|
Atom # 1 - Component magn (y)
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
=== IMAGINARY PART:
|
|
-0.00000 0.00000 -0.00004 -0.00014 0.00005 -0.00000 0.00000 0.00000
|
|
-0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000
|
|
0.00004 -0.00000 -0.00000 0.01251 0.01290 0.00000 0.00003 0.00004
|
|
0.00014 0.00001 -0.01251 -0.00000 0.72105 -0.00011 -0.00016 -0.00519
|
|
-0.00005 0.00001 -0.01290 -0.72105 -0.00000 -0.00011 0.00520 0.00016
|
|
0.00000 -0.00000 -0.00000 0.00011 0.00011 -0.00000 0.00000 0.00000
|
|
-0.00000 0.00000 -0.00003 0.00016 -0.00520 -0.00000 -0.00000 -0.00002
|
|
-0.00000 0.00000 -0.00004 0.00519 -0.00016 -0.00000 0.00002 -0.00000
|
|
Atom # 1 - Component magn (z)
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 0.00013 0.00058 -0.00121 -0.00000 0.00001 -0.00001
|
|
0.00000 -0.00000 0.00001 -0.00001 0.00003 0.00000 -0.00000 0.00000
|
|
-0.00013 -0.00001 -0.00000 0.01892 -0.70424 0.00008 0.00016 0.00529
|
|
-0.00058 0.00001 -0.01892 0.00000 -0.01304 0.00000 -0.00000 -0.00004
|
|
0.00121 -0.00003 0.70424 0.01304 0.00000 -0.00534 0.00011 -0.00008
|
|
0.00000 -0.00000 -0.00008 -0.00000 0.00534 0.00000 0.00000 0.00002
|
|
-0.00001 0.00000 -0.00016 0.00000 -0.00011 -0.00000 0.00000 -0.00000
|
|
0.00001 -0.00000 -0.00529 0.00004 0.00008 -0.00002 0.00000 0.00000
|
|
Atom # 2 - Component dens (n)
|
|
=== REAL PART:
|
|
1.02725 -0.00166 0.00952 0.00310 -0.00173 -0.00002 -0.00001 0.00001
|
|
-0.00166 0.00001 -0.00002 -0.00001 0.00001 -0.00000 -0.00000 0.00000
|
|
0.00952 -0.00002 1.36946 -0.03957 0.04691 0.00183 -0.00002 0.00003
|
|
0.00310 -0.00001 -0.03957 1.34873 0.09774 -0.00002 0.00182 0.00007
|
|
-0.00173 0.00001 0.04691 0.09774 1.34666 0.00003 0.00007 0.00182
|
|
-0.00002 -0.00000 0.00183 -0.00002 0.00003 0.00001 0.00000 -0.00000
|
|
-0.00001 -0.00000 -0.00002 0.00182 0.00007 0.00000 0.00001 -0.00000
|
|
0.00001 0.00000 0.00003 0.00007 0.00182 -0.00000 -0.00000 0.00001
|
|
=== IMAGINARY PART:
|
|
-0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000
|
|
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000
|
|
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000
|
|
-0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000
|
|
-0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Atom # 2 - Component magn (x)
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
=== IMAGINARY PART:
|
|
-0.00000 0.00000 0.00027 0.00122 -0.00032 -0.00000 0.00002 0.00000
|
|
-0.00000 -0.00000 0.00002 -0.00003 -0.00000 0.00000 -0.00000 0.00000
|
|
-0.00027 -0.00002 -0.00000 0.77036 0.03365 0.00011 0.00353 -0.00008
|
|
-0.00122 0.00003 -0.77036 -0.00000 -0.01524 -0.00348 -0.00011 0.00003
|
|
0.00032 0.00000 -0.03365 0.01524 -0.00000 -0.00020 0.00009 -0.00000
|
|
0.00000 -0.00000 -0.00011 0.00348 0.00020 0.00000 0.00001 -0.00000
|
|
-0.00002 0.00000 -0.00353 0.00011 -0.00009 -0.00001 0.00000 0.00000
|
|
-0.00000 -0.00000 0.00008 -0.00003 0.00000 0.00000 -0.00000 -0.00000
|
|
Atom # 2 - Component magn (y)
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00002 -0.00055 -0.00018 0.00000 0.00000 0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000
|
|
0.00002 0.00000 -0.00000 -0.01454 -0.01160 0.00000 -0.00009 -0.00008
|
|
0.00055 0.00001 0.01454 -0.00000 0.76619 -0.00004 -0.00028 0.00349
|
|
0.00018 0.00001 0.01160 -0.76619 -0.00000 -0.00003 -0.00349 0.00028
|
|
-0.00000 -0.00000 -0.00000 0.00004 0.00003 -0.00000 0.00000 0.00000
|
|
-0.00000 0.00000 0.00009 0.00028 0.00349 -0.00000 -0.00000 0.00001
|
|
-0.00000 0.00000 0.00008 -0.00349 -0.00028 -0.00000 -0.00001 -0.00000
|
|
Atom # 2 - Component magn (z)
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
=== IMAGINARY PART:
|
|
-0.00000 0.00000 0.00062 0.00035 -0.00124 -0.00000 -0.00000 -0.00002
|
|
-0.00000 -0.00000 0.00001 0.00000 0.00003 0.00000 -0.00000 0.00000
|
|
-0.00062 -0.00001 0.00000 -0.03351 -0.76997 0.00013 0.00008 -0.00354
|
|
-0.00035 -0.00000 0.03351 0.00000 0.01207 0.00020 -0.00000 0.00008
|
|
0.00124 -0.00003 0.76997 -0.01207 0.00000 0.00348 0.00003 -0.00013
|
|
0.00000 -0.00000 -0.00013 -0.00020 -0.00348 0.00000 0.00000 -0.00001
|
|
0.00000 0.00000 -0.00008 0.00000 -0.00003 -0.00000 0.00000 -0.00000
|
|
0.00002 -0.00000 0.00354 -0.00008 0.00013 0.00001 0.00000 -0.00000
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 17.759E-22; max= 17.333E-21
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.240000000000 0.255000000000 0.249000000000
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 2.5250E-02; max dE/dt= 4.2502E-02; dE/dt below (all hartree)
|
|
1 0.042501520573 -0.000438707297 0.008278576971
|
|
2 -0.043320464166 0.000378410281 -0.008576877109
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 1.33352656564680 1.29383827500255 1.30971359126025
|
|
2 0.00000000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.00348918241186 -0.00517472781989 -0.00340747065400
|
|
2 -0.00348918241186 0.00517472781989 0.00340747065400
|
|
frms,max,avg= 4.1054053E-03 5.1747278E-03 -2.302E-05 5.285E-05 2.905E-05 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 0.17942095847193 -0.26609518095673 -0.17521917129579
|
|
2 -0.17942095847193 0.26609518095673 0.17521917129579
|
|
frms,max,avg= 2.1110841E-01 2.6609518E-01 -1.184E-03 2.718E-03 1.494E-03 e/A
|
|
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
|
|
= 5.291772085900 5.291772085900 5.291772085900 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.31347 Average Vxc (hartree)= -0.33992
|
|
Eigenvalues (hartree) for nkpt= 8 k points:
|
|
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.19532 -0.19532 0.07456 0.07456 0.31183 0.31183 0.31347 0.31347
|
|
0.31758 0.31758 0.39975 0.40001
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 4, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 4.21907271386400E+00
|
|
hartree : 9.72660222656140E-01
|
|
xc : -3.21247524852044E+00
|
|
Ewald energy : -8.99667321169082E+00
|
|
psp_core : -1.06397509684384E-01
|
|
local_psp : -3.21752369984512E+00
|
|
spherical_terms : 1.46296769006810E+00
|
|
total_energy : -8.87836904315252E+00
|
|
total_energy_eV : -2.41592708083964E+02
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 4, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : 5.44840878996515E-01
|
|
Ewald energy : -8.99667321169082E+00
|
|
psp_core : -1.06397509684384E-01
|
|
xc_dc : -3.84032624885576E-01
|
|
spherical_terms : 6.38934268148179E-02
|
|
total_energy_dc : -8.87836904044944E+00
|
|
total_energy_dc_eV : -2.41592708010410E+02
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.49429603E-04 sigma(3 2)= 3.56358788E-06
|
|
sigma(2 2)= -1.85110623E-04 sigma(3 1)= -4.80279666E-06
|
|
sigma(3 3)= -1.52631734E-04 sigma(2 1)= -2.97840597E-06
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 4.7777E+00 GPa]
|
|
- sigma(1 1)= -4.39636998E+00 sigma(3 2)= 1.04844357E-01
|
|
- sigma(2 2)= -5.44614165E+00 sigma(3 1)= -1.41303132E-01
|
|
- sigma(3 3)= -4.49057989E+00 sigma(2 1)= -8.76277141E-02
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
acell 1.0000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr
|
|
amu 3.09737620E+01 2.69815390E+01
|
|
bandpp1 1
|
|
bandpp2 12
|
|
bandpp3 12
|
|
bandpp4 12
|
|
ecut 5.00000000E+00 Hartree
|
|
etotal1 -8.8783690405E+00
|
|
etotal2 -8.8783690404E+00
|
|
etotal3 -8.8783690404E+00
|
|
etotal4 -8.8783690404E+00
|
|
fcart1 3.4891857058E-03 -5.1747281420E-03 -3.4074775107E-03
|
|
-3.4891857058E-03 5.1747281420E-03 3.4074775107E-03
|
|
fcart2 3.4891826000E-03 -5.1747280683E-03 -3.4074708109E-03
|
|
-3.4891826000E-03 5.1747280683E-03 3.4074708109E-03
|
|
fcart3 3.4891825934E-03 -5.1747281916E-03 -3.4074708321E-03
|
|
-3.4891825934E-03 5.1747281916E-03 3.4074708321E-03
|
|
fcart4 3.4891824119E-03 -5.1747278199E-03 -3.4074706540E-03
|
|
-3.4891824119E-03 5.1747278199E-03 3.4074706540E-03
|
|
- fftalg 512
|
|
istwfk 1 1 1 1 1 1 1 1
|
|
ixc -101130
|
|
jdtset 1 2 3 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
|
|
kptopt 3
|
|
kptrlatt 2 0 0 0 2 0 0 0 2
|
|
kptrlen 1.41421356E+01
|
|
P mkmem 8
|
|
natom 2
|
|
nband 12
|
|
nbdbuf 4
|
|
ndtset 4
|
|
ngfft 16 16 16
|
|
ngfftdg 24 24 24
|
|
nkpt 8
|
|
nline 8
|
|
nspinor 2
|
|
nstep 15
|
|
nsym 1
|
|
ntypat 2
|
|
occ 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
|
|
pawcpxocc 2
|
|
pawecutdg 1.00000000E+01 Hartree
|
|
pawspnorb 1
|
|
prtden 0
|
|
prteig 0
|
|
prtwf 0
|
|
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 1
|
|
spnorbscl 1.0000000000E+02
|
|
strten1 -1.4942954955E-04 -1.8511054129E-04 -1.5263168241E-04
|
|
3.5635688289E-06 -4.8028125912E-06 -2.9783719139E-06
|
|
strten2 -1.4942960512E-04 -1.8511062579E-04 -1.5263173574E-04
|
|
3.5635869815E-06 -4.8027955416E-06 -2.9784052929E-06
|
|
strten3 -1.4942960572E-04 -1.8511062650E-04 -1.5263173630E-04
|
|
3.5635868232E-06 -4.8027945043E-06 -2.9784049599E-06
|
|
strten4 -1.4942960339E-04 -1.8511062333E-04 -1.5263173389E-04
|
|
3.5635878752E-06 -4.8027966577E-06 -2.9784059650E-06
|
|
tolvrs 1.00000000E-20
|
|
typat 1 2
|
|
useylm 1
|
|
wfoptalg1 0
|
|
wfoptalg2 14
|
|
wfoptalg3 114
|
|
wfoptalg4 111
|
|
wtk 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
|
|
0.12500 0.12500
|
|
xangst 1.3335265656E+00 1.2938382750E+00 1.3097135913E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
xcart 2.5200000000E+00 2.4450000000E+00 2.4750000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
xred 2.4000000000E-01 2.5500000000E-01 2.4900000000E-01
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
znucl 15.00000 13.00000
|
|
|
|
================================================================================
|
|
|
|
|
|
- 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] Parallel eigensolvers in plane-wave Density Functional Theory
|
|
- A. Levitt and M. Torrent, Computer Phys. Comm. 187, 98-105 (2015).
|
|
- Comment: in case Chebyshev Filtering algorithm is used (wfoptalg=1/111).
|
|
- Strong suggestion to cite this paper in your publications.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#levitt2015
|
|
-
|
|
- [2] 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
|
|
-
|
|
- [3] Libxc: A library of exchange and correlation functionals for density functional theory.
|
|
- M.A.L. Marques, M.J.T. Oliveira, T. Burnus, Computer Physics Communications 183, 2227 (2012).
|
|
- Comment: to be cited when LibXC is used (negative value of ixc)
|
|
- Strong suggestion to cite this paper.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#marques2012
|
|
-
|
|
- [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= 9.9 wall= 9.9
|
|
|
|
================================================================================
|
|
|
|
Calculation completed.
|
|
.Delivered 4 WARNINGs and 45 COMMENTs to log file.
|
|
+Overall time at end (sec) : cpu= 9.9 wall= 9.9
|