mirror of https://github.com/abinit/abinit.git
3607 lines
236 KiB
Plaintext
3607 lines
236 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 19h13 )
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- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v7_t82/t82.abi
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- output file -> t82.abo
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- root for input files -> t82i
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- root for output files -> t82o
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DATASET 1 : space group F4_1 3 2 (#210); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 1.
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intxc = 0 ionmov = 0 iscf = 17 lmnmax = 13
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lnmax = 5 mgfft = 16 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 2 nspden = 1 nspinor = 2
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nsppol = 1 nsym = 24 n1xccc = 1 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 8 mffmem = 1 mkmem = 32
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mpw = 153 nfft = 4096 nkpt = 32
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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 6.494 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.600 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
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================================================================================
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DATASET 2 : space group F4_1 3 2 (#210); Bravais cF (face-center cubic)
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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 = -2 lmnmax = 13
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lnmax = 5 mgfft = 16 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 2 nspden = 1 nspinor = 2
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nsppol = 1 nsym = 24 n1xccc = 1 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 22 mffmem = 1 mkmem = 2
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mpw = 150 nfft = 4096 nkpt = 2
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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 3.940 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.103 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
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================================================================================
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DATASET 3 : space group F4_1 3 2 (#210); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 3 (RF).
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intxc = 0 iscf = 7 lmnmax = 13 lnmax = 5
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mgfft = 16 mpssoang = 3 mqgrid = 3001 natom = 2
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nloc_mem = 2 nspden = 1 nspinor = 2 nsppol = 1
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nsym = 24 n1xccc = 1 ntypat = 1 occopt = 1
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xclevel = 1
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- mband = 22 mffmem = 1 mkmem = 2
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- mkqmem = 2 mk1mem = 2 mpw = 150
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nfft = 4096 nkpt = 2
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================================================================================
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P This job should need less than 2.371 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.103 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
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================================================================================
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DATASET 4 : space group F4_1 3 2 (#210); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 4 (RF).
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intxc = 0 iscf = 7 lmnmax = 13 lnmax = 5
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mgfft = 16 mpssoang = 3 mqgrid = 3001 natom = 2
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nloc_mem = 2 nspden = 1 nspinor = 2 nsppol = 1
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nsym = 24 n1xccc = 1 ntypat = 1 occopt = 1
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xclevel = 1
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- mband = 22 mffmem = 1 mkmem = 2
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- mkqmem = 2 mk1mem = 2 mpw = 150
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nfft = 4096 nkpt = 2
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================================================================================
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P This job should need less than 2.371 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.103 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
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================================================================================
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DATASET 5 : space group F4_1 3 2 (#210); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 5 (RF).
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intxc = 0 iscf = 7 lmnmax = 13 lnmax = 5
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mgfft = 16 mpssoang = 3 mqgrid = 3001 natom = 2
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nloc_mem = 2 nspden = 1 nspinor = 2 nsppol = 1
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nsym = 24 n1xccc = 1 ntypat = 1 occopt = 1
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xclevel = 1
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- mband = 22 mffmem = 1 mkmem = 1
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- mkqmem = 1 mk1mem = 1 mpw = 137
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nfft = 4096 nkpt = 1
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================================================================================
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P This job should need less than 1.977 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.048 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
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================================================================================
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DATASET 6 : space group F4_1 3 2 (#210); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 6 (RF).
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intxc = 0 iscf = 7 lmnmax = 13 lnmax = 5
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mgfft = 16 mpssoang = 3 mqgrid = 3001 natom = 2
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nloc_mem = 2 nspden = 1 nspinor = 2 nsppol = 1
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nsym = 24 n1xccc = 1 ntypat = 1 occopt = 1
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xclevel = 1
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- mband = 22 mffmem = 1 mkmem = 1
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- mkqmem = 1 mk1mem = 1 mpw = 137
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nfft = 4096 nkpt = 1
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================================================================================
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P This job should need less than 1.977 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.048 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
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================================================================================
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--------------------------------------------------------------------------------
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------------- Echo of variables that govern the present computation ------------
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--------------------------------------------------------------------------------
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-
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- outvars: echo of selected default values
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- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 10
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-
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- outvars: echo of global parameters not present in the input file
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- max_nthreads = 0
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-
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-outvars: echo values of preprocessed input variables --------
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acell 1.0263106673E+01 1.0263106673E+01 1.0263106673E+01 Bohr
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amu 2.80855000E+01
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ecut 5.00000000E+00 Hartree
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- fftalg 512
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getden1 0
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getden2 1
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getden3 1
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getden4 1
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getden5 1
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getden6 1
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getwfk1 0
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getwfk2 0
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getwfk3 2
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getwfk4 2
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getwfk5 2
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getwfk6 2
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iscf1 17
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iscf2 -2
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iscf3 7
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iscf4 7
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iscf5 7
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iscf6 7
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istwfk1 1 0 0 0 1 0 0 0 0 0
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0 0 0 0 0 0 0 0 0 0
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1 0 0 0 0 0 0 0 0 0
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0 0
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istwfk2 1 0
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istwfk3 1 0
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istwfk4 1 0
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istwfk5 1
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istwfk6 1
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ixc 7
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jdtset 1 2 3 4 5 6
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kpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
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1.25000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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3.75000000E-01 0.00000000E+00 0.00000000E+00
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5.00000000E-01 0.00000000E+00 0.00000000E+00
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1.25000000E-01 1.25000000E-01 0.00000000E+00
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2.50000000E-01 1.25000000E-01 0.00000000E+00
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3.75000000E-01 1.25000000E-01 0.00000000E+00
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5.00000000E-01 1.25000000E-01 0.00000000E+00
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-3.75000000E-01 1.25000000E-01 0.00000000E+00
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-2.50000000E-01 1.25000000E-01 0.00000000E+00
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-1.25000000E-01 1.25000000E-01 0.00000000E+00
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2.50000000E-01 2.50000000E-01 0.00000000E+00
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3.75000000E-01 2.50000000E-01 0.00000000E+00
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5.00000000E-01 2.50000000E-01 0.00000000E+00
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-3.75000000E-01 2.50000000E-01 0.00000000E+00
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-2.50000000E-01 2.50000000E-01 0.00000000E+00
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3.75000000E-01 3.75000000E-01 0.00000000E+00
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5.00000000E-01 3.75000000E-01 0.00000000E+00
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-3.75000000E-01 3.75000000E-01 0.00000000E+00
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5.00000000E-01 5.00000000E-01 0.00000000E+00
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3.75000000E-01 2.50000000E-01 1.25000000E-01
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5.00000000E-01 2.50000000E-01 1.25000000E-01
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-3.75000000E-01 2.50000000E-01 1.25000000E-01
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5.00000000E-01 3.75000000E-01 1.25000000E-01
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-3.75000000E-01 3.75000000E-01 1.25000000E-01
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-2.50000000E-01 3.75000000E-01 1.25000000E-01
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-1.25000000E-01 3.75000000E-01 1.25000000E-01
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-3.75000000E-01 5.00000000E-01 1.25000000E-01
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-2.50000000E-01 5.00000000E-01 1.25000000E-01
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-1.25000000E-01 5.00000000E-01 1.25000000E-01
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-2.50000000E-01 5.00000000E-01 2.50000000E-01
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kpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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kpt3 0.00000000E+00 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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kpt4 0.00000000E+00 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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kpt5 0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt6 0.00000000E+00 0.00000000E+00 0.00000000E+00
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kptopt1 4
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kptopt2 0
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kptopt3 0
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kptopt4 0
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kptopt5 0
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kptopt6 0
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kptrlatt 8 0 0 0 8 0 0 0 8
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kptrlen1 5.80568986E+01
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kptrlen2 3.00000000E+01
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kptrlen3 3.00000000E+01
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kptrlen4 3.00000000E+01
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kptrlen5 3.00000000E+01
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kptrlen6 3.00000000E+01
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P mkmem1 32
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P mkmem2 2
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P mkmem3 2
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P mkmem4 2
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P mkmem5 1
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P mkmem6 1
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P mkqmem1 32
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P mkqmem2 2
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P mkqmem3 2
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P mkqmem4 2
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P mkqmem5 1
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P mkqmem6 1
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P mk1mem1 32
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P mk1mem2 2
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P mk1mem3 2
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P mk1mem4 2
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P mk1mem5 1
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P mk1mem6 1
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natom 2
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nband1 8
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nband2 22
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nband3 22
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nband4 22
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nband5 22
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nband6 22
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nbdbuf1 0
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nbdbuf2 4
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nbdbuf3 0
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nbdbuf4 0
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nbdbuf5 0
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nbdbuf6 0
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ndtset 6
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ngfft 16 16 16
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ngfftdg 24 24 24
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nkpt1 32
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nkpt2 2
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nkpt3 2
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nkpt4 2
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nkpt5 1
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nkpt6 1
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nspinor 2
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nstep 100
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nsym 24
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ntypat 1
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occ1 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000
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occ3 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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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000
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occ4 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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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000
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occ5 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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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000
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occ6 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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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000
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optdriver1 0
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optdriver2 0
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optdriver3 1
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optdriver4 1
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optdriver5 1
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optdriver6 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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prtpot1 0
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prtpot2 0
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prtpot3 1
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prtpot4 1
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prtpot5 1
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prtpot6 1
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rfelfd1 0
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rfelfd2 0
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rfelfd3 2
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rfelfd4 2
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rfelfd5 2
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rfelfd6 2
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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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shiftk1 0.00000000E+00 0.00000000E+00 0.00000000E+00
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shiftk2 5.00000000E-01 5.00000000E-01 5.00000000E-01
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shiftk3 5.00000000E-01 5.00000000E-01 5.00000000E-01
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shiftk4 5.00000000E-01 5.00000000E-01 5.00000000E-01
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shiftk5 5.00000000E-01 5.00000000E-01 5.00000000E-01
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shiftk6 5.00000000E-01 5.00000000E-01 5.00000000E-01
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spgroup 210
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symrel 1 0 0 0 1 0 0 0 1 0 -1 1 0 -1 0 1 -1 0
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-1 0 0 -1 0 1 -1 1 0 0 1 -1 1 0 -1 0 0 -1
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1 0 0 1 -1 0 1 0 -1 0 1 -1 -1 1 0 0 1 0
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-1 0 0 0 0 -1 0 -1 0 0 -1 1 0 0 1 -1 0 1
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-1 0 1 -1 1 0 -1 0 0 0 -1 0 1 -1 0 0 -1 1
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1 0 -1 0 0 -1 0 1 -1 0 1 0 0 0 1 1 0 0
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-1 0 1 0 -1 1 0 0 1 0 1 0 0 1 -1 -1 1 0
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1 0 -1 1 0 0 1 -1 0 0 -1 0 -1 0 0 0 0 -1
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0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0
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0 0 1 1 0 0 0 1 0 -1 1 0 -1 0 0 -1 0 1
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0 0 -1 0 -1 0 -1 0 0 -1 1 0 0 1 0 0 1 -1
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0 0 1 -1 0 1 0 -1 1 1 -1 0 1 0 -1 1 0 0
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tnons 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.2500000 0.2500000 0.2500000 0.2500000 0.2500000 0.2500000
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0.2500000 0.2500000 0.2500000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.2500000 0.2500000 0.2500000 0.2500000 0.2500000 0.2500000
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0.2500000 0.2500000 0.2500000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.2500000 0.2500000 0.2500000 0.2500000 0.2500000 0.2500000
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0.2500000 0.2500000 0.2500000 0.2500000 0.2500000 0.2500000
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tolvrs1 1.20000000E-18
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tolvrs2 0.00000000E+00
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tolvrs3 0.00000000E+00
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tolvrs4 0.00000000E+00
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tolvrs5 0.00000000E+00
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tolvrs6 0.00000000E+00
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tolwfr1 0.00000000E+00
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tolwfr2 1.00000000E-22
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tolwfr3 1.00000000E-22
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tolwfr4 1.00000000E-22
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tolwfr5 1.00000000E-22
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tolwfr6 1.00000000E-22
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typat 1 1
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useylm 1
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wtk1 0.00195 0.01563 0.01563 0.01563 0.00781 0.01172
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0.04688 0.04688 0.04688 0.04688 0.04688 0.02344
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0.01172 0.04688 0.04688 0.04688 0.02344 0.01172
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0.04688 0.02344 0.00586 0.04688 0.04688 0.02344
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0.04688 0.04688 0.04688 0.04688 0.02344 0.04688
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0.02344 0.01172
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wtk2 1.00000 1.00000
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wtk3 0.50000 0.50000
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wtk4 0.50000 0.50000
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wtk5 1.00000
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wtk6 1.00000
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xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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1.3577505352E+00 1.3577505352E+00 1.3577505352E+00
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xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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2.5657766683E+00 2.5657766683E+00 2.5657766683E+00
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xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
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znucl 14.00000
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================================================================================
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chkinp: Checking input parameters for consistency, jdtset= 1.
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chkinp: Checking input parameters for consistency, jdtset= 2.
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chkinp: Checking input parameters for consistency, jdtset= 3.
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chkinp: Checking input parameters for consistency, jdtset= 4.
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chkinp: Checking input parameters for consistency, jdtset= 5.
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chkinp: Checking input parameters for consistency, jdtset= 6.
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================================================================================
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== DATASET 1 ==================================================================
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- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
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--- !DatasetInfo
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iteration_state: {dtset: 1, }
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dimensions: {natom: 2, nkpt: 32, mband: 8, nsppol: 1, nspinor: 2, nspden: 1, mpw: 153, }
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cutoff_energies: {ecut: 5.0, pawecutdg: 10.0, }
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electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
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meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
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|
...
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
|
|
Citation for XC functional:
|
|
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 5.1315533 5.1315533 G(1)= -0.0974364 0.0974364 0.0974364
|
|
R(2)= 5.1315533 0.0000000 5.1315533 G(2)= 0.0974364 -0.0974364 0.0974364
|
|
R(3)= 5.1315533 5.1315533 0.0000000 G(3)= 0.0974364 0.0974364 -0.0974364
|
|
Unit cell volume ucvol= 2.7025674E+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)= 2.19031
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.32318
|
|
|
|
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= 13.492877 Hartrees makes boxcut=2
|
|
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Si-LDA.paw
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Si-LDA.paw
|
|
- Paw atomic data for element Si - Generated by AtomPAW (N. Holzwarth) + AtomPAW2Abinit v3.1.1
|
|
- 14.00000 4.00000 20070412 znucl, zion, pspdat
|
|
7 7 2 0 1398 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
Pseudopotential format is: paw3
|
|
basis_size (lnmax)= 5 (lmn_size= 13), orbitals= 0 0 1 1 2
|
|
Spheres core radius: rc_sph= 2.00437498
|
|
4 radial meshes are used:
|
|
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1398 , AA= 0.43309E-03 BB= 0.60633E-02
|
|
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size=1393 , AA= 0.43309E-03 BB= 0.60633E-02
|
|
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size=1508 , AA= 0.43309E-03 BB= 0.60633E-02
|
|
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size=1658 , AA= 0.43309E-03 BB= 0.60633E-02
|
|
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
|
|
Radius for shape functions = sphere core radius
|
|
Radial grid used for partial waves is grid 1
|
|
Radial grid used for projectors is grid 2
|
|
Radial grid used for (t)core density is grid 3
|
|
Radial grid used for Vloc is grid 4
|
|
Compensation charge density is taken into account in XC energy/potential
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
5.68697669E+01 ecore*ucvol(ha*bohr**3)
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 144.783 144.750
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, }
|
|
solver: {iscf: 17, nstep: 100, nline: 4, wfoptalg: 10, }
|
|
tolerances: {tolvrs: 1.20E-18, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2
|
|
ETOT 1 -8.0380420449009 -8.038E+00 2.016E-02 1.642E+00
|
|
ETOT 2 -8.0286519914293 9.390E-03 2.880E-06 2.555E-01
|
|
ETOT 3 -8.0255166218437 3.135E-03 6.714E-06 3.727E-03
|
|
ETOT 4 -8.0255515974171 -3.498E-05 2.046E-08 1.179E-04
|
|
ETOT 5 -8.0255487265521 2.871E-06 8.009E-09 7.495E-06
|
|
ETOT 6 -8.0255488364861 -1.099E-07 4.717E-10 3.890E-08
|
|
ETOT 7 -8.0255488371671 -6.810E-10 1.087E-12 3.401E-10
|
|
ETOT 8 -8.0255488371729 -5.832E-12 8.922E-15 5.945E-11
|
|
ETOT 9 -8.0255488371718 1.066E-12 1.027E-15 1.640E-13
|
|
ETOT 10 -8.0255488371718 5.151E-14 1.715E-18 9.208E-16
|
|
ETOT 11 -8.0255488371718 3.197E-14 1.711E-19 1.271E-16
|
|
ETOT 12 -8.0255488371717 6.750E-14 4.141E-21 9.089E-19
|
|
|
|
At SCF step 12 nres2 = 9.09E-19 < tolvrs= 1.20E-18 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 7.24687649E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 7.24687649E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 7.24687649E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1315533, 5.1315533, ]
|
|
- [ 5.1315533, 0.0000000, 5.1315533, ]
|
|
- [ 5.1315533, 5.1315533, 0.0000000, ]
|
|
lattice_lengths: [ 7.25711, 7.25711, 7.25711, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.7025674E+02
|
|
convergence: {deltae: 6.750E-14, res2: 9.089E-19, residm: 4.141E-21, diffor: null, }
|
|
etotal : -8.02554884E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.97515569E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 7.24687649E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 7.24687649E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 7.24687649E-05, ]
|
|
pressure_GPa: -2.1321E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si]
|
|
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -3.07455015E-31, 1.02485005E-31, 1.02485005E-31, ]
|
|
- [ 3.07455015E-31, -1.02485005E-31, -1.02485005E-31, ]
|
|
force_length_stats: {min: 3.39904309E-31, max: 3.39904309E-31, mean: 3.39904309E-31, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00437 1.77584208
|
|
2 2.00437 1.77584208
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = -0.236110794612676
|
|
Compensation charge over fine fft grid = -0.236113683385117
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1 - Component up-up
|
|
=== REAL PART:
|
|
0.46696 -1.46040 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-1.46040 3.55320 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.11629 0.00000 0.00000 -0.36677 0.00000 0.00000 0.00000 0.00000 0.00000 0.00031 ...
|
|
0.00000 0.00000 0.00000 0.11629 0.00000 0.00000 -0.36677 0.00000 0.00031 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.11629 0.00000 0.00000 -0.36677 0.00000 0.00031 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.36677 0.00000 0.00000 1.19836 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00086 ...
|
|
0.00000 0.00000 0.00000 -0.36677 0.00000 0.00000 1.19836 0.00000 -0.00086 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.36677 0.00000 0.00000 1.19836 0.00000 -0.00086 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00031 0.00000 0.00000 -0.00086 0.00000 -0.01192 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00031 0.00000 0.00000 -0.00086 0.00000 -0.01192 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01193 0.00000 ...
|
|
0.00000 0.00000 0.00031 0.00000 0.00000 -0.00086 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01192 ...
|
|
... only 12 components have been written...
|
|
=== 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 -0.00039 -0.00000 -0.00000 0.00126 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00039 0.00000 -0.00000 -0.00126 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00126 -0.00000 -0.00000 -0.00408 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00126 0.00000 0.00000 0.00408 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00002 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00000 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Component dwn-dwn
|
|
=== REAL PART:
|
|
0.46696 -1.46040 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-1.46040 3.55320 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.11629 0.00000 0.00000 -0.36677 0.00000 0.00000 0.00000 0.00000 0.00000 0.00031 ...
|
|
0.00000 0.00000 0.00000 0.11629 0.00000 0.00000 -0.36677 0.00000 0.00031 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.11629 0.00000 0.00000 -0.36677 0.00000 0.00031 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.36677 0.00000 0.00000 1.19836 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00086 ...
|
|
0.00000 0.00000 0.00000 -0.36677 0.00000 0.00000 1.19836 0.00000 -0.00086 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.36677 0.00000 0.00000 1.19836 0.00000 -0.00086 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00031 0.00000 0.00000 -0.00086 0.00000 -0.01192 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00031 0.00000 0.00000 -0.00086 0.00000 -0.01192 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01193 0.00000 ...
|
|
0.00000 0.00000 0.00031 0.00000 0.00000 -0.00086 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01192 ...
|
|
... only 12 components have been written...
|
|
=== 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 0.00039 -0.00000 -0.00000 -0.00126 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00039 0.00000 -0.00000 0.00126 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00126 -0.00000 -0.00000 0.00408 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00126 0.00000 0.00000 -0.00408 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00000 ...
|
|
... only 12 components have been written...
|
|
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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00039 0.00000 0.00000 -0.00126 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00039 0.00000 0.00000 0.00126 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00126 0.00000 0.00000 0.00408 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00126 0.00000 0.00000 -0.00408 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 ...
|
|
... only 12 components have been written...
|
|
=== 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 0.00039 -0.00000 -0.00000 -0.00126 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00039 -0.00000 -0.00000 0.00126 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00126 0.00000 -0.00000 0.00408 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00126 0.00000 0.00000 -0.00408 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00002 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00003 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00000 ...
|
|
... only 12 components have been written...
|
|
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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00039 0.00000 0.00000 0.00126 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00039 0.00000 0.00000 -0.00126 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00126 0.00000 0.00000 -0.00408 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00126 0.00000 0.00000 0.00408 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 ...
|
|
... only 12 components have been written...
|
|
=== 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 0.00039 -0.00000 -0.00000 -0.00126 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00039 -0.00000 -0.00000 0.00126 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00126 0.00000 -0.00000 0.00408 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00126 0.00000 0.00000 -0.00408 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00002 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00003 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00000 ...
|
|
... only 12 components have been written...
|
|
Atom # 2 - Component up-up
|
|
=== REAL PART:
|
|
0.46696 -1.46040 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-1.46040 3.55320 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.11629 0.00000 0.00000 -0.36677 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00031 ...
|
|
0.00000 0.00000 0.00000 0.11629 0.00000 0.00000 -0.36677 0.00000 -0.00031 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.11629 0.00000 0.00000 -0.36677 0.00000 -0.00031 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.36677 0.00000 0.00000 1.19836 0.00000 0.00000 0.00000 0.00000 0.00000 0.00086 ...
|
|
0.00000 0.00000 0.00000 -0.36677 0.00000 0.00000 1.19836 0.00000 0.00086 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.36677 0.00000 0.00000 1.19836 0.00000 0.00086 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00031 0.00000 0.00000 0.00086 0.00000 -0.01192 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00031 0.00000 0.00000 0.00086 0.00000 -0.01192 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01193 0.00000 ...
|
|
0.00000 0.00000 -0.00031 0.00000 0.00000 0.00086 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01192 ...
|
|
... only 12 components have been written...
|
|
=== 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 -0.00039 -0.00000 -0.00000 0.00126 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00039 0.00000 -0.00000 -0.00126 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00126 -0.00000 -0.00000 -0.00408 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00126 0.00000 0.00000 0.00408 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00002 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00000 ...
|
|
... only 12 components have been written...
|
|
Atom # 2 - Component dwn-dwn
|
|
=== REAL PART:
|
|
0.46696 -1.46040 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-1.46040 3.55320 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.11629 0.00000 0.00000 -0.36677 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00031 ...
|
|
0.00000 0.00000 0.00000 0.11629 0.00000 0.00000 -0.36677 0.00000 -0.00031 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.11629 0.00000 0.00000 -0.36677 0.00000 -0.00031 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.36677 0.00000 0.00000 1.19836 0.00000 0.00000 0.00000 0.00000 0.00000 0.00086 ...
|
|
0.00000 0.00000 0.00000 -0.36677 0.00000 0.00000 1.19836 0.00000 0.00086 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.36677 0.00000 0.00000 1.19836 0.00000 0.00086 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00031 0.00000 0.00000 0.00086 0.00000 -0.01192 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00031 0.00000 0.00000 0.00086 0.00000 -0.01192 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01193 0.00000 ...
|
|
0.00000 0.00000 -0.00031 0.00000 0.00000 0.00086 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01192 ...
|
|
... only 12 components have been written...
|
|
=== 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 0.00039 -0.00000 -0.00000 -0.00126 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00039 0.00000 -0.00000 0.00126 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00126 -0.00000 -0.00000 0.00408 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00126 0.00000 0.00000 -0.00408 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00000 ...
|
|
... only 12 components have been written...
|
|
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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00039 0.00000 0.00000 -0.00126 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00039 0.00000 0.00000 0.00126 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00126 0.00000 0.00000 0.00408 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00126 0.00000 0.00000 -0.00408 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 ...
|
|
... only 12 components have been written...
|
|
=== 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 0.00039 -0.00000 -0.00000 -0.00126 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00039 -0.00000 -0.00000 0.00126 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00126 0.00000 -0.00000 0.00408 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00126 0.00000 0.00000 -0.00408 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00002 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00003 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00000 ...
|
|
... only 12 components have been written...
|
|
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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00039 0.00000 0.00000 0.00126 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00039 0.00000 0.00000 -0.00126 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00126 0.00000 0.00000 -0.00408 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00126 0.00000 0.00000 0.00408 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 ...
|
|
... only 12 components have been written...
|
|
=== 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 0.00039 -0.00000 -0.00000 -0.00126 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00039 -0.00000 -0.00000 0.00126 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00126 0.00000 -0.00000 0.00408 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00126 0.00000 0.00000 -0.00408 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00002 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00003 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00000 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1 - Component dens (n)
|
|
=== REAL PART:
|
|
1.44777 -0.01972 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.01972 0.00038 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 1.09267 0.00000 0.00000 0.00874 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.14476 ...
|
|
0.00000 0.00000 0.00000 1.09267 0.00000 0.00000 0.00874 -0.00000 0.14476 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 1.09267 0.00000 0.00000 0.00874 0.00000 0.14476 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00874 0.00000 0.00000 0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00116 ...
|
|
0.00000 0.00000 -0.00000 0.00874 0.00000 0.00000 0.00011 -0.00000 0.00116 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.00874 0.00000 -0.00000 0.00011 0.00000 0.00116 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.14476 0.00000 0.00000 0.00116 0.00000 0.03412 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 0.14476 0.00000 0.00000 0.00116 0.00000 0.03412 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01044 0.00000 ...
|
|
0.00000 0.00000 0.14476 0.00000 0.00000 0.00116 0.00000 -0.00000 0.00000 0.00000 0.00000 0.03412 ...
|
|
... only 12 components have been written...
|
|
=== 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 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
... only 12 components have been written...
|
|
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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
... only 12 components have been written...
|
|
=== 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 0.00419 0.00000 -0.00000 -0.00029 -0.00000 0.00009 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00419 -0.00000 -0.00000 0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00009 ...
|
|
0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00004 -0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00029 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00004 ...
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00009 0.00000 0.00000 0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00009 0.00000 0.00000 -0.00004 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 ...
|
|
... only 12 components have been written...
|
|
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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
... only 12 components have been written...
|
|
=== 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 -0.00001 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.00419 -0.00000 0.00000 -0.00029 -0.00000 0.00009 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00419 -0.00000 -0.00000 0.00029 -0.00000 -0.00009 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 -0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00029 0.00000 -0.00000 0.00000 0.00000 0.00004 -0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00009 -0.00000 0.00000 -0.00004 -0.00000 -0.00001 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00009 0.00000 -0.00000 0.00004 0.00000 0.00001 -0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 ...
|
|
... only 12 components have been written...
|
|
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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
... only 12 components have been written...
|
|
=== 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 -0.00419 0.00000 -0.00000 0.00029 0.00000 -0.00009 -0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00419 -0.00000 0.00000 -0.00029 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00009 ...
|
|
0.00000 0.00000 -0.00000 -0.00000 0.00029 0.00000 -0.00000 0.00000 -0.00000 0.00004 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00029 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00004 ...
|
|
0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00009 0.00000 -0.00000 -0.00004 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 -0.00009 -0.00000 -0.00000 0.00004 -0.00000 0.00001 0.00000 -0.00000 ...
|
|
... only 12 components have been written...
|
|
Atom # 2 - Component dens (n)
|
|
=== REAL PART:
|
|
1.44777 -0.01972 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.01972 0.00038 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 1.09267 0.00000 0.00000 0.00874 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.14476 ...
|
|
0.00000 0.00000 0.00000 1.09267 0.00000 0.00000 0.00874 -0.00000 -0.14476 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 1.09267 0.00000 0.00000 0.00874 0.00000 -0.14476 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00874 0.00000 0.00000 0.00011 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00116 ...
|
|
0.00000 0.00000 -0.00000 0.00874 0.00000 0.00000 0.00011 0.00000 -0.00116 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.00874 0.00000 0.00000 0.00011 0.00000 -0.00116 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.14476 0.00000 0.00000 -0.00116 0.00000 0.03412 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.14476 -0.00000 0.00000 -0.00116 0.00000 0.03412 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01044 0.00000 ...
|
|
0.00000 0.00000 -0.14476 0.00000 -0.00000 -0.00116 0.00000 0.00000 0.00000 0.00000 0.00000 0.03412 ...
|
|
... only 12 components have been written...
|
|
=== 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 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
... only 12 components have been written...
|
|
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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
... only 12 components have been written...
|
|
=== 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 0.00419 0.00000 -0.00000 -0.00029 -0.00000 -0.00009 -0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00419 -0.00000 -0.00000 0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00009 ...
|
|
0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 0.00004 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00029 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 ...
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00009 0.00000 -0.00000 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00009 -0.00000 0.00000 0.00004 0.00000 -0.00001 0.00000 0.00000 -0.00000 ...
|
|
... only 12 components have been written...
|
|
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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
... only 12 components have been written...
|
|
=== 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 0.00001 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00419 -0.00000 0.00000 -0.00029 -0.00000 -0.00009 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00419 -0.00000 -0.00000 0.00029 -0.00000 0.00009 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00004 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00029 0.00000 -0.00000 0.00000 0.00000 -0.00004 0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 -0.00009 0.00000 0.00000 0.00004 0.00000 -0.00001 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00009 -0.00000 0.00000 -0.00004 -0.00000 0.00001 -0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 ...
|
|
0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 ...
|
|
... only 12 components have been written...
|
|
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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
... only 12 components have been written...
|
|
=== 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 -0.00419 0.00000 -0.00000 0.00029 -0.00000 0.00009 0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00419 -0.00000 0.00000 -0.00029 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00009 ...
|
|
0.00000 0.00000 -0.00000 0.00000 0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00029 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00004 ...
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00009 -0.00000 0.00000 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 ...
|
|
0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.00009 0.00000 0.00000 -0.00004 0.00000 0.00001 0.00000 -0.00000 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.680E-22; max= 41.409E-22
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.250000000000 0.250000000000 0.250000000000
|
|
rms dE/dt= 1.4875E-30; max dE/dt= 2.1036E-30; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
2 0.000000000000 -0.000000000000 -0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 1.35775053519535 1.35775053519535 1.35775053519535
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 1.9624384E-31 3.0745502E-31 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 1.0091263E-29 1.5809971E-29 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.263106673193 10.263106673193 10.263106673193 bohr
|
|
= 5.431002140781 5.431002140781 5.431002140781 angstroms
|
|
prteigrs : about to open file t82o_DS1_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.19752 Average Vxc (hartree)= -0.33840
|
|
Eigenvalues (hartree) for nkpt= 32 k points:
|
|
kpt# 1, nband= 8, wtk= 0.00195, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.24168 -0.24168 0.19569 0.19569 0.19752 0.19752 0.19752 0.19752
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 1, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 2.99156444465053E+00
|
|
hartree : 5.42394854513400E-01
|
|
xc : -2.47333596350793E+00
|
|
Ewald energy : -8.39792194028310E+00
|
|
psp_core : 2.10428670391146E-01
|
|
local_psp : -2.52623627414821E+00
|
|
spherical_terms : 1.62755737287478E+00
|
|
total_energy : -8.02554883550939E+00
|
|
total_energy_eV : -2.18386290050222E+02
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 1, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : 8.53620086165449E-02
|
|
Ewald energy : -8.39792194028310E+00
|
|
psp_core : 2.10428670391146E-01
|
|
xc_dc : 1.23627624575805E-01
|
|
spherical_terms : -4.70452004720856E-02
|
|
total_energy_dc : -8.02554883717169E+00
|
|
total_energy_dc_eV : -2.18386290095455E+02
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 7.24687649E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 7.24687649E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 7.24687649E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -2.1321E+00 GPa]
|
|
- sigma(1 1)= 2.13210431E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 2.13210431E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 2.13210431E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 2 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 2, }
|
|
dimensions: {natom: 2, nkpt: 2, mband: 22, nsppol: 1, nspinor: 2, nspden: 1, mpw: 150, }
|
|
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: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
|
|
Citation for XC functional:
|
|
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 5.1315533 5.1315533 G(1)= -0.0974364 0.0974364 0.0974364
|
|
R(2)= 5.1315533 0.0000000 5.1315533 G(2)= 0.0974364 -0.0974364 0.0974364
|
|
R(3)= 5.1315533 5.1315533 0.0000000 G(3)= 0.0974364 0.0974364 -0.0974364
|
|
Unit cell volume ucvol= 2.7025674E+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)= 2.19031
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.32318
|
|
|
|
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= 13.492877 Hartrees makes boxcut=2
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t82o_DS2_EIG
|
|
Non-SCF case, kpt 1 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
1.21E-23 1.77E-23 4.14E-23 8.14E-24 7.88E-23 7.11E-23 9.57E-24 5.13E-23
|
|
7.65E-23 3.33E-23 3.49E-23 4.25E-23 3.95E-23 8.21E-24 4.93E-23 3.66E-23
|
|
6.11E-23 9.30E-23 3.15E-19 1.93E-19 9.31E-19 1.60E-19
|
|
-2.4168E-01 -2.4168E-01 1.9569E-01 1.9569E-01 1.9752E-01 1.9752E-01
|
|
1.9752E-01 1.9752E-01 2.8903E-01 2.8903E-01 2.9039E-01 2.9039E-01
|
|
2.9039E-01 2.9039E-01 3.1903E-01 3.1903E-01 4.8017E-01 4.8017E-01
|
|
4.8834E-01 4.8834E-01 4.8834E-01 4.8834E-01
|
|
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
1.83E-23 7.77E-23 6.86E-24 1.14E-23 4.72E-23 2.36E-23 2.16E-23 4.16E-23
|
|
2.45E-23 1.88E-23 2.85E-23 3.52E-23 5.32E-23 5.59E-23 7.03E-23 5.29E-23
|
|
5.25E-24 5.77E-23 5.50E-23 5.14E-23 5.25E-22 1.00E-21
|
|
-2.1247E-01 -2.1247E-01 5.2214E-02 5.2214E-02 1.6790E-01 1.6790E-01
|
|
1.6908E-01 1.6908E-01 2.6992E-01 2.6992E-01 3.2420E-01 3.2420E-01
|
|
3.2505E-01 3.2505E-01 4.4671E-01 4.4671E-01 4.6317E-01 4.6317E-01
|
|
4.6329E-01 4.6329E-01 5.2036E-01 5.2036E-01
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 2, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1315533, 5.1315533, ]
|
|
- [ 5.1315533, 0.0000000, 5.1315533, ]
|
|
- [ 5.1315533, 5.1315533, 0.0000000, ]
|
|
lattice_lengths: [ 7.25711, 7.25711, 7.25711, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.7025674E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.302E-23, diffor: 0.000E+00, }
|
|
etotal : -8.02554884E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.97515569E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si]
|
|
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00437 1.77584208
|
|
2 2.00437 1.77584208
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
Compensation charge over spherical meshes = -0.236110793368614
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1 - Component up-up
|
|
=== REAL PART:
|
|
0.46696 -1.46040 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-1.46040 3.55320 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.11629 0.00000 0.00000 -0.36677 0.00000 0.00000 0.00000 0.00000 0.00000 0.00031 ...
|
|
0.00000 0.00000 0.00000 0.11629 0.00000 0.00000 -0.36677 0.00000 0.00031 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.11629 0.00000 0.00000 -0.36677 0.00000 0.00031 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.36677 0.00000 0.00000 1.19836 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00086 ...
|
|
0.00000 0.00000 0.00000 -0.36677 0.00000 0.00000 1.19836 0.00000 -0.00086 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.36677 0.00000 0.00000 1.19836 0.00000 -0.00086 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00031 0.00000 0.00000 -0.00086 0.00000 -0.01192 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00031 0.00000 0.00000 -0.00086 0.00000 -0.01192 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01193 0.00000 ...
|
|
0.00000 0.00000 0.00031 0.00000 0.00000 -0.00086 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01192 ...
|
|
... only 12 components have been written...
|
|
=== 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 -0.00039 -0.00000 -0.00000 0.00126 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00039 0.00000 -0.00000 -0.00126 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00126 -0.00000 -0.00000 -0.00408 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00126 0.00000 0.00000 0.00408 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00002 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00000 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Component dwn-dwn
|
|
=== REAL PART:
|
|
0.46696 -1.46040 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-1.46040 3.55320 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.11629 0.00000 0.00000 -0.36677 0.00000 0.00000 0.00000 0.00000 0.00000 0.00031 ...
|
|
0.00000 0.00000 0.00000 0.11629 0.00000 0.00000 -0.36677 0.00000 0.00031 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.11629 0.00000 0.00000 -0.36677 0.00000 0.00031 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.36677 0.00000 0.00000 1.19836 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00086 ...
|
|
0.00000 0.00000 0.00000 -0.36677 0.00000 0.00000 1.19836 0.00000 -0.00086 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.36677 0.00000 0.00000 1.19836 0.00000 -0.00086 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00031 0.00000 0.00000 -0.00086 0.00000 -0.01192 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00031 0.00000 0.00000 -0.00086 0.00000 -0.01192 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01193 0.00000 ...
|
|
0.00000 0.00000 0.00031 0.00000 0.00000 -0.00086 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01192 ...
|
|
... only 12 components have been written...
|
|
=== 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 0.00039 -0.00000 -0.00000 -0.00126 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00039 0.00000 -0.00000 0.00126 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00126 -0.00000 -0.00000 0.00408 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00126 0.00000 0.00000 -0.00408 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00000 ...
|
|
... only 12 components have been written...
|
|
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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00039 0.00000 0.00000 -0.00126 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00039 0.00000 0.00000 0.00126 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00126 0.00000 0.00000 0.00408 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00126 0.00000 0.00000 -0.00408 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 ...
|
|
... only 12 components have been written...
|
|
=== 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 0.00039 -0.00000 -0.00000 -0.00126 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00039 -0.00000 -0.00000 0.00126 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00126 0.00000 -0.00000 0.00408 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00126 0.00000 0.00000 -0.00408 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00002 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00003 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00000 ...
|
|
... only 12 components have been written...
|
|
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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00039 0.00000 0.00000 0.00126 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00039 0.00000 0.00000 -0.00126 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00126 0.00000 0.00000 -0.00408 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00126 0.00000 0.00000 0.00408 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 ...
|
|
... only 12 components have been written...
|
|
=== 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 0.00039 -0.00000 -0.00000 -0.00126 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00039 -0.00000 -0.00000 0.00126 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00126 0.00000 -0.00000 0.00408 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00126 0.00000 0.00000 -0.00408 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00002 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00003 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00000 ...
|
|
... only 12 components have been written...
|
|
Atom # 2 - Component up-up
|
|
=== REAL PART:
|
|
0.46696 -1.46040 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-1.46040 3.55320 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.11629 0.00000 0.00000 -0.36677 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00031 ...
|
|
0.00000 0.00000 0.00000 0.11629 0.00000 0.00000 -0.36677 0.00000 -0.00031 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.11629 0.00000 0.00000 -0.36677 0.00000 -0.00031 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.36677 0.00000 0.00000 1.19836 0.00000 0.00000 0.00000 0.00000 0.00000 0.00086 ...
|
|
0.00000 0.00000 0.00000 -0.36677 0.00000 0.00000 1.19836 0.00000 0.00086 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.36677 0.00000 0.00000 1.19836 0.00000 0.00086 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00031 0.00000 0.00000 0.00086 0.00000 -0.01192 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00031 0.00000 0.00000 0.00086 0.00000 -0.01192 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01193 0.00000 ...
|
|
0.00000 0.00000 -0.00031 0.00000 0.00000 0.00086 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01192 ...
|
|
... only 12 components have been written...
|
|
=== 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 -0.00039 -0.00000 -0.00000 0.00126 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00039 0.00000 -0.00000 -0.00126 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00126 -0.00000 -0.00000 -0.00408 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00126 0.00000 0.00000 0.00408 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00002 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00000 ...
|
|
... only 12 components have been written...
|
|
Atom # 2 - Component dwn-dwn
|
|
=== REAL PART:
|
|
0.46696 -1.46040 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-1.46040 3.55320 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.11629 0.00000 0.00000 -0.36677 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00031 ...
|
|
0.00000 0.00000 0.00000 0.11629 0.00000 0.00000 -0.36677 0.00000 -0.00031 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.11629 0.00000 0.00000 -0.36677 0.00000 -0.00031 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.36677 0.00000 0.00000 1.19836 0.00000 0.00000 0.00000 0.00000 0.00000 0.00086 ...
|
|
0.00000 0.00000 0.00000 -0.36677 0.00000 0.00000 1.19836 0.00000 0.00086 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.36677 0.00000 0.00000 1.19836 0.00000 0.00086 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00031 0.00000 0.00000 0.00086 0.00000 -0.01192 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00031 0.00000 0.00000 0.00086 0.00000 -0.01192 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01193 0.00000 ...
|
|
0.00000 0.00000 -0.00031 0.00000 0.00000 0.00086 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01192 ...
|
|
... only 12 components have been written...
|
|
=== 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 0.00039 -0.00000 -0.00000 -0.00126 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00039 0.00000 -0.00000 0.00126 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00126 -0.00000 -0.00000 0.00408 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00126 0.00000 0.00000 -0.00408 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00000 ...
|
|
... only 12 components have been written...
|
|
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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00039 0.00000 0.00000 -0.00126 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00039 0.00000 0.00000 0.00126 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00126 0.00000 0.00000 0.00408 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00126 0.00000 0.00000 -0.00408 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 ...
|
|
... only 12 components have been written...
|
|
=== 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 0.00039 -0.00000 -0.00000 -0.00126 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00039 -0.00000 -0.00000 0.00126 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00126 0.00000 -0.00000 0.00408 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00126 0.00000 0.00000 -0.00408 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00002 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00003 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00000 ...
|
|
... only 12 components have been written...
|
|
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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00039 0.00000 0.00000 0.00126 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00039 0.00000 0.00000 -0.00126 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00126 0.00000 0.00000 -0.00408 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00126 0.00000 0.00000 0.00408 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 ...
|
|
... only 12 components have been written...
|
|
=== 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 0.00039 -0.00000 -0.00000 -0.00126 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00039 -0.00000 -0.00000 0.00126 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00126 0.00000 -0.00000 0.00408 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00126 0.00000 0.00000 -0.00408 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00002 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00003 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00000 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1 - Component dens (n)
|
|
=== REAL PART:
|
|
1.44777 -0.01972 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.01972 0.00038 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 1.09267 0.00000 0.00000 0.00874 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.14476 ...
|
|
0.00000 0.00000 0.00000 1.09267 0.00000 0.00000 0.00874 -0.00000 0.14476 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 1.09267 0.00000 0.00000 0.00874 0.00000 0.14476 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00874 0.00000 0.00000 0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00116 ...
|
|
0.00000 0.00000 -0.00000 0.00874 0.00000 0.00000 0.00011 -0.00000 0.00116 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.00874 0.00000 -0.00000 0.00011 0.00000 0.00116 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.14476 0.00000 0.00000 0.00116 0.00000 0.03412 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 0.14476 0.00000 0.00000 0.00116 0.00000 0.03412 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01044 0.00000 ...
|
|
0.00000 0.00000 0.14476 0.00000 0.00000 0.00116 0.00000 -0.00000 0.00000 0.00000 0.00000 0.03412 ...
|
|
... only 12 components have been written...
|
|
=== 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 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
... only 12 components have been written...
|
|
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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
... only 12 components have been written...
|
|
=== 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 0.00419 0.00000 -0.00000 -0.00029 -0.00000 0.00009 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00419 -0.00000 -0.00000 0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00009 ...
|
|
0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00004 -0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00029 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00004 ...
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00009 0.00000 0.00000 0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00009 0.00000 0.00000 -0.00004 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 ...
|
|
... only 12 components have been written...
|
|
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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
... only 12 components have been written...
|
|
=== 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 -0.00001 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.00419 -0.00000 0.00000 -0.00029 -0.00000 0.00009 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00419 -0.00000 -0.00000 0.00029 -0.00000 -0.00009 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 -0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00029 0.00000 -0.00000 0.00000 0.00000 0.00004 -0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00009 -0.00000 0.00000 -0.00004 -0.00000 -0.00001 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00009 0.00000 -0.00000 0.00004 0.00000 0.00001 -0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 ...
|
|
... only 12 components have been written...
|
|
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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
... only 12 components have been written...
|
|
=== 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 -0.00419 -0.00000 -0.00000 0.00029 -0.00000 -0.00009 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00419 0.00000 -0.00000 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00029 -0.00000 -0.00000 0.00000 -0.00000 0.00004 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00029 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00009 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00004 0.00000 0.00001 0.00000 -0.00000 ...
|
|
... only 12 components have been written...
|
|
Atom # 2 - Component dens (n)
|
|
=== REAL PART:
|
|
1.44777 -0.01972 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.01972 0.00038 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 1.09267 0.00000 0.00000 0.00874 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.14476 ...
|
|
0.00000 0.00000 0.00000 1.09267 0.00000 0.00000 0.00874 -0.00000 -0.14476 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 1.09267 0.00000 0.00000 0.00874 0.00000 -0.14476 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00874 0.00000 0.00000 0.00011 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00116 ...
|
|
0.00000 0.00000 -0.00000 0.00874 0.00000 0.00000 0.00011 0.00000 -0.00116 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.00874 0.00000 0.00000 0.00011 0.00000 -0.00116 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.14476 0.00000 0.00000 -0.00116 0.00000 0.03412 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.14476 -0.00000 0.00000 -0.00116 0.00000 0.03412 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01044 0.00000 ...
|
|
0.00000 0.00000 -0.14476 0.00000 -0.00000 -0.00116 0.00000 0.00000 0.00000 0.00000 0.00000 0.03412 ...
|
|
... only 12 components have been written...
|
|
=== 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 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
... only 12 components have been written...
|
|
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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
... only 12 components have been written...
|
|
=== 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 0.00419 0.00000 -0.00000 -0.00029 -0.00000 -0.00009 -0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00419 -0.00000 -0.00000 0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00009 ...
|
|
0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 0.00004 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00029 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 ...
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00009 0.00000 -0.00000 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00009 -0.00000 0.00000 0.00004 0.00000 -0.00001 0.00000 0.00000 -0.00000 ...
|
|
... only 12 components have been written...
|
|
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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
... only 12 components have been written...
|
|
=== 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 0.00001 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00419 -0.00000 0.00000 -0.00029 -0.00000 -0.00009 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00419 -0.00000 -0.00000 0.00029 -0.00000 0.00009 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00004 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00029 0.00000 -0.00000 0.00000 0.00000 -0.00004 0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 -0.00009 0.00000 0.00000 0.00004 0.00000 -0.00001 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00009 -0.00000 0.00000 -0.00004 -0.00000 0.00001 -0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 ...
|
|
0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 ...
|
|
... only 12 components have been written...
|
|
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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
... only 12 components have been written...
|
|
=== 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 -0.00419 -0.00000 -0.00000 0.00029 -0.00000 0.00009 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00419 0.00000 -0.00000 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00009 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00029 -0.00000 -0.00000 0.00000 -0.00000 -0.00004 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00029 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00009 0.00000 0.00000 0.00004 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00009 0.00000 0.00000 -0.00004 0.00000 0.00001 0.00000 -0.00000 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 39.322E-24; max= 93.016E-24
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.250000000000 0.250000000000 0.250000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 1.35775053519535 1.35775053519535 1.35775053519535
|
|
length scales= 10.263106673193 10.263106673193 10.263106673193 bohr
|
|
= 5.431002140781 5.431002140781 5.431002140781 angstroms
|
|
prteigrs : about to open file t82o_DS2_EIG
|
|
Eigenvalues (hartree) for nkpt= 2 k points:
|
|
kpt# 1, nband= 22, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.24168 -0.24168 0.19569 0.19569 0.19752 0.19752 0.19752 0.19752
|
|
0.28903 0.28903 0.29039 0.29039 0.29039 0.29039 0.31903 0.31903
|
|
0.48017 0.48017 0.48834 0.48834 0.48834 0.48834
|
|
kpt# 2, nband= 22, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-0.21247 -0.21247 0.05221 0.05221 0.16790 0.16790 0.16908 0.16908
|
|
0.26992 0.26992 0.32420 0.32420 0.32505 0.32505 0.44671 0.44671
|
|
0.46317 0.46317 0.46329 0.46329 0.52036 0.52036
|
|
|
|
================================================================================
|
|
== DATASET 3 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 3, }
|
|
dimensions: {natom: 2, nkpt: 2, mband: 22, nsppol: 1, nspinor: 2, nspden: 1, mpw: 150, }
|
|
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: 1, rfelfd: 2, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
|
|
Citation for XC functional:
|
|
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 5.1315533 5.1315533 G(1)= -0.0974364 0.0974364 0.0974364
|
|
R(2)= 5.1315533 0.0000000 5.1315533 G(2)= 0.0974364 -0.0974364 0.0974364
|
|
R(3)= 5.1315533 5.1315533 0.0000000 G(3)= 0.0974364 0.0974364 -0.0974364
|
|
Unit cell volume ucvol= 2.7025674E+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)= 2.19031
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.32318
|
|
|
|
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= 13.492877 Hartrees makes boxcut=2
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
|
==> initialize data related to q vector <==
|
|
|
|
The list of irreducible perturbations for this q vector is:
|
|
1) idir= 1 ipert= 3
|
|
2) idir= 2 ipert= 3
|
|
3) idir= 3 ipert= 3
|
|
|
|
================================================================================
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : derivative vs k along direction 1
|
|
|
|
dfpt_looppert : COMMENT -
|
|
In a d/dk calculation, iscf is set to -3 automatically.
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 3, }
|
|
solver: {iscf: 7, nstep: 100, nline: 4, wfoptalg: 10, }
|
|
tolerances: {tolwfr: 1.00E-22, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 -20.288384342748 -2.029E+01 3.991E-03 0.000E+00
|
|
ETOT 2 -20.288476450079 -9.211E-05 2.585E-07 0.000E+00
|
|
ETOT 3 -20.288476465988 -1.591E-08 2.591E-10 0.000E+00
|
|
ETOT 4 -20.288476465994 -5.926E-12 3.191E-14 0.000E+00
|
|
ETOT 5 -20.288476465994 -7.105E-15 1.061E-16 0.000E+00
|
|
ETOT 6 -20.288476465994 -3.553E-15 7.766E-20 0.000E+00
|
|
ETOT 7 -20.288476465994 -7.105E-15 2.826E-22 0.000E+00
|
|
ETOT 8 -20.288476465994 -3.553E-15 9.250E-23 0.000E+00
|
|
|
|
At SCF step 8 max residual= 9.25E-23 < tolwfr= 1.00E-22 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 37.637E-24; max= 92.498E-24
|
|
dfpt_looppert : ek2= 1.7990502263E+01
|
|
f-sum rule ratio= 2.5681823921E+00
|
|
prteigrs : about to open file t82t_1WF1_EIG
|
|
Expectation of eigenvalue derivatives (hartree) for nkpt= 2 k points:
|
|
(in case of degenerate eigenvalues, averaged derivative)
|
|
kpt# 1, nband= 22, wtk= 0.50000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
Nine components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 7.70210585E-01 eigvalue= -6.77799537E-02 local= -3.39680029E-01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
kin1= -4.62028911E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 1.97627625E+01 enl0= 1.36040243E-01 enl1= 5.65286132E+00
|
|
10: eventually, PAW "on-site" Hxc contribution: epaw1= 0.00000000E+00
|
|
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -2.02884765E+01
|
|
11 Contribution from 1st-order change of wavefunctions overlap
|
|
eovl1 = -1.34615565E-02
|
|
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
|
|
2DEtotal= -0.2028847647E+02 Ha. Also 2DEtotal= -0.552077521051E+03 eV
|
|
( non-var. 2DEtotal : -2.0288476466E+01 Ha)
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : derivative vs k along direction 2
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 3, }
|
|
solver: {iscf: 7, nstep: 100, nline: 4, wfoptalg: 10, }
|
|
tolerances: {tolwfr: 1.00E-22, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 -30.250081820381 -3.025E+01 2.815E-03 0.000E+00
|
|
ETOT 2 -30.250238124523 -1.563E-04 1.084E-06 0.000E+00
|
|
ETOT 3 -30.250238138172 -1.365E-08 2.486E-09 0.000E+00
|
|
ETOT 4 -30.250238138177 -5.677E-12 3.922E-12 0.000E+00
|
|
ETOT 5 -30.250238138177 -2.132E-14 9.990E-15 0.000E+00
|
|
ETOT 6 -30.250238138177 2.487E-14 1.797E-17 0.000E+00
|
|
ETOT 7 -30.250238138177 3.553E-15 4.710E-20 0.000E+00
|
|
ETOT 8 -30.250238138177 -3.553E-15 9.060E-23 0.000E+00
|
|
|
|
At SCF step 8 max residual= 9.06E-23 < tolwfr= 1.00E-22 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 41.137E-24; max= 90.603E-24
|
|
dfpt_looppert : ek2= 1.7990502263E+01
|
|
f-sum rule ratio= 3.8392987407E+00
|
|
prteigrs : about to open file t82t_1WF1_EIG
|
|
Expectation of eigenvalue derivatives (hartree) for nkpt= 2 k points:
|
|
(in case of degenerate eigenvalues, averaged derivative)
|
|
kpt# 1, nband= 22, wtk= 0.50000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
Nine components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 6.87721922E-01 eigvalue= -4.95773707E-02 local= -4.03857535E-01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
kin1= -6.90709127E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.97930289E+01 enl0= 2.12650513E-01 enl1= 8.58070816E+00
|
|
10: eventually, PAW "on-site" Hxc contribution: epaw1= 0.00000000E+00
|
|
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -3.02502381E+01
|
|
11 Contribution from 1st-order change of wavefunctions overlap
|
|
eovl1 = -5.13587535E-03
|
|
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
|
|
2DEtotal= -0.3025023814E+02 Ha. Also 2DEtotal= -0.823150841834E+03 eV
|
|
( non-var. 2DEtotal : -3.0250238138E+01 Ha)
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : derivative vs k along direction 3
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 3, }
|
|
solver: {iscf: 7, nstep: 100, nline: 4, wfoptalg: 10, }
|
|
tolerances: {tolwfr: 1.00E-22, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 -30.250083666960 -3.025E+01 3.991E-03 0.000E+00
|
|
ETOT 2 -30.250238125050 -1.545E-04 1.084E-06 0.000E+00
|
|
ETOT 3 -30.250238137979 -1.293E-08 2.486E-09 0.000E+00
|
|
ETOT 4 -30.250238137984 -5.425E-12 3.922E-12 0.000E+00
|
|
ETOT 5 -30.250238137984 -2.487E-14 9.990E-15 0.000E+00
|
|
ETOT 6 -30.250238137984 0.000E+00 1.797E-17 0.000E+00
|
|
ETOT 7 -30.250238137984 3.553E-15 4.710E-20 0.000E+00
|
|
ETOT 8 -30.250238137984 3.553E-15 9.060E-23 0.000E+00
|
|
|
|
At SCF step 8 max residual= 9.06E-23 < tolwfr= 1.00E-22 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 38.647E-24; max= 90.604E-24
|
|
dfpt_looppert : ek2= 1.7990502263E+01
|
|
f-sum rule ratio= 3.8392987407E+00
|
|
prteigrs : about to open file t82t_1WF1_EIG
|
|
Expectation of eigenvalue derivatives (hartree) for nkpt= 2 k points:
|
|
(in case of degenerate eigenvalues, averaged derivative)
|
|
kpt# 1, nband= 22, wtk= 0.50000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
Nine components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 6.87721922E-01 eigvalue= -4.95773707E-02 local= -4.03857535E-01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
kin1= -6.90709127E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.97930289E+01 enl0= 2.12650513E-01 enl1= 8.58070816E+00
|
|
10: eventually, PAW "on-site" Hxc contribution: epaw1= 0.00000000E+00
|
|
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -3.02502381E+01
|
|
11 Contribution from 1st-order change of wavefunctions overlap
|
|
eovl1 = -5.13587535E-03
|
|
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
|
|
2DEtotal= -0.3025023814E+02 Ha. Also 2DEtotal= -0.823150841829E+03 eV
|
|
( non-var. 2DEtotal : -3.0250238138E+01 Ha)
|
|
|
|
CALCULATION OF EFFECTIVE MASSES
|
|
NOTE : Additional infos (eff. mass eigenvalues, eigenvectors and, if degenerate, average mass) are available in stdout.
|
|
|
|
COMMENTS:
|
|
- At k-point ( 0.000, 0.000, 0.000), bands 15 through 16
|
|
are DEGENERATE (effective mass tensor is therefore not defined).
|
|
See Section IIIB Eqs. (67)-(70) and Appendix E of PRB 93 205147 (2016).
|
|
- Angular average effective mass for Frohlich model is to be averaged over degenerate bands. See later.
|
|
- Associated theta integrals calculated with ntheta= 100 points.
|
|
|
|
K-point ( 0.000, 0.000, 0.000) | band = 15
|
|
Transport equivalent effective mass tensor:
|
|
0.1724343598 0.0000000000 -0.0000000000
|
|
0.0000000000 0.1724343598 -0.0000000000
|
|
-0.0000000000 -0.0000000000 0.1724343598
|
|
Transport equivalent effective mass tensor eigenvalues:
|
|
0.1724343598 0.1724343598 0.1724343597
|
|
Angular average effective mass 1/(<1/m>)= 0.1724343598
|
|
Angular average effective mass for Frohlich model (<m**0.5>)**2= 0.1724343598
|
|
Effective masses along directions: (cart. coord. / red. coord. -> eff. mass)
|
|
1: 1.000000 0.000000 0.000000 / 0.000000 0.707107 0.707107 -> 0.1724343598
|
|
2: 0.577350 0.577350 0.577350 / 0.577350 0.577350 0.577350 -> 0.1724343598
|
|
3: 0.707107 0.707107 0.000000 / 0.408248 0.408248 0.816497 -> 0.1724343598
|
|
|
|
K-point ( 0.000, 0.000, 0.000) | band = 16
|
|
Transport equivalent effective mass tensor:
|
|
0.1724343598 0.0000000000 0.0000000000
|
|
0.0000000000 0.1724343598 -0.0000000000
|
|
0.0000000000 -0.0000000000 0.1724343598
|
|
Transport equivalent effective mass tensor eigenvalues:
|
|
0.1724343598 0.1724343598 0.1724343597
|
|
Angular average effective mass 1/(<1/m>)= 0.1724343598
|
|
Angular average effective mass for Frohlich model (<m**0.5>)**2= 0.1724343598
|
|
Effective masses along directions: (cart. coord. / red. coord. -> eff. mass)
|
|
1: 1.000000 0.000000 0.000000 / 0.000000 0.707107 0.707107 -> 0.1724343598
|
|
2: 0.577350 0.577350 0.577350 / 0.577350 0.577350 0.577350 -> 0.1724343598
|
|
3: 0.707107 0.707107 0.000000 / 0.408248 0.408248 0.816497 -> 0.1724343598
|
|
|
|
Angular average effective mass for Frohlich model, averaged over degenerate bands.
|
|
Value of (<<m**0.5>>)**2 = 1.724344E-01
|
|
Absolute Value of <<m**0.5>> = 4.152522E-01
|
|
|
|
|
|
COMMENTS:
|
|
- At k-point ( 0.250, 0.000, 0.000), bands 15 through 16
|
|
are DEGENERATE (effective mass tensor is therefore not defined).
|
|
See Section IIIB Eqs. (67)-(70) and Appendix E of PRB 93 205147 (2016).
|
|
- Angular average effective mass for Frohlich model is to be averaged over degenerate bands. See later.
|
|
- Associated theta integrals calculated with ntheta= 100 points.
|
|
|
|
K-point ( 0.250, 0.000, 0.000) | band = 15
|
|
Transport equivalent effective mass tensor:
|
|
-0.2095021256 0.1767033636 0.1767033636
|
|
0.1767033636 -0.2095021255 -0.1767033635
|
|
0.1767033636 -0.1767033635 -0.2095021256
|
|
Transport equivalent effective mass tensor eigenvalues:
|
|
-0.5629088527 -0.0327987620 -0.0327987620
|
|
Angular average effective mass 1/(<1/m>)= -0.0478054145
|
|
Angular average effective mass for Frohlich model (<m**0.5>)**2= -0.0613301228
|
|
Effective masses along directions: (cart. coord. / red. coord. -> eff. mass)
|
|
1: 1.000000 0.000000 0.000000 / 0.000000 0.707107 0.707107 -> -0.0478054145
|
|
2: 0.577350 0.577350 0.577350 / 0.577350 0.577350 0.577350 -> -0.0366318061
|
|
3: 0.707107 0.707107 0.000000 / 0.408248 0.408248 0.816497 -> -0.0327987620
|
|
|
|
K-point ( 0.250, 0.000, 0.000) | band = 16
|
|
Transport equivalent effective mass tensor:
|
|
-0.2095021256 0.1767033636 0.1767033636
|
|
0.1767033636 -0.2095021255 -0.1767033636
|
|
0.1767033636 -0.1767033636 -0.2095021256
|
|
Transport equivalent effective mass tensor eigenvalues:
|
|
-0.5629088527 -0.0327987620 -0.0327987620
|
|
Angular average effective mass 1/(<1/m>)= -0.0478054145
|
|
Angular average effective mass for Frohlich model (<m**0.5>)**2= -0.0613301228
|
|
Effective masses along directions: (cart. coord. / red. coord. -> eff. mass)
|
|
1: 1.000000 0.000000 0.000000 / 0.000000 0.707107 0.707107 -> -0.0478054145
|
|
2: 0.577350 0.577350 0.577350 / 0.577350 0.577350 0.577350 -> -0.0366318061
|
|
3: 0.707107 0.707107 0.000000 / 0.408248 0.408248 0.816497 -> -0.0327987620
|
|
|
|
Angular average effective mass for Frohlich model, averaged over degenerate bands.
|
|
Value of (<<m**0.5>>)**2 = 6.133012E-02
|
|
Absolute Value of <<m**0.5>> = 2.476492E-01
|
|
|
|
|
|
END OF EFFECTIVE MASSES SECTION
|
|
|
|
================================================================================
|
|
|
|
---- first-order wavefunction calculations are completed ----
|
|
|
|
|
|
respfn : d/dk was computed, but no 2DTE, so no DDB output.
|
|
|
|
================================================================================
|
|
== DATASET 4 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 4, }
|
|
dimensions: {natom: 2, nkpt: 2, mband: 22, nsppol: 1, nspinor: 2, nspden: 1, mpw: 150, }
|
|
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: 1, rfelfd: 2, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
|
|
Citation for XC functional:
|
|
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 5.1315533 5.1315533 G(1)= -0.0974364 0.0974364 0.0974364
|
|
R(2)= 5.1315533 0.0000000 5.1315533 G(2)= 0.0974364 -0.0974364 0.0974364
|
|
R(3)= 5.1315533 5.1315533 0.0000000 G(3)= 0.0974364 0.0974364 -0.0974364
|
|
Unit cell volume ucvol= 2.7025674E+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)= 2.19031
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.32318
|
|
|
|
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= 13.492877 Hartrees makes boxcut=2
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
|
==> initialize data related to q vector <==
|
|
|
|
The list of irreducible perturbations for this q vector is:
|
|
1) idir= 1 ipert= 3
|
|
2) idir= 2 ipert= 3
|
|
3) idir= 3 ipert= 3
|
|
|
|
================================================================================
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : derivative vs k along direction 1
|
|
|
|
dfpt_looppert : COMMENT -
|
|
In a d/dk calculation, iscf is set to -3 automatically.
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 4, }
|
|
solver: {iscf: 7, nstep: 100, nline: 4, wfoptalg: 10, }
|
|
tolerances: {tolwfr: 1.00E-22, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 -20.288384342748 -2.029E+01 3.991E-03 0.000E+00
|
|
ETOT 2 -20.288476450079 -9.211E-05 2.585E-07 0.000E+00
|
|
ETOT 3 -20.288476465988 -1.591E-08 2.591E-10 0.000E+00
|
|
ETOT 4 -20.288476465994 -5.926E-12 3.191E-14 0.000E+00
|
|
ETOT 5 -20.288476465994 -7.105E-15 1.061E-16 0.000E+00
|
|
ETOT 6 -20.288476465994 -3.553E-15 7.766E-20 0.000E+00
|
|
ETOT 7 -20.288476465994 -7.105E-15 2.826E-22 0.000E+00
|
|
ETOT 8 -20.288476465994 -3.553E-15 9.250E-23 0.000E+00
|
|
|
|
At SCF step 8 max residual= 9.25E-23 < tolwfr= 1.00E-22 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 37.637E-24; max= 92.498E-24
|
|
dfpt_looppert : ek2= 1.7990502263E+01
|
|
f-sum rule ratio= 2.5681823921E+00
|
|
prteigrs : about to open file t82t_1WF1_EIG
|
|
Expectation of eigenvalue derivatives (hartree) for nkpt= 2 k points:
|
|
(in case of degenerate eigenvalues, averaged derivative)
|
|
kpt# 1, nband= 22, wtk= 0.50000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
Nine components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 7.70210585E-01 eigvalue= -6.77799537E-02 local= -3.39680029E-01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
kin1= -4.62028911E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 1.97627625E+01 enl0= 1.36040243E-01 enl1= 5.65286132E+00
|
|
10: eventually, PAW "on-site" Hxc contribution: epaw1= 0.00000000E+00
|
|
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -2.02884765E+01
|
|
11 Contribution from 1st-order change of wavefunctions overlap
|
|
eovl1 = -1.34615565E-02
|
|
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
|
|
2DEtotal= -0.2028847647E+02 Ha. Also 2DEtotal= -0.552077521051E+03 eV
|
|
( non-var. 2DEtotal : -2.0288476466E+01 Ha)
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : derivative vs k along direction 2
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 4, }
|
|
solver: {iscf: 7, nstep: 100, nline: 4, wfoptalg: 10, }
|
|
tolerances: {tolwfr: 1.00E-22, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 -30.250081820381 -3.025E+01 2.815E-03 0.000E+00
|
|
ETOT 2 -30.250238124523 -1.563E-04 1.084E-06 0.000E+00
|
|
ETOT 3 -30.250238138172 -1.365E-08 2.486E-09 0.000E+00
|
|
ETOT 4 -30.250238138177 -5.677E-12 3.922E-12 0.000E+00
|
|
ETOT 5 -30.250238138177 -2.132E-14 9.990E-15 0.000E+00
|
|
ETOT 6 -30.250238138177 2.487E-14 1.797E-17 0.000E+00
|
|
ETOT 7 -30.250238138177 3.553E-15 4.710E-20 0.000E+00
|
|
ETOT 8 -30.250238138177 -3.553E-15 9.060E-23 0.000E+00
|
|
|
|
At SCF step 8 max residual= 9.06E-23 < tolwfr= 1.00E-22 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 41.137E-24; max= 90.603E-24
|
|
dfpt_looppert : ek2= 1.7990502263E+01
|
|
f-sum rule ratio= 3.8392987407E+00
|
|
prteigrs : about to open file t82t_1WF1_EIG
|
|
Expectation of eigenvalue derivatives (hartree) for nkpt= 2 k points:
|
|
(in case of degenerate eigenvalues, averaged derivative)
|
|
kpt# 1, nband= 22, wtk= 0.50000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
Nine components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 6.87721922E-01 eigvalue= -4.95773707E-02 local= -4.03857535E-01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
kin1= -6.90709127E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.97930289E+01 enl0= 2.12650513E-01 enl1= 8.58070816E+00
|
|
10: eventually, PAW "on-site" Hxc contribution: epaw1= 0.00000000E+00
|
|
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -3.02502381E+01
|
|
11 Contribution from 1st-order change of wavefunctions overlap
|
|
eovl1 = -5.13587535E-03
|
|
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
|
|
2DEtotal= -0.3025023814E+02 Ha. Also 2DEtotal= -0.823150841834E+03 eV
|
|
( non-var. 2DEtotal : -3.0250238138E+01 Ha)
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : derivative vs k along direction 3
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 4, }
|
|
solver: {iscf: 7, nstep: 100, nline: 4, wfoptalg: 10, }
|
|
tolerances: {tolwfr: 1.00E-22, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 -30.250083666960 -3.025E+01 3.991E-03 0.000E+00
|
|
ETOT 2 -30.250238125050 -1.545E-04 1.084E-06 0.000E+00
|
|
ETOT 3 -30.250238137979 -1.293E-08 2.486E-09 0.000E+00
|
|
ETOT 4 -30.250238137984 -5.425E-12 3.922E-12 0.000E+00
|
|
ETOT 5 -30.250238137984 -2.487E-14 9.990E-15 0.000E+00
|
|
ETOT 6 -30.250238137984 0.000E+00 1.797E-17 0.000E+00
|
|
ETOT 7 -30.250238137984 3.553E-15 4.710E-20 0.000E+00
|
|
ETOT 8 -30.250238137984 3.553E-15 9.060E-23 0.000E+00
|
|
|
|
At SCF step 8 max residual= 9.06E-23 < tolwfr= 1.00E-22 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 38.647E-24; max= 90.604E-24
|
|
dfpt_looppert : ek2= 1.7990502263E+01
|
|
f-sum rule ratio= 3.8392987407E+00
|
|
prteigrs : about to open file t82t_1WF1_EIG
|
|
Expectation of eigenvalue derivatives (hartree) for nkpt= 2 k points:
|
|
(in case of degenerate eigenvalues, averaged derivative)
|
|
kpt# 1, nband= 22, wtk= 0.50000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
Nine components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 6.87721922E-01 eigvalue= -4.95773707E-02 local= -4.03857535E-01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
kin1= -6.90709127E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.97930289E+01 enl0= 2.12650513E-01 enl1= 8.58070816E+00
|
|
10: eventually, PAW "on-site" Hxc contribution: epaw1= 0.00000000E+00
|
|
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -3.02502381E+01
|
|
11 Contribution from 1st-order change of wavefunctions overlap
|
|
eovl1 = -5.13587535E-03
|
|
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
|
|
2DEtotal= -0.3025023814E+02 Ha. Also 2DEtotal= -0.823150841829E+03 eV
|
|
( non-var. 2DEtotal : -3.0250238138E+01 Ha)
|
|
|
|
CALCULATION OF EFFECTIVE MASSES
|
|
NOTE : Additional infos (eff. mass eigenvalues, eigenvectors and, if degenerate, average mass) are available in stdout.
|
|
|
|
COMMENTS:
|
|
- At k-point ( 0.000, 0.000, 0.000), bands 1 through 2
|
|
are DEGENERATE (effective mass tensor is therefore not defined).
|
|
See Section IIIB Eqs. (67)-(70) and Appendix E of PRB 93 205147 (2016).
|
|
- Angular average effective mass for Frohlich model is to be averaged over degenerate bands. See later.
|
|
- Associated theta integrals calculated with ntheta= 100 points.
|
|
|
|
K-point ( 0.000, 0.000, 0.000) | band = 1
|
|
Transport equivalent effective mass tensor:
|
|
1.1601065508 0.0000000000 0.0000000000
|
|
0.0000000000 1.1601065508 -0.0000000000
|
|
0.0000000000 -0.0000000000 1.1601065508
|
|
Transport equivalent effective mass tensor eigenvalues:
|
|
1.1601065508 1.1601065508 1.1601065508
|
|
Angular average effective mass 1/(<1/m>)= 1.1601065508
|
|
Angular average effective mass for Frohlich model (<m**0.5>)**2= 1.1601065508
|
|
Effective masses along directions: (cart. coord. / red. coord. -> eff. mass)
|
|
1: 1.000000 0.000000 0.000000 / 0.000000 0.707107 0.707107 -> 1.1601065508
|
|
2: 0.577350 0.577350 0.577350 / 0.577350 0.577350 0.577350 -> 1.1601065508
|
|
3: 0.707107 0.707107 0.000000 / 0.408248 0.408248 0.816497 -> 1.1601065508
|
|
|
|
K-point ( 0.000, 0.000, 0.000) | band = 2
|
|
Transport equivalent effective mass tensor:
|
|
1.1601065508 0.0000000000 0.0000000000
|
|
0.0000000000 1.1601065508 -0.0000000000
|
|
0.0000000000 -0.0000000000 1.1601065508
|
|
Transport equivalent effective mass tensor eigenvalues:
|
|
1.1601065508 1.1601065508 1.1601065508
|
|
Angular average effective mass 1/(<1/m>)= 1.1601065508
|
|
Angular average effective mass for Frohlich model (<m**0.5>)**2= 1.1601065508
|
|
Effective masses along directions: (cart. coord. / red. coord. -> eff. mass)
|
|
1: 1.000000 0.000000 0.000000 / 0.000000 0.707107 0.707107 -> 1.1601065508
|
|
2: 0.577350 0.577350 0.577350 / 0.577350 0.577350 0.577350 -> 1.1601065508
|
|
3: 0.707107 0.707107 0.000000 / 0.408248 0.408248 0.816497 -> 1.1601065508
|
|
|
|
Angular average effective mass for Frohlich model, averaged over degenerate bands.
|
|
Value of (<<m**0.5>>)**2 = 1.160107E+00
|
|
Absolute Value of <<m**0.5>> = 1.077082E+00
|
|
|
|
|
|
COMMENTS:
|
|
- At k-point ( 0.000, 0.000, 0.000), bands 3 through 4
|
|
are DEGENERATE (effective mass tensor is therefore not defined).
|
|
See Section IIIB Eqs. (67)-(70) and Appendix E of PRB 93 205147 (2016).
|
|
- Angular average effective mass for Frohlich model is to be averaged over degenerate bands. See later.
|
|
- Associated theta integrals calculated with ntheta= 100 points.
|
|
|
|
K-point ( 0.000, 0.000, 0.000) | band = 3
|
|
Transport equivalent effective mass tensor:
|
|
-0.2243936098 0.0000000003 -0.0000000000
|
|
0.0000000003 -0.2243936098 -0.0000000003
|
|
-0.0000000000 -0.0000000003 -0.2243936099
|
|
Transport equivalent effective mass tensor eigenvalues:
|
|
-0.2243936103 -0.2243936098 -0.2243936094
|
|
Angular average effective mass 1/(<1/m>)= -0.2243936098
|
|
Angular average effective mass for Frohlich model (<m**0.5>)**2= -0.2243936098
|
|
Effective masses along directions: (cart. coord. / red. coord. -> eff. mass)
|
|
1: 1.000000 0.000000 0.000000 / 0.000000 0.707107 0.707107 -> -0.2243936098
|
|
2: 0.577350 0.577350 0.577350 / 0.577350 0.577350 0.577350 -> -0.2243936098
|
|
3: 0.707107 0.707107 0.000000 / 0.408248 0.408248 0.816497 -> -0.2243936095
|
|
|
|
K-point ( 0.000, 0.000, 0.000) | band = 4
|
|
Transport equivalent effective mass tensor:
|
|
-0.2243936098 0.0000000003 -0.0000000000
|
|
0.0000000003 -0.2243936098 -0.0000000003
|
|
-0.0000000000 -0.0000000003 -0.2243936099
|
|
Transport equivalent effective mass tensor eigenvalues:
|
|
-0.2243936103 -0.2243936098 -0.2243936094
|
|
Angular average effective mass 1/(<1/m>)= -0.2243936098
|
|
Angular average effective mass for Frohlich model (<m**0.5>)**2= -0.2243936098
|
|
Effective masses along directions: (cart. coord. / red. coord. -> eff. mass)
|
|
1: 1.000000 0.000000 0.000000 / 0.000000 0.707107 0.707107 -> -0.2243936098
|
|
2: 0.577350 0.577350 0.577350 / 0.577350 0.577350 0.577350 -> -0.2243936098
|
|
3: 0.707107 0.707107 0.000000 / 0.408248 0.408248 0.816497 -> -0.2243936095
|
|
|
|
Angular average effective mass for Frohlich model, averaged over degenerate bands.
|
|
Value of (<<m**0.5>>)**2 = 2.243936E-01
|
|
Absolute Value of <<m**0.5>> = 4.737020E-01
|
|
|
|
|
|
COMMENTS:
|
|
- At k-point ( 0.000, 0.000, 0.000), bands 5 through 8
|
|
are DEGENERATE (effective mass tensor is therefore not defined).
|
|
See Section IIIB Eqs. (67)-(70) and Appendix E of PRB 93 205147 (2016).
|
|
- Angular average effective mass for Frohlich model is to be averaged over degenerate bands. See later.
|
|
- Associated theta integrals calculated with ntheta= 100 points.
|
|
|
|
K-point ( 0.000, 0.000, 0.000) | band = 5
|
|
Transport equivalent effective mass tensor:
|
|
-0.1573054371 -0.0000000001 0.0000000000
|
|
-0.0000000001 -0.1573054370 0.0000000001
|
|
0.0000000000 0.0000000001 -0.1573054367
|
|
Transport equivalent effective mass tensor eigenvalues:
|
|
-0.1573054372 -0.1573054370 -0.1573054367
|
|
Angular average effective mass 1/(<1/m>)= -0.1444456748
|
|
Angular average effective mass for Frohlich model (<m**0.5>)**2= -0.1452167321
|
|
Effective masses along directions: (cart. coord. / red. coord. -> eff. mass)
|
|
1: 1.000000 0.000000 0.000000 / 0.000000 0.707107 0.707107 -> -0.1899874604
|
|
2: 0.577350 0.577350 0.577350 / 0.577350 0.577350 0.577350 -> -0.1309161272
|
|
3: 0.707107 0.707107 0.000000 / 0.408248 0.408248 0.816497 -> -0.1379069534
|
|
|
|
K-point ( 0.000, 0.000, 0.000) | band = 6
|
|
Transport equivalent effective mass tensor:
|
|
-0.1573054371 -0.0000000001 0.0000000000
|
|
-0.0000000001 -0.1573054370 0.0000000001
|
|
0.0000000000 0.0000000001 -0.1573054367
|
|
Transport equivalent effective mass tensor eigenvalues:
|
|
-0.1573054372 -0.1573054370 -0.1573054367
|
|
Angular average effective mass 1/(<1/m>)= -0.1444456748
|
|
Angular average effective mass for Frohlich model (<m**0.5>)**2= -0.1452167321
|
|
Effective masses along directions: (cart. coord. / red. coord. -> eff. mass)
|
|
1: 1.000000 0.000000 0.000000 / 0.000000 0.707107 0.707107 -> -0.1899874604
|
|
2: 0.577350 0.577350 0.577350 / 0.577350 0.577350 0.577350 -> -0.1309161272
|
|
3: 0.707107 0.707107 0.000000 / 0.408248 0.408248 0.816497 -> -0.1379069534
|
|
|
|
K-point ( 0.000, 0.000, 0.000) | band = 7
|
|
Transport equivalent effective mass tensor:
|
|
-0.7309233605 -0.0000000006 0.0000000000
|
|
-0.0000000006 -0.7309233602 0.0000000006
|
|
0.0000000000 0.0000000006 -0.7309233597
|
|
Transport equivalent effective mass tensor eigenvalues:
|
|
-0.7309233611 -0.7309233601 -0.7309233592
|
|
Angular average effective mass 1/(<1/m>)= -0.4440037213
|
|
Angular average effective mass for Frohlich model (<m**0.5>)**2= -0.4625471399
|
|
Effective masses along directions: (cart. coord. / red. coord. -> eff. mass)
|
|
1: 1.000000 0.000000 0.000000 / 0.000000 0.707107 0.707107 -> -0.2556403168
|
|
2: 0.577350 0.577350 0.577350 / 0.577350 0.577350 0.577350 -> -0.6507141906
|
|
3: 0.707107 0.707107 0.000000 / 0.408248 0.408248 0.816497 -> -0.5197544807
|
|
|
|
K-point ( 0.000, 0.000, 0.000) | band = 8
|
|
Transport equivalent effective mass tensor:
|
|
-0.7309233605 -0.0000000006 0.0000000000
|
|
-0.0000000006 -0.7309233602 0.0000000006
|
|
0.0000000000 0.0000000006 -0.7309233597
|
|
Transport equivalent effective mass tensor eigenvalues:
|
|
-0.7309233611 -0.7309233601 -0.7309233592
|
|
Angular average effective mass 1/(<1/m>)= -0.4440037213
|
|
Angular average effective mass for Frohlich model (<m**0.5>)**2= -0.4625471399
|
|
Effective masses along directions: (cart. coord. / red. coord. -> eff. mass)
|
|
1: 1.000000 0.000000 0.000000 / 0.000000 0.707107 0.707107 -> -0.2556403168
|
|
2: 0.577350 0.577350 0.577350 / 0.577350 0.577350 0.577350 -> -0.6507141906
|
|
3: 0.707107 0.707107 0.000000 / 0.408248 0.408248 0.816497 -> -0.5197544807
|
|
|
|
Angular average effective mass for Frohlich model, averaged over degenerate bands.
|
|
Value of (<<m**0.5>>)**2 = 2.815264E-01
|
|
Absolute Value of <<m**0.5>> = 5.305907E-01
|
|
|
|
|
|
COMMENTS:
|
|
- At k-point ( 0.250, 0.000, 0.000), bands 9 through 10
|
|
are DEGENERATE (effective mass tensor is therefore not defined).
|
|
See Section IIIB Eqs. (67)-(70) and Appendix E of PRB 93 205147 (2016).
|
|
- Angular average effective mass for Frohlich model is to be averaged over degenerate bands. See later.
|
|
- Associated theta integrals calculated with ntheta= 100 points.
|
|
|
|
K-point ( 0.250, 0.000, 0.000) | band = 9
|
|
Transport equivalent effective mass tensor:
|
|
1.1630464079 -1.0255902326 -1.0255902326
|
|
-1.0255902326 1.1630464079 1.0255902326
|
|
-1.0255902326 1.0255902326 1.1630464079
|
|
Transport equivalent effective mass tensor eigenvalues:
|
|
3.2142268731 0.1374561753 0.1374561753
|
|
Angular average effective mass 1/(<1/m>)= 0.2018678314
|
|
Angular average effective mass for Frohlich model (<m**0.5>)**2= 0.2665731555
|
|
Effective masses along directions: (cart. coord. / red. coord. -> eff. mass)
|
|
1: 1.000000 0.000000 0.000000 / 0.000000 0.707107 0.707107 -> 0.2018678314
|
|
2: 0.577350 0.577350 0.577350 / 0.577350 0.577350 0.577350 -> 0.1538159562
|
|
3: 0.707107 0.707107 0.000000 / 0.408248 0.408248 0.816497 -> 0.1374561753
|
|
|
|
K-point ( 0.250, 0.000, 0.000) | band = 10
|
|
Transport equivalent effective mass tensor:
|
|
1.1630464079 -1.0255902326 -1.0255902326
|
|
-1.0255902326 1.1630464078 1.0255902326
|
|
-1.0255902326 1.0255902326 1.1630464079
|
|
Transport equivalent effective mass tensor eigenvalues:
|
|
3.2142268730 0.1374561753 0.1374561753
|
|
Angular average effective mass 1/(<1/m>)= 0.2018678314
|
|
Angular average effective mass for Frohlich model (<m**0.5>)**2= 0.2665731555
|
|
Effective masses along directions: (cart. coord. / red. coord. -> eff. mass)
|
|
1: 1.000000 0.000000 0.000000 / 0.000000 0.707107 0.707107 -> 0.2018678314
|
|
2: 0.577350 0.577350 0.577350 / 0.577350 0.577350 0.577350 -> 0.1538159562
|
|
3: 0.707107 0.707107 0.000000 / 0.408248 0.408248 0.816497 -> 0.1374561753
|
|
|
|
Angular average effective mass for Frohlich model, averaged over degenerate bands.
|
|
Value of (<<m**0.5>>)**2 = 2.665732E-01
|
|
Absolute Value of <<m**0.5>> = 5.163072E-01
|
|
|
|
|
|
END OF EFFECTIVE MASSES SECTION
|
|
|
|
================================================================================
|
|
|
|
---- first-order wavefunction calculations are completed ----
|
|
|
|
|
|
respfn : d/dk was computed, but no 2DTE, so no DDB output.
|
|
|
|
================================================================================
|
|
== DATASET 5 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 5, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 22, nsppol: 1, nspinor: 2, nspden: 1, mpw: 137, }
|
|
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: 1, rfelfd: 2, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
|
|
Citation for XC functional:
|
|
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 5.1315533 5.1315533 G(1)= -0.0974364 0.0974364 0.0974364
|
|
R(2)= 5.1315533 0.0000000 5.1315533 G(2)= 0.0974364 -0.0974364 0.0974364
|
|
R(3)= 5.1315533 5.1315533 0.0000000 G(3)= 0.0974364 0.0974364 -0.0974364
|
|
Unit cell volume ucvol= 2.7025674E+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)= 2.19031
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.32318
|
|
|
|
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= 13.492877 Hartrees makes boxcut=2
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
|
==> initialize data related to q vector <==
|
|
|
|
The list of irreducible perturbations for this q vector is:
|
|
1) idir= 1 ipert= 3
|
|
2) idir= 2 ipert= 3
|
|
3) idir= 3 ipert= 3
|
|
|
|
================================================================================
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : derivative vs k along direction 1
|
|
|
|
dfpt_looppert : COMMENT -
|
|
In a d/dk calculation, iscf is set to -3 automatically.
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 5, }
|
|
solver: {iscf: 7, nstep: 100, nline: 4, wfoptalg: 10, }
|
|
tolerances: {tolwfr: 1.00E-22, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 -36.888917979784 -3.689E+01 3.991E-03 0.000E+00
|
|
ETOT 2 -36.888984814137 -6.683E-05 1.670E-07 0.000E+00
|
|
ETOT 3 -36.888984833161 -1.902E-08 7.036E-11 0.000E+00
|
|
ETOT 4 -36.888984833167 -6.651E-12 9.016E-15 0.000E+00
|
|
ETOT 5 -36.888984833167 -7.105E-15 4.325E-18 0.000E+00
|
|
ETOT 6 -36.888984833167 -7.105E-15 1.406E-21 0.000E+00
|
|
ETOT 7 -36.888984833167 -7.105E-15 8.677E-23 0.000E+00
|
|
|
|
At SCF step 7 max residual= 8.68E-23 < tolwfr= 1.00E-22 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 39.157E-24; max= 86.769E-24
|
|
dfpt_looppert : ek2= 1.7990502263E+01
|
|
f-sum rule ratio= 4.6917289499E+00
|
|
prteigrs : about to open file t82t_1WF1_EIG
|
|
Expectation of eigenvalue derivatives (hartree) for nkpt= 1 k points:
|
|
(in case of degenerate eigenvalues, averaged derivative)
|
|
kpt# 1, nband= 22, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
|
|
Nine components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 6.01292020E-01 eigvalue= -4.62042511E-02 local= -3.18322393E-01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
kin1= -8.44065603E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 3.64893548E+01 enl0= 1.62864676E-01 enl1= 1.06285906E+01
|
|
10: eventually, PAW "on-site" Hxc contribution: epaw1= 0.00000000E+00
|
|
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -3.68889848E+01
|
|
11 Contribution from 1st-order change of wavefunctions overlap
|
|
eovl1 = -1.04083409E-17
|
|
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
|
|
2DEtotal= -0.3688898483E+02 Ha. Also 2DEtotal= -0.100380032650E+04 eV
|
|
( non-var. 2DEtotal : -3.6888984833E+01 Ha)
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : derivative vs k along direction 2
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 5, }
|
|
solver: {iscf: 7, nstep: 100, nline: 4, wfoptalg: 10, }
|
|
tolerances: {tolwfr: 1.00E-22, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 -36.888914286521 -3.689E+01 2.815E-03 0.000E+00
|
|
ETOT 2 -36.888984812887 -7.053E-05 1.173E-07 0.000E+00
|
|
ETOT 3 -36.888984833350 -2.046E-08 5.097E-11 0.000E+00
|
|
ETOT 4 -36.888984833357 -7.113E-12 6.569E-15 0.000E+00
|
|
ETOT 5 -36.888984833357 0.000E+00 4.325E-18 0.000E+00
|
|
ETOT 6 -36.888984833357 -7.105E-15 1.015E-21 0.000E+00
|
|
ETOT 7 -36.888984833357 7.105E-15 8.677E-23 0.000E+00
|
|
|
|
At SCF step 7 max residual= 8.68E-23 < tolwfr= 1.00E-22 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 44.137E-24; max= 86.769E-24
|
|
dfpt_looppert : ek2= 1.7990502263E+01
|
|
f-sum rule ratio= 4.6917289499E+00
|
|
prteigrs : about to open file t82t_1WF1_EIG
|
|
Expectation of eigenvalue derivatives (hartree) for nkpt= 1 k points:
|
|
(in case of degenerate eigenvalues, averaged derivative)
|
|
kpt# 1, nband= 22, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
Nine components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 6.01292020E-01 eigvalue= -4.62042511E-02 local= -3.18322393E-01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
kin1= -8.44065603E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 3.64893548E+01 enl0= 1.62864676E-01 enl1= 1.06285906E+01
|
|
10: eventually, PAW "on-site" Hxc contribution: epaw1= 0.00000000E+00
|
|
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -3.68889848E+01
|
|
11 Contribution from 1st-order change of wavefunctions overlap
|
|
eovl1 = -6.93889390E-18
|
|
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
|
|
2DEtotal= -0.3688898483E+02 Ha. Also 2DEtotal= -0.100380032651E+04 eV
|
|
( non-var. 2DEtotal : -3.6888984833E+01 Ha)
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : derivative vs k along direction 3
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 5, }
|
|
solver: {iscf: 7, nstep: 100, nline: 4, wfoptalg: 10, }
|
|
tolerances: {tolwfr: 1.00E-22, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 -36.888917980186 -3.689E+01 3.991E-03 0.000E+00
|
|
ETOT 2 -36.888984814448 -6.683E-05 1.670E-07 0.000E+00
|
|
ETOT 3 -36.888984833471 -1.902E-08 7.036E-11 0.000E+00
|
|
ETOT 4 -36.888984833478 -6.622E-12 9.017E-15 0.000E+00
|
|
ETOT 5 -36.888984833478 -2.842E-14 4.325E-18 0.000E+00
|
|
ETOT 6 -36.888984833478 7.105E-15 1.406E-21 0.000E+00
|
|
ETOT 7 -36.888984833478 -7.105E-15 8.677E-23 0.000E+00
|
|
|
|
At SCF step 7 max residual= 8.68E-23 < tolwfr= 1.00E-22 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 39.157E-24; max= 86.769E-24
|
|
dfpt_looppert : ek2= 1.7990502263E+01
|
|
f-sum rule ratio= 4.6917289499E+00
|
|
prteigrs : about to open file t82t_1WF1_EIG
|
|
Expectation of eigenvalue derivatives (hartree) for nkpt= 1 k points:
|
|
(in case of degenerate eigenvalues, averaged derivative)
|
|
kpt# 1, nband= 22, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
Nine components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 6.01292020E-01 eigvalue= -4.62042511E-02 local= -3.18322393E-01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
kin1= -8.44065603E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 3.64893548E+01 enl0= 1.62864676E-01 enl1= 1.06285906E+01
|
|
10: eventually, PAW "on-site" Hxc contribution: epaw1= 0.00000000E+00
|
|
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -3.68889848E+01
|
|
11 Contribution from 1st-order change of wavefunctions overlap
|
|
eovl1 = 1.73472348E-18
|
|
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
|
|
2DEtotal= -0.3688898483E+02 Ha. Also 2DEtotal= -0.100380032651E+04 eV
|
|
( non-var. 2DEtotal : -3.6888984834E+01 Ha)
|
|
|
|
CALCULATION OF EFFECTIVE MASSES
|
|
NOTE : Additional infos (eff. mass eigenvalues, eigenvectors and, if degenerate, average mass) are available in stdout.
|
|
|
|
COMMENTS:
|
|
- At k-point ( 0.000, 0.000, 0.000), bands 1 through 2
|
|
are DEGENERATE (effective mass tensor is therefore not defined).
|
|
See Section IIIB Eqs. (67)-(70) and Appendix E of PRB 93 205147 (2016).
|
|
- Angular average effective mass for Frohlich model is to be averaged over degenerate bands. See later.
|
|
- Associated theta integrals calculated with ntheta= 100 points.
|
|
|
|
K-point ( 0.000, 0.000, 0.000) | band = 1
|
|
Transport equivalent effective mass tensor:
|
|
1.1601065508 0.0000000000 0.0000000000
|
|
0.0000000000 1.1601065508 -0.0000000000
|
|
0.0000000000 -0.0000000000 1.1601065508
|
|
Transport equivalent effective mass tensor eigenvalues:
|
|
1.1601065508 1.1601065508 1.1601065508
|
|
Angular average effective mass 1/(<1/m>)= 1.1601065508
|
|
Angular average effective mass for Frohlich model (<m**0.5>)**2= 1.1601065508
|
|
Effective masses along directions: (cart. coord. / red. coord. -> eff. mass)
|
|
1: 1.000000 0.000000 0.000000 / 0.000000 0.707107 0.707107 -> 1.1601065508
|
|
2: 0.577350 0.577350 0.577350 / 0.577350 0.577350 0.577350 -> 1.1601065508
|
|
3: 0.707107 0.707107 0.000000 / 0.408248 0.408248 0.816497 -> 1.1601065508
|
|
|
|
K-point ( 0.000, 0.000, 0.000) | band = 2
|
|
Transport equivalent effective mass tensor:
|
|
1.1601065508 0.0000000000 0.0000000000
|
|
0.0000000000 1.1601065508 -0.0000000000
|
|
0.0000000000 -0.0000000000 1.1601065508
|
|
Transport equivalent effective mass tensor eigenvalues:
|
|
1.1601065508 1.1601065508 1.1601065508
|
|
Angular average effective mass 1/(<1/m>)= 1.1601065508
|
|
Angular average effective mass for Frohlich model (<m**0.5>)**2= 1.1601065508
|
|
Effective masses along directions: (cart. coord. / red. coord. -> eff. mass)
|
|
1: 1.000000 0.000000 0.000000 / 0.000000 0.707107 0.707107 -> 1.1601065508
|
|
2: 0.577350 0.577350 0.577350 / 0.577350 0.577350 0.577350 -> 1.1601065508
|
|
3: 0.707107 0.707107 0.000000 / 0.408248 0.408248 0.816497 -> 1.1601065508
|
|
|
|
Angular average effective mass for Frohlich model, averaged over degenerate bands.
|
|
Value of (<<m**0.5>>)**2 = 1.160107E+00
|
|
Absolute Value of <<m**0.5>> = 1.077082E+00
|
|
|
|
|
|
COMMENTS:
|
|
- At k-point ( 0.000, 0.000, 0.000), bands 3 through 8
|
|
are DEGENERATE (effective mass tensor is therefore not defined).
|
|
See Section IIIB Eqs. (67)-(70) and Appendix E of PRB 93 205147 (2016).
|
|
- Angular average effective mass for Frohlich model is to be averaged over degenerate bands. See later.
|
|
- Associated theta integrals calculated with ntheta= 100 points.
|
|
|
|
K-point ( 0.000, 0.000, 0.000) | band = 3
|
|
Transport equivalent effective mass tensor:
|
|
-0.1347984581 0.0000000000 -0.0000000000
|
|
0.0000000000 -0.1347984573 -0.0000000000
|
|
-0.0000000000 -0.0000000000 -0.1347984552
|
|
Transport equivalent effective mass tensor eigenvalues:
|
|
-0.1347984581 -0.1347984573 -0.1347984552
|
|
Angular average effective mass 1/(<1/m>)= -0.1113854673
|
|
Angular average effective mass for Frohlich model (<m**0.5>)**2= -0.1127187517
|
|
Effective masses along directions: (cart. coord. / red. coord. -> eff. mass)
|
|
1: 1.000000 0.000000 0.000000 / 0.000000 0.707107 0.707107 -> -0.1687761192
|
|
2: 0.577350 0.577350 0.577350 / 0.577350 0.577350 0.577350 -> -0.0949818100
|
|
3: 0.707107 0.707107 0.000000 / 0.408248 0.408248 0.816497 -> -0.1066330583
|
|
|
|
K-point ( 0.000, 0.000, 0.000) | band = 4
|
|
Transport equivalent effective mass tensor:
|
|
-0.1347984581 0.0000000000 -0.0000000000
|
|
0.0000000000 -0.1347984573 -0.0000000000
|
|
-0.0000000000 -0.0000000000 -0.1347984552
|
|
Transport equivalent effective mass tensor eigenvalues:
|
|
-0.1347984581 -0.1347984573 -0.1347984552
|
|
Angular average effective mass 1/(<1/m>)= -0.1113854673
|
|
Angular average effective mass for Frohlich model (<m**0.5>)**2= -0.1127187517
|
|
Effective masses along directions: (cart. coord. / red. coord. -> eff. mass)
|
|
1: 1.000000 0.000000 0.000000 / 0.000000 0.707107 0.707107 -> -0.1687761192
|
|
2: 0.577350 0.577350 0.577350 / 0.577350 0.577350 0.577350 -> -0.0949818100
|
|
3: 0.707107 0.707107 0.000000 / 0.408248 0.408248 0.816497 -> -0.1066330583
|
|
|
|
K-point ( 0.000, 0.000, 0.000) | band = 5
|
|
Transport equivalent effective mass tensor:
|
|
-0.5726286077 0.0000000000 0.0000000000
|
|
0.0000000000 -0.5724645896 -0.0000000000
|
|
0.0000000000 -0.0000000000 -0.5727794187
|
|
Transport equivalent effective mass tensor eigenvalues:
|
|
-0.5727794187 -0.5726286077 -0.5724645896
|
|
Angular average effective mass 1/(<1/m>)= -0.3040740413
|
|
Angular average effective mass for Frohlich model (<m**0.5>)**2= -0.3122495196
|
|
Effective masses along directions: (cart. coord. / red. coord. -> eff. mass)
|
|
1: 1.000000 0.000000 0.000000 / 0.000000 0.707107 0.707107 -> -0.2556403168
|
|
2: 0.577350 0.577350 0.577350 / 0.577350 0.577350 0.577350 -> -0.6383244096
|
|
3: 0.707107 0.707107 0.000000 / 0.408248 0.408248 0.816497 -> -0.2595741444
|
|
|
|
K-point ( 0.000, 0.000, 0.000) | band = 6
|
|
Transport equivalent effective mass tensor:
|
|
-0.5726286077 0.0000000000 0.0000000000
|
|
0.0000000000 -0.5724645896 -0.0000000000
|
|
0.0000000000 -0.0000000000 -0.5727794187
|
|
Transport equivalent effective mass tensor eigenvalues:
|
|
-0.5727794187 -0.5726286077 -0.5724645896
|
|
Angular average effective mass 1/(<1/m>)= -0.3040740413
|
|
Angular average effective mass for Frohlich model (<m**0.5>)**2= -0.3122495196
|
|
Effective masses along directions: (cart. coord. / red. coord. -> eff. mass)
|
|
1: 1.000000 0.000000 0.000000 / 0.000000 0.707107 0.707107 -> -0.2556403168
|
|
2: 0.577350 0.577350 0.577350 / 0.577350 0.577350 0.577350 -> -0.6383244096
|
|
3: 0.707107 0.707107 0.000000 / 0.408248 0.408248 0.816497 -> -0.2595741444
|
|
|
|
K-point ( 0.000, 0.000, 0.000) | band = 7
|
|
Transport equivalent effective mass tensor:
|
|
-10.3130672715 0.0000000004 0.0000000001
|
|
0.0000000004 -10.3132398009 -0.0000000004
|
|
0.0000000001 -0.0000000004 -10.3097167725
|
|
Transport equivalent effective mass tensor eigenvalues:
|
|
-10.3132398009 -10.3130672715 -10.3097167725
|
|
Angular average effective mass 1/(<1/m>)= -0.7324925338
|
|
Angular average effective mass for Frohlich model (<m**0.5>)**2= -0.9046847211
|
|
Effective masses along directions: (cart. coord. / red. coord. -> eff. mass)
|
|
1: 1.000000 0.000000 0.000000 / 0.000000 0.707107 0.707107 -> -0.2635079918
|
|
2: 0.577350 0.577350 0.577350 / 0.577350 0.577350 0.577350 -> -0.6507141906
|
|
3: 0.707107 0.707107 0.000000 / 0.408248 0.408248 0.816497 -> -2.4919782981
|
|
|
|
K-point ( 0.000, 0.000, 0.000) | band = 8
|
|
Transport equivalent effective mass tensor:
|
|
-10.3130672721 0.0000000004 0.0000000001
|
|
0.0000000004 -10.3132398015 -0.0000000003
|
|
0.0000000001 -0.0000000003 -10.3097167731
|
|
Transport equivalent effective mass tensor eigenvalues:
|
|
-10.3132398015 -10.3130672721 -10.3097167731
|
|
Angular average effective mass 1/(<1/m>)= -0.7324925338
|
|
Angular average effective mass for Frohlich model (<m**0.5>)**2= -0.9046847211
|
|
Effective masses along directions: (cart. coord. / red. coord. -> eff. mass)
|
|
1: 1.000000 0.000000 0.000000 / 0.000000 0.707107 0.707107 -> -0.2635079918
|
|
2: 0.577350 0.577350 0.577350 / 0.577350 0.577350 0.577350 -> -0.6507141906
|
|
3: 0.707107 0.707107 0.000000 / 0.408248 0.408248 0.816497 -> -2.4919782982
|
|
|
|
Angular average effective mass for Frohlich model, averaged over degenerate bands.
|
|
Value of (<<m**0.5>>)**2 = 3.785031E-01
|
|
Absolute Value of <<m**0.5>> = 6.152261E-01
|
|
|
|
|
|
END OF EFFECTIVE MASSES SECTION
|
|
|
|
================================================================================
|
|
|
|
---- first-order wavefunction calculations are completed ----
|
|
|
|
|
|
respfn : d/dk was computed, but no 2DTE, so no DDB output.
|
|
|
|
================================================================================
|
|
== DATASET 6 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 6, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 22, nsppol: 1, nspinor: 2, nspden: 1, mpw: 137, }
|
|
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: 1, rfelfd: 2, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
|
|
Citation for XC functional:
|
|
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 5.1315533 5.1315533 G(1)= -0.0974364 0.0974364 0.0974364
|
|
R(2)= 5.1315533 0.0000000 5.1315533 G(2)= 0.0974364 -0.0974364 0.0974364
|
|
R(3)= 5.1315533 5.1315533 0.0000000 G(3)= 0.0974364 0.0974364 -0.0974364
|
|
Unit cell volume ucvol= 2.7025674E+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)= 2.19031
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.32318
|
|
|
|
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= 13.492877 Hartrees makes boxcut=2
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
|
==> initialize data related to q vector <==
|
|
|
|
The list of irreducible perturbations for this q vector is:
|
|
1) idir= 1 ipert= 3
|
|
2) idir= 2 ipert= 3
|
|
3) idir= 3 ipert= 3
|
|
|
|
================================================================================
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : derivative vs k along direction 1
|
|
|
|
dfpt_looppert : COMMENT -
|
|
In a d/dk calculation, iscf is set to -3 automatically.
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 6, }
|
|
solver: {iscf: 7, nstep: 100, nline: 4, wfoptalg: 10, }
|
|
tolerances: {tolwfr: 1.00E-22, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 -36.888917979784 -3.689E+01 3.991E-03 0.000E+00
|
|
ETOT 2 -36.888984814137 -6.683E-05 1.670E-07 0.000E+00
|
|
ETOT 3 -36.888984833161 -1.902E-08 7.036E-11 0.000E+00
|
|
ETOT 4 -36.888984833167 -6.651E-12 9.016E-15 0.000E+00
|
|
ETOT 5 -36.888984833167 -7.105E-15 4.325E-18 0.000E+00
|
|
ETOT 6 -36.888984833167 -7.105E-15 1.406E-21 0.000E+00
|
|
ETOT 7 -36.888984833167 -7.105E-15 8.677E-23 0.000E+00
|
|
|
|
At SCF step 7 max residual= 8.68E-23 < tolwfr= 1.00E-22 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 39.157E-24; max= 86.769E-24
|
|
dfpt_looppert : ek2= 1.7990502263E+01
|
|
f-sum rule ratio= 4.6917289499E+00
|
|
prteigrs : about to open file t82t_1WF1_EIG
|
|
Expectation of eigenvalue derivatives (hartree) for nkpt= 1 k points:
|
|
(in case of degenerate eigenvalues, averaged derivative)
|
|
kpt# 1, nband= 22, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
|
|
Nine components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 6.01292020E-01 eigvalue= -4.62042511E-02 local= -3.18322393E-01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
kin1= -8.44065603E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 3.64893548E+01 enl0= 1.62864676E-01 enl1= 1.06285906E+01
|
|
10: eventually, PAW "on-site" Hxc contribution: epaw1= 0.00000000E+00
|
|
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -3.68889848E+01
|
|
11 Contribution from 1st-order change of wavefunctions overlap
|
|
eovl1 = -1.04083409E-17
|
|
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
|
|
2DEtotal= -0.3688898483E+02 Ha. Also 2DEtotal= -0.100380032650E+04 eV
|
|
( non-var. 2DEtotal : -3.6888984833E+01 Ha)
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : derivative vs k along direction 2
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 6, }
|
|
solver: {iscf: 7, nstep: 100, nline: 4, wfoptalg: 10, }
|
|
tolerances: {tolwfr: 1.00E-22, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 -36.888914286521 -3.689E+01 2.815E-03 0.000E+00
|
|
ETOT 2 -36.888984812887 -7.053E-05 1.173E-07 0.000E+00
|
|
ETOT 3 -36.888984833350 -2.046E-08 5.097E-11 0.000E+00
|
|
ETOT 4 -36.888984833357 -7.113E-12 6.569E-15 0.000E+00
|
|
ETOT 5 -36.888984833357 0.000E+00 4.325E-18 0.000E+00
|
|
ETOT 6 -36.888984833357 -7.105E-15 1.015E-21 0.000E+00
|
|
ETOT 7 -36.888984833357 7.105E-15 8.677E-23 0.000E+00
|
|
|
|
At SCF step 7 max residual= 8.68E-23 < tolwfr= 1.00E-22 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 44.137E-24; max= 86.769E-24
|
|
dfpt_looppert : ek2= 1.7990502263E+01
|
|
f-sum rule ratio= 4.6917289499E+00
|
|
prteigrs : about to open file t82t_1WF1_EIG
|
|
Expectation of eigenvalue derivatives (hartree) for nkpt= 1 k points:
|
|
(in case of degenerate eigenvalues, averaged derivative)
|
|
kpt# 1, nband= 22, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
Nine components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 6.01292020E-01 eigvalue= -4.62042511E-02 local= -3.18322393E-01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
kin1= -8.44065603E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 3.64893548E+01 enl0= 1.62864676E-01 enl1= 1.06285906E+01
|
|
10: eventually, PAW "on-site" Hxc contribution: epaw1= 0.00000000E+00
|
|
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -3.68889848E+01
|
|
11 Contribution from 1st-order change of wavefunctions overlap
|
|
eovl1 = -6.93889390E-18
|
|
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
|
|
2DEtotal= -0.3688898483E+02 Ha. Also 2DEtotal= -0.100380032651E+04 eV
|
|
( non-var. 2DEtotal : -3.6888984833E+01 Ha)
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : derivative vs k along direction 3
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 6, }
|
|
solver: {iscf: 7, nstep: 100, nline: 4, wfoptalg: 10, }
|
|
tolerances: {tolwfr: 1.00E-22, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 -36.888917980186 -3.689E+01 3.991E-03 0.000E+00
|
|
ETOT 2 -36.888984814448 -6.683E-05 1.670E-07 0.000E+00
|
|
ETOT 3 -36.888984833471 -1.902E-08 7.036E-11 0.000E+00
|
|
ETOT 4 -36.888984833478 -6.622E-12 9.017E-15 0.000E+00
|
|
ETOT 5 -36.888984833478 -2.842E-14 4.325E-18 0.000E+00
|
|
ETOT 6 -36.888984833478 7.105E-15 1.406E-21 0.000E+00
|
|
ETOT 7 -36.888984833478 -7.105E-15 8.677E-23 0.000E+00
|
|
|
|
At SCF step 7 max residual= 8.68E-23 < tolwfr= 1.00E-22 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 39.157E-24; max= 86.769E-24
|
|
dfpt_looppert : ek2= 1.7990502263E+01
|
|
f-sum rule ratio= 4.6917289499E+00
|
|
prteigrs : about to open file t82t_1WF1_EIG
|
|
Expectation of eigenvalue derivatives (hartree) for nkpt= 1 k points:
|
|
(in case of degenerate eigenvalues, averaged derivative)
|
|
kpt# 1, nband= 22, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
Nine components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 6.01292020E-01 eigvalue= -4.62042511E-02 local= -3.18322393E-01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
kin1= -8.44065603E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 3.64893548E+01 enl0= 1.62864676E-01 enl1= 1.06285906E+01
|
|
10: eventually, PAW "on-site" Hxc contribution: epaw1= 0.00000000E+00
|
|
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -3.68889848E+01
|
|
11 Contribution from 1st-order change of wavefunctions overlap
|
|
eovl1 = 1.73472348E-18
|
|
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
|
|
2DEtotal= -0.3688898483E+02 Ha. Also 2DEtotal= -0.100380032651E+04 eV
|
|
( non-var. 2DEtotal : -3.6888984834E+01 Ha)
|
|
|
|
CALCULATION OF EFFECTIVE MASSES
|
|
NOTE : Additional infos (eff. mass eigenvalues, eigenvectors and, if degenerate, average mass) are available in stdout.
|
|
|
|
--- !WARNING
|
|
src_file: m_efmas.F90
|
|
src_line: 0
|
|
message: |
|
|
efmas_deg==0 is for debugging; the results for degenerate bands will be garbage.
|
|
...
|
|
|
|
|
|
K-point ( 0.000, 0.000, 0.000) | band = 1
|
|
Effective mass tensor:
|
|
1.1601065508 0.0000000000 0.0000000000
|
|
0.0000000000 1.1601065508 -0.0000000000
|
|
0.0000000000 -0.0000000000 1.1601065508
|
|
Effective mass tensor eigenvalues:
|
|
1.1601065508 1.1601065508 1.1601065508
|
|
Angular average effective mass 1/(<1/m>)= 1.1601065508
|
|
Angular average effective mass for Frohlich model (<m**0.5>)**2= 1.1601065508
|
|
Effective masses along directions: (cart. coord. / red. coord. -> eff. mass)
|
|
1: 1.000000 0.000000 0.000000 / 0.000000 0.707107 0.707107 -> 1.1601065508
|
|
2: 0.577350 0.577350 0.577350 / 0.577350 0.577350 0.577350 -> 1.1601065508
|
|
3: 0.707107 0.707107 0.000000 / 0.408248 0.408248 0.816497 -> 1.1601065508
|
|
|
|
K-point ( 0.000, 0.000, 0.000) | band = 2
|
|
Effective mass tensor:
|
|
1.1601065508 0.0000000000 -0.0000000000
|
|
0.0000000000 1.1601065508 -0.0000000000
|
|
-0.0000000000 -0.0000000000 1.1601065508
|
|
Effective mass tensor eigenvalues:
|
|
1.1601065508 1.1601065508 1.1601065508
|
|
Angular average effective mass 1/(<1/m>)= 1.1601065508
|
|
Angular average effective mass for Frohlich model (<m**0.5>)**2= 1.1601065508
|
|
Effective masses along directions: (cart. coord. / red. coord. -> eff. mass)
|
|
1: 1.000000 0.000000 0.000000 / 0.000000 0.707107 0.707107 -> 1.1601065508
|
|
2: 0.577350 0.577350 0.577350 / 0.577350 0.577350 0.577350 -> 1.1601065508
|
|
3: 0.707107 0.707107 0.000000 / 0.408248 0.408248 0.816497 -> 1.1601065508
|
|
|
|
K-point ( 0.000, 0.000, 0.000) | band = 3
|
|
Effective mass tensor:
|
|
-0.2243936098 0.0000000003 0.0000000000
|
|
0.0000000003 -0.2243936098 -0.0000000003
|
|
0.0000000000 -0.0000000003 -0.2243936099
|
|
Effective mass tensor eigenvalues:
|
|
-0.2243936103 -0.2243936098 -0.2243936094
|
|
Angular average effective mass 1/(<1/m>)= -0.2243936098
|
|
Angular average effective mass for Frohlich model (<m**0.5>)**2= -0.2243936098
|
|
Effective masses along directions: (cart. coord. / red. coord. -> eff. mass)
|
|
1: 1.000000 0.000000 0.000000 / 0.000000 0.707107 0.707107 -> -0.2243936098
|
|
2: 0.577350 0.577350 0.577350 / 0.577350 0.577350 0.577350 -> -0.2243936098
|
|
3: 0.707107 0.707107 0.000000 / 0.408248 0.408248 0.816497 -> -0.2243936095
|
|
|
|
K-point ( 0.000, 0.000, 0.000) | band = 4
|
|
Effective mass tensor:
|
|
-0.2243936098 0.0000000003 -0.0000000000
|
|
0.0000000003 -0.2243936098 -0.0000000003
|
|
-0.0000000000 -0.0000000003 -0.2243936099
|
|
Effective mass tensor eigenvalues:
|
|
-0.2243936103 -0.2243936098 -0.2243936094
|
|
Angular average effective mass 1/(<1/m>)= -0.2243936098
|
|
Angular average effective mass for Frohlich model (<m**0.5>)**2= -0.2243936098
|
|
Effective masses along directions: (cart. coord. / red. coord. -> eff. mass)
|
|
1: 1.000000 0.000000 0.000000 / 0.000000 0.707107 0.707107 -> -0.2243936098
|
|
2: 0.577350 0.577350 0.577350 / 0.577350 0.577350 0.577350 -> -0.2243936098
|
|
3: 0.707107 0.707107 0.000000 / 0.408248 0.408248 0.816497 -> -0.2243936095
|
|
|
|
K-point ( 0.000, 0.000, 0.000) | band = 5
|
|
Effective mass tensor:
|
|
-0.2354499328 0.0944676344 0.0352794917
|
|
0.0944676344 -0.2885354119 -0.1077539537
|
|
0.0352794917 -0.1077539537 -0.2735704590
|
|
Effective mass tensor eigenvalues:
|
|
-0.4340450244 -0.2179797345 -0.1455310448
|
|
Angular average effective mass 1/(<1/m>)= -0.2179776802
|
|
Angular average effective mass for Frohlich model (<m**0.5>)**2= -0.2302564813
|
|
Effective masses along directions: (cart. coord. / red. coord. -> eff. mass)
|
|
1: 1.000000 0.000000 0.000000 / 0.000000 0.707107 0.707107 -> -0.2045208559
|
|
2: 0.577350 0.577350 0.577350 / 0.577350 0.577350 0.577350 -> -0.2179678346
|
|
3: 0.707107 0.707107 0.000000 / 0.408248 0.408248 0.816497 -> -0.1577441879
|
|
|
|
K-point ( 0.000, 0.000, 0.000) | band = 6
|
|
Effective mass tensor:
|
|
-0.2354507898 0.0944696669 0.0352771372
|
|
0.0944696669 -0.2885378995 -0.1077526017
|
|
0.0352771372 -0.1077526017 -0.2735679530
|
|
Effective mass tensor eigenvalues:
|
|
-0.4340446119 -0.2179819080 -0.1455301223
|
|
Angular average effective mass 1/(<1/m>)= -0.2179776802
|
|
Angular average effective mass for Frohlich model (<m**0.5>)**2= -0.2302566321
|
|
Effective masses along directions: (cart. coord. / red. coord. -> eff. mass)
|
|
1: 1.000000 0.000000 0.000000 / 0.000000 0.707107 0.707107 -> -0.2045206486
|
|
2: 0.577350 0.577350 0.577350 / 0.577350 0.577350 0.577350 -> -0.2179678046
|
|
3: 0.707107 0.707107 0.000000 / 0.408248 0.408248 0.816497 -> -0.1577434357
|
|
|
|
K-point ( 0.000, 0.000, 0.000) | band = 7
|
|
Effective mass tensor:
|
|
-0.2735870148 -0.1077753594 0.0352766808
|
|
-0.1077753594 -0.2885354996 0.0944478670
|
|
0.0352766808 0.0944478670 -0.2354376142
|
|
Effective mass tensor eigenvalues:
|
|
-0.4340516355 -0.2179769507 -0.1455315424
|
|
Angular average effective mass 1/(<1/m>)= -0.2179776802
|
|
Angular average effective mass for Frohlich model (<m**0.5>)**2= -0.2302566848
|
|
Effective masses along directions: (cart. coord. / red. coord. -> eff. mass)
|
|
1: 1.000000 0.000000 0.000000 / 0.000000 0.707107 0.707107 -> -0.2333301725
|
|
2: 0.577350 0.577350 0.577350 / 0.577350 0.577350 0.577350 -> -0.2179900836
|
|
3: 0.707107 0.707107 0.000000 / 0.408248 0.408248 0.816497 -> -0.3526281181
|
|
|
|
K-point ( 0.000, 0.000, 0.000) | band = 8
|
|
Effective mass tensor:
|
|
-0.2735885302 -0.1077777684 0.0352846537
|
|
-0.1077777684 -0.2885378425 0.0944530598
|
|
0.0352846537 0.0944530598 -0.2354410933
|
|
Effective mass tensor eigenvalues:
|
|
-0.4340629137 -0.2179721278 -0.1455324245
|
|
Angular average effective mass 1/(<1/m>)= -0.2179776802
|
|
Angular average effective mass for Frohlich model (<m**0.5>)**2= -0.2302570259
|
|
Effective masses along directions: (cart. coord. / red. coord. -> eff. mass)
|
|
1: 1.000000 0.000000 0.000000 / 0.000000 0.707107 0.707107 -> -0.2333302151
|
|
2: 0.577350 0.577350 0.577350 / 0.577350 0.577350 0.577350 -> -0.2179849999
|
|
3: 0.707107 0.707107 0.000000 / 0.408248 0.408248 0.816497 -> -0.3526257059
|
|
|
|
END OF EFFECTIVE MASSES SECTION
|
|
|
|
================================================================================
|
|
|
|
---- first-order wavefunction calculations are completed ----
|
|
|
|
|
|
respfn : d/dk was computed, but no 2DTE, so no DDB output.
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
acell 1.0263106673E+01 1.0263106673E+01 1.0263106673E+01 Bohr
|
|
amu 2.80855000E+01
|
|
ecut 5.00000000E+00 Hartree
|
|
etotal1 -8.0255488372E+00
|
|
etotal3 -3.0250238138E+01
|
|
etotal4 -3.0250238138E+01
|
|
etotal5 -3.6888984833E+01
|
|
etotal6 -3.6888984833E+01
|
|
fcart1 -3.0745501546E-31 1.0248500515E-31 1.0248500515E-31
|
|
3.0745501546E-31 -1.0248500515E-31 -1.0248500515E-31
|
|
fcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
fcart4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
fcart5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
fcart6 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
- fftalg 512
|
|
getden1 0
|
|
getden2 1
|
|
getden3 1
|
|
getden4 1
|
|
getden5 1
|
|
getden6 1
|
|
getwfk1 0
|
|
getwfk2 0
|
|
getwfk3 2
|
|
getwfk4 2
|
|
getwfk5 2
|
|
getwfk6 2
|
|
iscf1 17
|
|
iscf2 -2
|
|
iscf3 7
|
|
iscf4 7
|
|
iscf5 7
|
|
iscf6 7
|
|
istwfk1 1 0 0 0 1 0 0 0 0 0
|
|
0 0 0 0 0 0 0 0 0 0
|
|
1 0 0 0 0 0 0 0 0 0
|
|
0 0
|
|
istwfk2 1 0
|
|
istwfk3 1 0
|
|
istwfk4 1 0
|
|
istwfk5 1
|
|
istwfk6 1
|
|
ixc 7
|
|
jdtset 1 2 3 4 5 6
|
|
kpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
1.25000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
3.75000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
1.25000000E-01 1.25000000E-01 0.00000000E+00
|
|
2.50000000E-01 1.25000000E-01 0.00000000E+00
|
|
3.75000000E-01 1.25000000E-01 0.00000000E+00
|
|
5.00000000E-01 1.25000000E-01 0.00000000E+00
|
|
-3.75000000E-01 1.25000000E-01 0.00000000E+00
|
|
-2.50000000E-01 1.25000000E-01 0.00000000E+00
|
|
-1.25000000E-01 1.25000000E-01 0.00000000E+00
|
|
2.50000000E-01 2.50000000E-01 0.00000000E+00
|
|
3.75000000E-01 2.50000000E-01 0.00000000E+00
|
|
5.00000000E-01 2.50000000E-01 0.00000000E+00
|
|
-3.75000000E-01 2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 2.50000000E-01 0.00000000E+00
|
|
3.75000000E-01 3.75000000E-01 0.00000000E+00
|
|
5.00000000E-01 3.75000000E-01 0.00000000E+00
|
|
-3.75000000E-01 3.75000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
3.75000000E-01 2.50000000E-01 1.25000000E-01
|
|
5.00000000E-01 2.50000000E-01 1.25000000E-01
|
|
-3.75000000E-01 2.50000000E-01 1.25000000E-01
|
|
5.00000000E-01 3.75000000E-01 1.25000000E-01
|
|
-3.75000000E-01 3.75000000E-01 1.25000000E-01
|
|
-2.50000000E-01 3.75000000E-01 1.25000000E-01
|
|
-1.25000000E-01 3.75000000E-01 1.25000000E-01
|
|
-3.75000000E-01 5.00000000E-01 1.25000000E-01
|
|
-2.50000000E-01 5.00000000E-01 1.25000000E-01
|
|
-1.25000000E-01 5.00000000E-01 1.25000000E-01
|
|
-2.50000000E-01 5.00000000E-01 2.50000000E-01
|
|
kpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
kpt3 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
kpt4 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
kpt5 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
kpt6 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
kptopt1 4
|
|
kptopt2 0
|
|
kptopt3 0
|
|
kptopt4 0
|
|
kptopt5 0
|
|
kptopt6 0
|
|
kptrlatt 8 0 0 0 8 0 0 0 8
|
|
kptrlen1 5.80568986E+01
|
|
kptrlen2 3.00000000E+01
|
|
kptrlen3 3.00000000E+01
|
|
kptrlen4 3.00000000E+01
|
|
kptrlen5 3.00000000E+01
|
|
kptrlen6 3.00000000E+01
|
|
P mkmem1 32
|
|
P mkmem2 2
|
|
P mkmem3 2
|
|
P mkmem4 2
|
|
P mkmem5 1
|
|
P mkmem6 1
|
|
P mkqmem1 32
|
|
P mkqmem2 2
|
|
P mkqmem3 2
|
|
P mkqmem4 2
|
|
P mkqmem5 1
|
|
P mkqmem6 1
|
|
P mk1mem1 32
|
|
P mk1mem2 2
|
|
P mk1mem3 2
|
|
P mk1mem4 2
|
|
P mk1mem5 1
|
|
P mk1mem6 1
|
|
natom 2
|
|
nband1 8
|
|
nband2 22
|
|
nband3 22
|
|
nband4 22
|
|
nband5 22
|
|
nband6 22
|
|
nbdbuf1 0
|
|
nbdbuf2 4
|
|
nbdbuf3 0
|
|
nbdbuf4 0
|
|
nbdbuf5 0
|
|
nbdbuf6 0
|
|
ndtset 6
|
|
ngfft 16 16 16
|
|
ngfftdg 24 24 24
|
|
nkpt1 32
|
|
nkpt2 2
|
|
nkpt3 2
|
|
nkpt4 2
|
|
nkpt5 1
|
|
nkpt6 1
|
|
nspinor 2
|
|
nstep 100
|
|
nsym 24
|
|
ntypat 1
|
|
occ1 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000
|
|
occ3 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
occ4 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
occ5 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
occ6 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
optdriver1 0
|
|
optdriver2 0
|
|
optdriver3 1
|
|
optdriver4 1
|
|
optdriver5 1
|
|
optdriver6 1
|
|
pawcpxocc 2
|
|
pawecutdg 1.00000000E+01 Hartree
|
|
pawspnorb 1
|
|
prtpot1 0
|
|
prtpot2 0
|
|
prtpot3 1
|
|
prtpot4 1
|
|
prtpot5 1
|
|
prtpot6 1
|
|
rfelfd1 0
|
|
rfelfd2 0
|
|
rfelfd3 2
|
|
rfelfd4 2
|
|
rfelfd5 2
|
|
rfelfd6 2
|
|
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
|
|
shiftk1 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
shiftk2 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
shiftk3 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
shiftk4 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
shiftk5 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
shiftk6 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
spgroup 210
|
|
strten1 7.2468764854E-05 7.2468764854E-05 7.2468764854E-05
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten6 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
symrel 1 0 0 0 1 0 0 0 1 0 -1 1 0 -1 0 1 -1 0
|
|
-1 0 0 -1 0 1 -1 1 0 0 1 -1 1 0 -1 0 0 -1
|
|
1 0 0 1 -1 0 1 0 -1 0 1 -1 -1 1 0 0 1 0
|
|
-1 0 0 0 0 -1 0 -1 0 0 -1 1 0 0 1 -1 0 1
|
|
-1 0 1 -1 1 0 -1 0 0 0 -1 0 1 -1 0 0 -1 1
|
|
1 0 -1 0 0 -1 0 1 -1 0 1 0 0 0 1 1 0 0
|
|
-1 0 1 0 -1 1 0 0 1 0 1 0 0 1 -1 -1 1 0
|
|
1 0 -1 1 0 0 1 -1 0 0 -1 0 -1 0 0 0 0 -1
|
|
0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0
|
|
0 0 1 1 0 0 0 1 0 -1 1 0 -1 0 0 -1 0 1
|
|
0 0 -1 0 -1 0 -1 0 0 -1 1 0 0 1 0 0 1 -1
|
|
0 0 1 -1 0 1 0 -1 1 1 -1 0 1 0 -1 1 0 0
|
|
tnons 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.2500000 0.2500000 0.2500000 0.2500000 0.2500000 0.2500000
|
|
0.2500000 0.2500000 0.2500000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.2500000 0.2500000 0.2500000 0.2500000 0.2500000 0.2500000
|
|
0.2500000 0.2500000 0.2500000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.2500000 0.2500000 0.2500000 0.2500000 0.2500000 0.2500000
|
|
0.2500000 0.2500000 0.2500000 0.2500000 0.2500000 0.2500000
|
|
tolvrs1 1.20000000E-18
|
|
tolvrs2 0.00000000E+00
|
|
tolvrs3 0.00000000E+00
|
|
tolvrs4 0.00000000E+00
|
|
tolvrs5 0.00000000E+00
|
|
tolvrs6 0.00000000E+00
|
|
tolwfr1 0.00000000E+00
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|
tolwfr2 1.00000000E-22
|
|
tolwfr3 1.00000000E-22
|
|
tolwfr4 1.00000000E-22
|
|
tolwfr5 1.00000000E-22
|
|
tolwfr6 1.00000000E-22
|
|
typat 1 1
|
|
useylm 1
|
|
wtk1 0.00195 0.01563 0.01563 0.01563 0.00781 0.01172
|
|
0.04688 0.04688 0.04688 0.04688 0.04688 0.02344
|
|
0.01172 0.04688 0.04688 0.04688 0.02344 0.01172
|
|
0.04688 0.02344 0.00586 0.04688 0.04688 0.02344
|
|
0.04688 0.04688 0.04688 0.04688 0.02344 0.04688
|
|
0.02344 0.01172
|
|
wtk2 1.00000 1.00000
|
|
wtk3 0.50000 0.50000
|
|
wtk4 0.50000 0.50000
|
|
wtk5 1.00000
|
|
wtk6 1.00000
|
|
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.3577505352E+00 1.3577505352E+00 1.3577505352E+00
|
|
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.5657766683E+00 2.5657766683E+00 2.5657766683E+00
|
|
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
|
|
znucl 14.00000
|
|
|
|
================================================================================
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- Timing analysis has been suppressed with timopt=0
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================================================================================
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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] Precise effective masses from density functional perturbation theory
|
|
- J. Laflamme Janssen, Y. Gillet, S. Ponce, A. Martin, M. Torrent, and X. Gonze. Phys. Rev. B 93, 205147 (2016)
|
|
- Comment: in case the DFPT prediction of effective masses is used.
|
|
- Strong suggestion to cite this paper in your publications.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#laflamme2016
|
|
-
|
|
- [2] Projector augmented-wave formulation of response to strain and electric-field perturbation
|
|
- within density functional perturbation theory
|
|
- A. Martin, M. Torrent, and R. Caracas. Phys. Rev. B 99, 094112 (2019)
|
|
- Comment: in case Elastic constants, Born Effective charges, piezoelectric tensor
|
|
- are computed within the Projector Augmented-Wave (PAW) approach.
|
|
- Strong suggestion to cite this paper in your publications.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#martin2019
|
|
-
|
|
- [3] Projector augmented-wave approach to density-functional perturbation theory.
|
|
- C. Audouze, F. Jollet, M. Torrent and X. Gonze, Phys. Rev. B 73, 235101 (2006).
|
|
- Comparison between projector augmented-wave and ultrasoft pseudopotential formalisms
|
|
- at the density-functional perturbation theory level.
|
|
- C. Audouze, F. Jollet, M. Torrent and X. Gonze, Phys. Rev. B 78, 035105 (2008).
|
|
- Comment: to be cited in case the computation of response function with PAW, i.e. (rfphon=1 or rfelfd=1) and usepaw=1.
|
|
- Strong suggestion to cite these papers.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#audouze2006,
|
|
- and https://docs.abinit.org/theory/bibliography/#audouze2008
|
|
-
|
|
- [4] 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
|
|
-
|
|
- [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] First-principles responses of solids to atomic displacements and homogeneous electric fields:,
|
|
- implementation of a conjugate-gradient algorithm. X. Gonze, Phys. Rev. B55, 10337 (1997).
|
|
- Comment: Non-vanishing rfphon and/or rfelfd, in the norm-conserving case.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze1997
|
|
-
|
|
- [7] Dynamical matrices, Born effective charges, dielectric permittivity tensors, and ,
|
|
- interatomic force constants from density-functional perturbation theory,
|
|
- X. Gonze and C. Lee, Phys. Rev. B55, 10355 (1997).
|
|
- Comment: Non-vanishing rfphon and/or rfelfd, in the norm-conserving case.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze1997a
|
|
-
|
|
- [8] 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
|
|
-
|
|
- [9] 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= 7.8 wall= 7.9
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|
|
================================================================================
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|
|
|
Calculation completed.
|
|
.Delivered 24 WARNINGs and 67 COMMENTs to log file.
|
|
+Overall time at end (sec) : cpu= 7.8 wall= 7.9
|