mirror of https://github.com/abinit/abinit.git
1935 lines
112 KiB
Plaintext
1935 lines
112 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 19h30 )
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- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI4/paral_t43_MPI4/t43.abi
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- output file -> t43_MPI4.abo
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- root for input files -> t43_MPI4i
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- root for output files -> t43_MPI4o
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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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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 = 35 nfft = 4096 nkpt = 8
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Pmy_natom= 1
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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 6.482 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.053 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 = 35 nfft = 4096 nkpt = 8
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Pmy_natom= 1
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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 6.482 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.053 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 = 35 nfft = 4096 nkpt = 8
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Pmy_natom= 1
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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 6.482 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.053 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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- iomode 1
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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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bandpp 3
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densfor_pred 6
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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 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 3
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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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- npband 4
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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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paral_kgb 1
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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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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= 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 2 ==================================================================
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- mpi_nproc: 4, omp_nthreads: -1 (-1 if OMP is not activated)
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--- !DatasetInfo
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iteration_state: {dtset: 2, }
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dimensions: {natom: 2, nkpt: 8, mband: 12, nsppol: 1, nspinor: 2, nspden: 1, mpw: 35, }
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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: 1, }
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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 33.875 33.843
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================================================================================
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--- !BeginCycle
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iteration_state: {dtset: 2, }
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solver: {iscf: 17, nstep: 15, nline: 8, wfoptalg: 14, }
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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 -8.9123973803010 -8.912E+00 4.382E-12 1.535E+00
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ETOT 2 -8.8801453751005 3.225E-02 1.988E-15 1.474E-01
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ETOT 3 -8.8780444818614 2.101E-03 2.615E-09 1.674E-02
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ETOT 4 -8.8782373747165 -1.929E-04 4.334E-10 1.480E-03
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ETOT 5 -8.8783530602059 -1.157E-04 7.514E-11 1.732E-04
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ETOT 6 -8.8783689509826 -1.589E-05 8.655E-12 1.974E-05
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ETOT 7 -8.8783690210101 -7.003E-08 5.149E-17 8.213E-07
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ETOT 8 -8.8783689997604 2.125E-08 1.782E-17 5.971E-08
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ETOT 9 -8.8783690309138 -3.115E-08 6.222E-20 3.759E-09
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ETOT 10 -8.8783690443085 -1.339E-08 8.419E-21 2.350E-10
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ETOT 11 -8.8783690418815 2.427E-09 1.658E-21 2.019E-11
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ETOT 12 -8.8783690403218 1.560E-09 1.140E-22 5.364E-13
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ETOT 13 -8.8783690404034 -8.165E-11 1.354E-24 2.619E-14
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ETOT 14 -8.8783690404492 -4.571E-11 2.627E-25 8.776E-16
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ETOT 15 -8.8783690404484 7.567E-13 1.355E-26 7.255E-17
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Cartesian components of stress tensor (hartree/bohr^3)
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sigma(1 1)= -1.49429605E-04 sigma(3 2)= 3.56358691E-06
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sigma(2 2)= -1.85110626E-04 sigma(3 1)= -4.80279549E-06
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sigma(3 3)= -1.52631736E-04 sigma(2 1)= -2.97840521E-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= 7.255E-17 exceeds tolvrs= 1.000E-20
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--- !ResultsGS
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iteration_state: {dtset: 2, }
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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: 7.567E-13, res2: 7.255E-17, residm: 1.355E-26, diffor: null, }
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etotal : -8.87836904E+00
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entropy : 0.00000000E+00
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fermie : 3.13469281E-01
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cartesian_stress_tensor: # hartree/bohr^3
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- [ -1.49429605E-04, -2.97840521E-06, -4.80279549E-06, ]
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- [ -2.97840521E-06, -1.85110626E-04, 3.56358691E-06, ]
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- [ -4.80279549E-06, 3.56358691E-06, -1.52631736E-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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- [ 3.48918256E-03, -5.17472808E-03, -3.40747077E-03, ]
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- [ -3.48918256E-03, 5.17472808E-03, 3.40747077E-03, ]
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force_length_stats: {min: 7.11077089E-03, max: 7.11077089E-03, mean: 7.11077089E-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 2.75942760
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2 1.90363 0.83697733
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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 = -0.546487145323783
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Compensation charge over fine fft grid = -0.546468177230904
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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
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0.00437 28.05137 0.00072 0.00038 -0.00035 0.00572 0.00328 -0.00311
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0.00019 0.00072 0.26783 0.00001 -0.00001 0.01443 0.00002 -0.00001
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0.00011 0.00038 0.00001 0.26783 -0.00001 0.00002 0.01444 0.00001
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-0.00010 -0.00035 -0.00001 -0.00001 0.26783 -0.00001 0.00001 0.01444
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0.00027 0.00572 0.01443 0.00002 -0.00001 17.62725 0.00028 -0.00034
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0.00015 0.00328 0.00002 0.01444 0.00001 0.00028 17.62661 -0.00078
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-0.00015 -0.00311 -0.00001 0.00001 0.01444 -0.00034 -0.00078 17.62654
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=== IMAGINARY PART:
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-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
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0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
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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= 55.426E-29; max= 13.549E-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 0.042501522625 -0.000438707466 0.008278577476
|
|
2 -0.043320465890 0.000378410442 -0.008576877668
|
|
|
|
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 0.00348918256389 -0.00517472807837 -0.00340747077312
|
|
2 -0.00348918256389 0.00517472807837 0.00340747077312
|
|
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 0.17942096628958 -0.26609519424860 -0.17521917742098
|
|
2 -0.17942096628958 0.26609519424860 0.17521917742098
|
|
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 : 4.21907271333425E+00
|
|
hartree : 9.72660222673723E-01
|
|
xc : -3.21247524823238E+00
|
|
Ewald energy : -8.99667321169082E+00
|
|
psp_core : -1.06397509684384E-01
|
|
local_psp : -3.21752369786503E+00
|
|
spherical_terms : 1.46296768925377E+00
|
|
total_energy : -8.87836904221087E+00
|
|
total_energy_eV : -2.41592708058340E+02
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 2, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : 5.44840879084540E-01
|
|
Ewald energy : -8.99667321169082E+00
|
|
psp_core : -1.06397509684384E-01
|
|
xc_dc : -3.84032624900259E-01
|
|
spherical_terms : 6.38934267425200E-02
|
|
total_energy_dc : -8.87836904044840E+00
|
|
total_energy_dc_eV : -2.41592708010381E+02
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.49429605E-04 sigma(3 2)= 3.56358691E-06
|
|
sigma(2 2)= -1.85110626E-04 sigma(3 1)= -4.80279549E-06
|
|
sigma(3 3)= -1.52631736E-04 sigma(2 1)= -2.97840521E-06
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 4.7777E+00 GPa]
|
|
- sigma(1 1)= -4.39637004E+00 sigma(3 2)= 1.04844329E-01
|
|
- sigma(2 2)= -5.44614173E+00 sigma(3 1)= -1.41303098E-01
|
|
- sigma(3 3)= -4.49057996E+00 sigma(2 1)= -8.76276919E-02
|
|
|
|
================================================================================
|
|
== DATASET 3 ==================================================================
|
|
- mpi_nproc: 4, 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: 35, }
|
|
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: 1, }
|
|
...
|
|
|
|
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 33.875 33.843
|
|
|
|
================================================================================
|
|
|
|
--- !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 8.010E-15 1.535E+00
|
|
ETOT 2 -8.8801453691210 3.225E-02 5.319E-20 1.474E-01
|
|
ETOT 3 -8.8780444943385 2.101E-03 5.957E-13 1.674E-02
|
|
ETOT 4 -8.8782374002653 -1.929E-04 2.344E-14 1.480E-03
|
|
ETOT 5 -8.8783531245697 -1.157E-04 3.845E-15 1.726E-04
|
|
ETOT 6 -8.8783689518403 -1.583E-05 9.243E-16 1.975E-05
|
|
ETOT 7 -8.8783690206765 -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 -7.958E-11 9.890E-21 2.506E-14
|
|
ETOT 14 -8.8783690404490 -4.583E-11 6.261E-21 8.828E-16
|
|
ETOT 15 -8.8783690404484 5.933E-13 9.776E-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)= -1.85110626E-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: 5.933E-13, res2: 7.098E-17, residm: 9.776E-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, -1.85110626E-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
|
|
- [ 3.48918256E-03, -5.17472818E-03, -3.40747079E-03, ]
|
|
- [ -3.48918256E-03, 5.17472818E-03, 3.40747079E-03, ]
|
|
force_length_stats: {min: 7.11077097E-03, max: 7.11077097E-03, mean: 7.11077097E-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 = -0.546487145340585
|
|
Compensation charge over fine fft grid = -0.546468177235608
|
|
|
|
==== 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= 36.032E-22; max= 97.756E-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 0.042501523541 -0.000438707264 0.008278578389
|
|
2 -0.043320466124 0.000378410420 -0.008576877859
|
|
|
|
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 0.00348918255507 -0.00517472817984 -0.00340747078665
|
|
2 -0.00348918255507 0.00517472817984 0.00340747078665
|
|
frms,max,avg= 4.1054055E-03 5.1747282E-03 -2.302E-05 5.285E-05 2.905E-05 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 0.17942096583610 -0.26609519946657 -0.17521917811702
|
|
2 -0.17942096583610 0.26609519946657 0.17521917811702
|
|
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 : 4.21907271334552E+00
|
|
hartree : 9.72660222733732E-01
|
|
xc : -3.21247524826788E+00
|
|
Ewald energy : -8.99667321169082E+00
|
|
psp_core : -1.06397509684384E-01
|
|
local_psp : -3.21752369795771E+00
|
|
spherical_terms : 1.46296768927256E+00
|
|
total_energy : -8.87836904224898E+00
|
|
total_energy_eV : -2.41592708059378E+02
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 3, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : 5.44840879141205E-01
|
|
Ewald energy : -8.99667321169082E+00
|
|
psp_core : -1.06397509684384E-01
|
|
xc_dc : -3.84032624953093E-01
|
|
spherical_terms : 6.38934267386852E-02
|
|
total_energy_dc : -8.87836904044840E+00
|
|
total_energy_dc_eV : -2.41592708010381E+02
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.49429606E-04 sigma(3 2)= 3.56358682E-06
|
|
sigma(2 2)= -1.85110626E-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: 4, 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: 35, }
|
|
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: 1, }
|
|
...
|
|
|
|
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 33.875 33.843
|
|
|
|
================================================================================
|
|
|
|
--- !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 -8.9120578458857 -8.912E+00 9.639E-05 1.532E+00
|
|
ETOT 2 -8.8801478929065 3.191E-02 3.260E-08 1.482E-01
|
|
ETOT 3 -8.8780419196397 2.106E-03 1.841E-07 1.670E-02
|
|
ETOT 4 -8.8782381145752 -1.962E-04 4.763E-08 1.445E-03
|
|
ETOT 5 -8.8783539135205 -1.158E-04 6.857E-09 1.547E-04
|
|
ETOT 6 -8.8783689378224 -1.502E-05 1.157E-09 1.769E-05
|
|
ETOT 7 -8.8783690366047 -9.878E-08 1.352E-10 1.096E-06
|
|
ETOT 8 -8.8783689960281 4.058E-08 9.500E-12 7.423E-08
|
|
ETOT 9 -8.8783690310975 -3.507E-08 7.594E-13 3.463E-09
|
|
ETOT 10 -8.8783690442600 -1.316E-08 3.452E-14 2.361E-10
|
|
ETOT 11 -8.8783690417063 2.554E-09 1.487E-15 2.003E-11
|
|
ETOT 12 -8.8783690403546 1.352E-09 1.261E-16 1.099E-12
|
|
ETOT 13 -8.8783690403947 -4.017E-11 6.841E-18 5.362E-14
|
|
ETOT 14 -8.8783690404497 -5.500E-11 3.252E-19 7.543E-16
|
|
ETOT 15 -8.8783690404490 7.887E-13 1.793E-20 1.051E-16
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.49429603E-04 sigma(3 2)= 3.56358700E-06
|
|
sigma(2 2)= -1.85110623E-04 sigma(3 1)= -4.80279617E-06
|
|
sigma(3 3)= -1.52631733E-04 sigma(2 1)= -2.97840503E-06
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 15 was not enough SCF cycles to converge;
|
|
density residual= 1.051E-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: 7.887E-13, res2: 1.051E-16, residm: 1.793E-20, diffor: null, }
|
|
etotal : -8.87836904E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 3.13469281E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -1.49429603E-04, -2.97840503E-06, -4.80279617E-06, ]
|
|
- [ -2.97840503E-06, -1.85110623E-04, 3.56358700E-06, ]
|
|
- [ -4.80279617E-06, 3.56358700E-06, -1.52631733E-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
|
|
- [ 3.48918253E-03, -5.17472797E-03, -3.40747076E-03, ]
|
|
- [ -3.48918253E-03, 5.17472797E-03, 3.40747076E-03, ]
|
|
force_length_stats: {min: 7.11077079E-03, max: 7.11077079E-03, mean: 7.11077079E-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 = -0.546487145233569
|
|
Compensation charge over fine fft grid = -0.546468177371226
|
|
|
|
==== 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= 18.113E-22; max= 17.934E-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 0.042501521830 -0.000438707354 0.008278576920
|
|
2 -0.043320465437 0.000378410359 -0.008576877433
|
|
|
|
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 0.00348918253137 -0.00517472796667 -0.00340747076002
|
|
2 -0.00348918253137 0.00517472796667 0.00340747076002
|
|
frms,max,avg= 4.1054054E-03 5.1747280E-03 -2.302E-05 5.285E-05 2.905E-05 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 0.17942096461716 -0.26609518850459 -0.17521917674715
|
|
2 -0.17942096461716 0.26609518850459 0.17521917674715
|
|
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 0.39974 0.39988
|
|
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 : 4.21907271375942E+00
|
|
hartree : 9.72660222181734E-01
|
|
xc : -3.21247524803019E+00
|
|
Ewald energy : -8.99667321169082E+00
|
|
psp_core : -1.06397509684384E-01
|
|
local_psp : -3.21752369780775E+00
|
|
spherical_terms : 1.46296768923668E+00
|
|
total_energy : -8.87836904203530E+00
|
|
total_energy_eV : -2.41592708053563E+02
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 4, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : 5.44840878575308E-01
|
|
Ewald energy : -8.99667321169082E+00
|
|
psp_core : -1.06397509684384E-01
|
|
xc_dc : -3.84032624474814E-01
|
|
spherical_terms : 6.38934268257466E-02
|
|
total_energy_dc : -8.87836904044896E+00
|
|
total_energy_dc_eV : -2.41592708010397E+02
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.49429603E-04 sigma(3 2)= 3.56358700E-06
|
|
sigma(2 2)= -1.85110623E-04 sigma(3 1)= -4.80279617E-06
|
|
sigma(3 3)= -1.52631733E-04 sigma(2 1)= -2.97840503E-06
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 4.7777E+00 GPa]
|
|
- sigma(1 1)= -4.39636996E+00 sigma(3 2)= 1.04844332E-01
|
|
- sigma(2 2)= -5.44614164E+00 sigma(3 1)= -1.41303118E-01
|
|
- sigma(3 3)= -4.49057988E+00 sigma(2 1)= -8.76276864E-02
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
- iomode 1
|
|
acell 1.0000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr
|
|
amu 3.09737620E+01 2.69815390E+01
|
|
bandpp 3
|
|
densfor_pred 6
|
|
ecut 5.00000000E+00 Hartree
|
|
etotal2 -8.8783690404E+00
|
|
etotal3 -8.8783690404E+00
|
|
etotal4 -8.8783690404E+00
|
|
fcart2 3.4891825639E-03 -5.1747280784E-03 -3.4074707731E-03
|
|
-3.4891825639E-03 5.1747280784E-03 3.4074707731E-03
|
|
fcart3 3.4891825551E-03 -5.1747281798E-03 -3.4074707867E-03
|
|
-3.4891825551E-03 5.1747281798E-03 3.4074707867E-03
|
|
fcart4 3.4891825314E-03 -5.1747279667E-03 -3.4074707600E-03
|
|
-3.4891825314E-03 5.1747279667E-03 3.4074707600E-03
|
|
- fftalg 512
|
|
istwfk 1 1 1 1 1 1 1 1
|
|
ixc -101130
|
|
jdtset 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 3
|
|
ngfft 16 16 16
|
|
ngfftdg 24 24 24
|
|
nkpt 8
|
|
nline 8
|
|
- npband 4
|
|
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
|
|
paral_kgb 1
|
|
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
|
|
strten2 -1.4942960545E-04 -1.8511062614E-04 -1.5263173608E-04
|
|
3.5635869106E-06 -4.8027954867E-06 -2.9784052122E-06
|
|
strten3 -1.4942960572E-04 -1.8511062650E-04 -1.5263173630E-04
|
|
3.5635868237E-06 -4.8027945049E-06 -2.9784049603E-06
|
|
strten4 -1.4942960286E-04 -1.8511062297E-04 -1.5263173346E-04
|
|
3.5635870024E-06 -4.8027961709E-06 -2.9784050251E-06
|
|
tolvrs 1.00000000E-20
|
|
typat 1 2
|
|
useylm 1
|
|
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] Large scale ab initio calculations based on three levels of parallelization
|
|
- F. Bottin, S. Leroux, A. Knyazev, G. Zerah, Comput. Mat. Science 42, 329, (2008).
|
|
- Comment: in case LOBPCG algorithm is used (wfoptalg=4/14/114).
|
|
- Strong suggestion to cite this paper in your publications.
|
|
- This paper is also available at http://www.arxiv.org/abs/0707.3405
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#bottin2008
|
|
-
|
|
- [5] 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
|
|
-
|
|
- [6] 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
|
|
-
|
|
- [7] 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= 4.5 wall= 5.9
|
|
|
|
================================================================================
|
|
|
|
Calculation completed.
|
|
.Delivered 3 WARNINGs and 9 COMMENTs to log file.
|
|
+Overall time at end (sec) : cpu= 19.5 wall= 23.5
|