mirror of https://github.com/abinit/abinit.git
4237 lines
230 KiB
Plaintext
4237 lines
230 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 19h09 )
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- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v4_t66/t66.abi
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- output file -> t66.abo
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- root for input files -> t66i
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- root for output files -> t66o
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DATASET 1 : space group R3 m (#160); Bravais hR (rhombohedral)
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================================================================================
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Values of the parameters that define the memory need for DATASET 1.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 3
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lnmax = 3 mgfft = 16 mpssoang = 2 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 6 n1xccc = 0 ntypat = 2
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occopt = 1 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 10
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mpw = 126 nfft = 4096 nkpt = 10
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================================================================================
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P This job should need less than 2.009 Mbytes of memory.
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P Max. in main chain + fourwf.f
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P 33 blocks of mpw integer numbers, for 0.016 Mbytes.
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P 103 blocks of mpw real(dp) numbers, for 0.099 Mbytes.
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P 2 blocks of nfft integer numbers, for 0.031 Mbytes.
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P 38 blocks of nfft real(dp) numbers, for 1.188 Mbytes.
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P Additional real(dp) numbers, for 0.438 Mbytes.
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P With residue estimated to be 0.237 Mbytes.
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P
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P Comparison of the memory needs of different chains
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P Main chain + fourwf.f 2.009 Mbytes.
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P Main chain + nonlop.f + opernl.f 1.938 Mbytes.
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P XC chain 1.651 Mbytes.
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P mkrho chain 1.701 Mbytes.
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P fourdp chain 1.699 Mbytes.
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- parallel k-point chain 1.621 Mbytes.
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P newvtr chain 1.682 Mbytes.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.079 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
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================================================================================
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DATASET 2 : space group R3 m (#160); Bravais hR (rhombohedral)
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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 = 3
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lnmax = 3 mgfft = 16 mpssoang = 2 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 6 n1xccc = 0 ntypat = 2
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occopt = 1 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 64
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mpw = 126 nfft = 4096 nkpt = 64
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================================================================================
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P This job should need less than 2.036 Mbytes of memory.
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P Max. in main chain + fourwf.f
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P 195 blocks of mpw integer numbers, for 0.094 Mbytes.
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P 535 blocks of mpw real(dp) numbers, for 0.514 Mbytes.
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P 2 blocks of nfft integer numbers, for 0.031 Mbytes.
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P 22 blocks of nfft real(dp) numbers, for 0.688 Mbytes.
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P Additional real(dp) numbers, for 0.471 Mbytes.
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P With residue estimated to be 0.237 Mbytes.
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P
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P Comparison of the memory needs of different chains
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P Main chain + fourwf.f 2.036 Mbytes.
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P Main chain + nonlop.f + opernl.f 1.964 Mbytes.
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P XC chain 1.618 Mbytes.
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P mkrho chain 1.557 Mbytes.
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P fourdp chain 1.557 Mbytes.
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- parallel k-point chain 1.624 Mbytes.
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P newvtr chain 1.555 Mbytes.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.494 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
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================================================================================
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DATASET 3 : space group R3 m (#160); Bravais hR (rhombohedral)
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================================================================================
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Values of the parameters that define the memory need for DATASET 3.
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intxc = 0 ionmov = 0 iscf = -2 lmnmax = 3
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lnmax = 3 mgfft = 16 mpssoang = 2 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 6 n1xccc = 0 ntypat = 2
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occopt = 1 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 64
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mpw = 126 nfft = 4096 nkpt = 64
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================================================================================
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P This job should need less than 2.036 Mbytes of memory.
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P Max. in main chain + fourwf.f
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P 195 blocks of mpw integer numbers, for 0.094 Mbytes.
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P 535 blocks of mpw real(dp) numbers, for 0.514 Mbytes.
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P 2 blocks of nfft integer numbers, for 0.031 Mbytes.
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P 22 blocks of nfft real(dp) numbers, for 0.688 Mbytes.
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P Additional real(dp) numbers, for 0.471 Mbytes.
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P With residue estimated to be 0.237 Mbytes.
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P
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P Comparison of the memory needs of different chains
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P Main chain + fourwf.f 2.036 Mbytes.
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P Main chain + nonlop.f + opernl.f 1.964 Mbytes.
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P XC chain 1.618 Mbytes.
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P mkrho chain 1.557 Mbytes.
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P fourdp chain 1.557 Mbytes.
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- parallel k-point chain 1.624 Mbytes.
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P newvtr chain 1.555 Mbytes.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.494 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
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================================================================================
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DATASET 4 : space group R3 m (#160); Bravais hR (rhombohedral)
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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 = 3 lnmax = 3
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mgfft = 16 mpssoang = 2 mqgrid = 3001 natom = 2
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nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
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nsym = 6 n1xccc = 0 ntypat = 2 occopt = 1
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xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 64
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- mkqmem = 64 mk1mem = 64 mpw = 126
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nfft = 4096 nkpt = 64
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================================================================================
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P This job should need less than 3.220 Mbytes of memory.
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P Max. in main chain + fourwf.f
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P 390 blocks of mpw integer numbers, for 0.187 Mbytes.
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P 1608 blocks of mpw real(dp) numbers, for 1.546 Mbytes.
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P 25 blocks of nfft real(dp) numbers, for 0.781 Mbytes.
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P Additional integer numbers, for 0.001 Mbytes.
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P Additional real(dp) numbers, for 0.467 Mbytes.
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P With residue estimated to be 0.237 Mbytes.
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P
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P Comparison of the memory needs of different chains
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P Main chain + fourwf.f 3.220 Mbytes.
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P Main chain + nonlop.f + opernl.f 3.151 Mbytes.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.494 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 = 0
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-
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- outvars: echo of global parameters not present in the input file
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- max_nthreads = 0
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-
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-outvars: echo values of preprocessed input variables --------
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acell 1.0300000000E+01 1.0300000000E+01 1.0300000000E+01 Bohr
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amu 2.69815390E+01 3.09737620E+01
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berryopt1 0
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berryopt2 0
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berryopt3 -2
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berryopt4 0
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diemac1 6.00000000E+00
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diemac2 6.00000000E+00
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diemac3 6.00000000E+00
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diemac4 1.00000000E+00
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diemix1 1.00000000E+00
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diemix2 1.00000000E+00
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diemix3 1.00000000E+00
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diemix4 8.50000000E-01
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ecut 4.00000000E+00 Hartree
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- fftalg 512
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getddk1 0
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getddk2 0
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getddk3 0
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getddk4 3
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getden1 0
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getden2 1
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getden3 1
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getden4 0
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getwfk1 0
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getwfk2 1
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getwfk3 2
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getwfk4 2
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iscf1 7
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iscf2 -2
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iscf3 -2
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iscf4 7
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jdtset 1 2 3 4
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kpt1 1.25000000E-01 1.25000000E-01 1.25000000E-01
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3.75000000E-01 1.25000000E-01 1.25000000E-01
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-3.75000000E-01 1.25000000E-01 1.25000000E-01
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-1.25000000E-01 1.25000000E-01 1.25000000E-01
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3.75000000E-01 3.75000000E-01 1.25000000E-01
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-3.75000000E-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 -3.75000000E-01 1.25000000E-01
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3.75000000E-01 3.75000000E-01 3.75000000E-01
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-3.75000000E-01 3.75000000E-01 3.75000000E-01
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kpt2 1.25000000E-01 1.25000000E-01 1.25000000E-01
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3.75000000E-01 1.25000000E-01 1.25000000E-01
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-3.75000000E-01 1.25000000E-01 1.25000000E-01
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-1.25000000E-01 1.25000000E-01 1.25000000E-01
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1.25000000E-01 3.75000000E-01 1.25000000E-01
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3.75000000E-01 3.75000000E-01 1.25000000E-01
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-3.75000000E-01 3.75000000E-01 1.25000000E-01
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-1.25000000E-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 -3.75000000E-01 1.25000000E-01
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-3.75000000E-01 -3.75000000E-01 1.25000000E-01
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-1.25000000E-01 -3.75000000E-01 1.25000000E-01
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1.25000000E-01 -1.25000000E-01 1.25000000E-01
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3.75000000E-01 -1.25000000E-01 1.25000000E-01
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-3.75000000E-01 -1.25000000E-01 1.25000000E-01
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-1.25000000E-01 -1.25000000E-01 1.25000000E-01
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1.25000000E-01 1.25000000E-01 3.75000000E-01
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3.75000000E-01 1.25000000E-01 3.75000000E-01
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-3.75000000E-01 1.25000000E-01 3.75000000E-01
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-1.25000000E-01 1.25000000E-01 3.75000000E-01
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1.25000000E-01 3.75000000E-01 3.75000000E-01
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3.75000000E-01 3.75000000E-01 3.75000000E-01
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-3.75000000E-01 3.75000000E-01 3.75000000E-01
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-1.25000000E-01 3.75000000E-01 3.75000000E-01
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1.25000000E-01 -3.75000000E-01 3.75000000E-01
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3.75000000E-01 -3.75000000E-01 3.75000000E-01
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-3.75000000E-01 -3.75000000E-01 3.75000000E-01
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-1.25000000E-01 -3.75000000E-01 3.75000000E-01
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1.25000000E-01 -1.25000000E-01 3.75000000E-01
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3.75000000E-01 -1.25000000E-01 3.75000000E-01
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-3.75000000E-01 -1.25000000E-01 3.75000000E-01
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-1.25000000E-01 -1.25000000E-01 3.75000000E-01
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1.25000000E-01 1.25000000E-01 -3.75000000E-01
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3.75000000E-01 1.25000000E-01 -3.75000000E-01
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-3.75000000E-01 1.25000000E-01 -3.75000000E-01
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-1.25000000E-01 1.25000000E-01 -3.75000000E-01
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1.25000000E-01 3.75000000E-01 -3.75000000E-01
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3.75000000E-01 3.75000000E-01 -3.75000000E-01
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-3.75000000E-01 3.75000000E-01 -3.75000000E-01
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-1.25000000E-01 3.75000000E-01 -3.75000000E-01
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1.25000000E-01 -3.75000000E-01 -3.75000000E-01
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3.75000000E-01 -3.75000000E-01 -3.75000000E-01
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-3.75000000E-01 -3.75000000E-01 -3.75000000E-01
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-1.25000000E-01 -3.75000000E-01 -3.75000000E-01
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1.25000000E-01 -1.25000000E-01 -3.75000000E-01
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3.75000000E-01 -1.25000000E-01 -3.75000000E-01
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-3.75000000E-01 -1.25000000E-01 -3.75000000E-01
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-1.25000000E-01 -1.25000000E-01 -3.75000000E-01
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1.25000000E-01 1.25000000E-01 -1.25000000E-01
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3.75000000E-01 1.25000000E-01 -1.25000000E-01
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-3.75000000E-01 1.25000000E-01 -1.25000000E-01
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-1.25000000E-01 1.25000000E-01 -1.25000000E-01
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1.25000000E-01 3.75000000E-01 -1.25000000E-01
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3.75000000E-01 3.75000000E-01 -1.25000000E-01
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-3.75000000E-01 3.75000000E-01 -1.25000000E-01
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-1.25000000E-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 -3.75000000E-01 -1.25000000E-01
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-3.75000000E-01 -3.75000000E-01 -1.25000000E-01
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-1.25000000E-01 -3.75000000E-01 -1.25000000E-01
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1.25000000E-01 -1.25000000E-01 -1.25000000E-01
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3.75000000E-01 -1.25000000E-01 -1.25000000E-01
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-3.75000000E-01 -1.25000000E-01 -1.25000000E-01
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-1.25000000E-01 -1.25000000E-01 -1.25000000E-01
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kpt3 1.25000000E-01 1.25000000E-01 1.25000000E-01
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3.75000000E-01 1.25000000E-01 1.25000000E-01
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-3.75000000E-01 1.25000000E-01 1.25000000E-01
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-1.25000000E-01 1.25000000E-01 1.25000000E-01
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1.25000000E-01 3.75000000E-01 1.25000000E-01
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3.75000000E-01 3.75000000E-01 1.25000000E-01
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-3.75000000E-01 3.75000000E-01 1.25000000E-01
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-1.25000000E-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 -3.75000000E-01 1.25000000E-01
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-3.75000000E-01 -3.75000000E-01 1.25000000E-01
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-1.25000000E-01 -3.75000000E-01 1.25000000E-01
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1.25000000E-01 -1.25000000E-01 1.25000000E-01
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3.75000000E-01 -1.25000000E-01 1.25000000E-01
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-3.75000000E-01 -1.25000000E-01 1.25000000E-01
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-1.25000000E-01 -1.25000000E-01 1.25000000E-01
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1.25000000E-01 1.25000000E-01 3.75000000E-01
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3.75000000E-01 1.25000000E-01 3.75000000E-01
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-3.75000000E-01 1.25000000E-01 3.75000000E-01
|
|
-1.25000000E-01 1.25000000E-01 3.75000000E-01
|
|
1.25000000E-01 3.75000000E-01 3.75000000E-01
|
|
3.75000000E-01 3.75000000E-01 3.75000000E-01
|
|
-3.75000000E-01 3.75000000E-01 3.75000000E-01
|
|
-1.25000000E-01 3.75000000E-01 3.75000000E-01
|
|
1.25000000E-01 -3.75000000E-01 3.75000000E-01
|
|
3.75000000E-01 -3.75000000E-01 3.75000000E-01
|
|
-3.75000000E-01 -3.75000000E-01 3.75000000E-01
|
|
-1.25000000E-01 -3.75000000E-01 3.75000000E-01
|
|
1.25000000E-01 -1.25000000E-01 3.75000000E-01
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3.75000000E-01 -1.25000000E-01 3.75000000E-01
|
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-3.75000000E-01 -1.25000000E-01 3.75000000E-01
|
|
-1.25000000E-01 -1.25000000E-01 3.75000000E-01
|
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1.25000000E-01 1.25000000E-01 -3.75000000E-01
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3.75000000E-01 1.25000000E-01 -3.75000000E-01
|
|
-3.75000000E-01 1.25000000E-01 -3.75000000E-01
|
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-1.25000000E-01 1.25000000E-01 -3.75000000E-01
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1.25000000E-01 3.75000000E-01 -3.75000000E-01
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3.75000000E-01 3.75000000E-01 -3.75000000E-01
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-3.75000000E-01 3.75000000E-01 -3.75000000E-01
|
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-1.25000000E-01 3.75000000E-01 -3.75000000E-01
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1.25000000E-01 -3.75000000E-01 -3.75000000E-01
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3.75000000E-01 -3.75000000E-01 -3.75000000E-01
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-3.75000000E-01 -3.75000000E-01 -3.75000000E-01
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-1.25000000E-01 -3.75000000E-01 -3.75000000E-01
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1.25000000E-01 -1.25000000E-01 -3.75000000E-01
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3.75000000E-01 -1.25000000E-01 -3.75000000E-01
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|
-3.75000000E-01 -1.25000000E-01 -3.75000000E-01
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-1.25000000E-01 -1.25000000E-01 -3.75000000E-01
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|
1.25000000E-01 1.25000000E-01 -1.25000000E-01
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|
3.75000000E-01 1.25000000E-01 -1.25000000E-01
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-3.75000000E-01 1.25000000E-01 -1.25000000E-01
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-1.25000000E-01 1.25000000E-01 -1.25000000E-01
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1.25000000E-01 3.75000000E-01 -1.25000000E-01
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3.75000000E-01 3.75000000E-01 -1.25000000E-01
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-3.75000000E-01 3.75000000E-01 -1.25000000E-01
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-1.25000000E-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 -3.75000000E-01 -1.25000000E-01
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-3.75000000E-01 -3.75000000E-01 -1.25000000E-01
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-1.25000000E-01 -3.75000000E-01 -1.25000000E-01
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1.25000000E-01 -1.25000000E-01 -1.25000000E-01
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3.75000000E-01 -1.25000000E-01 -1.25000000E-01
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-3.75000000E-01 -1.25000000E-01 -1.25000000E-01
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-1.25000000E-01 -1.25000000E-01 -1.25000000E-01
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kpt4 1.25000000E-01 1.25000000E-01 1.25000000E-01
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3.75000000E-01 1.25000000E-01 1.25000000E-01
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|
-3.75000000E-01 1.25000000E-01 1.25000000E-01
|
|
-1.25000000E-01 1.25000000E-01 1.25000000E-01
|
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1.25000000E-01 3.75000000E-01 1.25000000E-01
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|
3.75000000E-01 3.75000000E-01 1.25000000E-01
|
|
-3.75000000E-01 3.75000000E-01 1.25000000E-01
|
|
-1.25000000E-01 3.75000000E-01 1.25000000E-01
|
|
1.25000000E-01 -3.75000000E-01 1.25000000E-01
|
|
3.75000000E-01 -3.75000000E-01 1.25000000E-01
|
|
-3.75000000E-01 -3.75000000E-01 1.25000000E-01
|
|
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
|
|
1.25000000E-01 -1.25000000E-01 1.25000000E-01
|
|
3.75000000E-01 -1.25000000E-01 1.25000000E-01
|
|
-3.75000000E-01 -1.25000000E-01 1.25000000E-01
|
|
-1.25000000E-01 -1.25000000E-01 1.25000000E-01
|
|
1.25000000E-01 1.25000000E-01 3.75000000E-01
|
|
3.75000000E-01 1.25000000E-01 3.75000000E-01
|
|
-3.75000000E-01 1.25000000E-01 3.75000000E-01
|
|
-1.25000000E-01 1.25000000E-01 3.75000000E-01
|
|
1.25000000E-01 3.75000000E-01 3.75000000E-01
|
|
3.75000000E-01 3.75000000E-01 3.75000000E-01
|
|
-3.75000000E-01 3.75000000E-01 3.75000000E-01
|
|
-1.25000000E-01 3.75000000E-01 3.75000000E-01
|
|
1.25000000E-01 -3.75000000E-01 3.75000000E-01
|
|
3.75000000E-01 -3.75000000E-01 3.75000000E-01
|
|
-3.75000000E-01 -3.75000000E-01 3.75000000E-01
|
|
-1.25000000E-01 -3.75000000E-01 3.75000000E-01
|
|
1.25000000E-01 -1.25000000E-01 3.75000000E-01
|
|
3.75000000E-01 -1.25000000E-01 3.75000000E-01
|
|
-3.75000000E-01 -1.25000000E-01 3.75000000E-01
|
|
-1.25000000E-01 -1.25000000E-01 3.75000000E-01
|
|
1.25000000E-01 1.25000000E-01 -3.75000000E-01
|
|
3.75000000E-01 1.25000000E-01 -3.75000000E-01
|
|
-3.75000000E-01 1.25000000E-01 -3.75000000E-01
|
|
-1.25000000E-01 1.25000000E-01 -3.75000000E-01
|
|
1.25000000E-01 3.75000000E-01 -3.75000000E-01
|
|
3.75000000E-01 3.75000000E-01 -3.75000000E-01
|
|
-3.75000000E-01 3.75000000E-01 -3.75000000E-01
|
|
-1.25000000E-01 3.75000000E-01 -3.75000000E-01
|
|
1.25000000E-01 -3.75000000E-01 -3.75000000E-01
|
|
3.75000000E-01 -3.75000000E-01 -3.75000000E-01
|
|
-3.75000000E-01 -3.75000000E-01 -3.75000000E-01
|
|
-1.25000000E-01 -3.75000000E-01 -3.75000000E-01
|
|
1.25000000E-01 -1.25000000E-01 -3.75000000E-01
|
|
3.75000000E-01 -1.25000000E-01 -3.75000000E-01
|
|
-3.75000000E-01 -1.25000000E-01 -3.75000000E-01
|
|
-1.25000000E-01 -1.25000000E-01 -3.75000000E-01
|
|
1.25000000E-01 1.25000000E-01 -1.25000000E-01
|
|
3.75000000E-01 1.25000000E-01 -1.25000000E-01
|
|
-3.75000000E-01 1.25000000E-01 -1.25000000E-01
|
|
-1.25000000E-01 1.25000000E-01 -1.25000000E-01
|
|
1.25000000E-01 3.75000000E-01 -1.25000000E-01
|
|
3.75000000E-01 3.75000000E-01 -1.25000000E-01
|
|
-3.75000000E-01 3.75000000E-01 -1.25000000E-01
|
|
-1.25000000E-01 3.75000000E-01 -1.25000000E-01
|
|
1.25000000E-01 -3.75000000E-01 -1.25000000E-01
|
|
3.75000000E-01 -3.75000000E-01 -1.25000000E-01
|
|
-3.75000000E-01 -3.75000000E-01 -1.25000000E-01
|
|
-1.25000000E-01 -3.75000000E-01 -1.25000000E-01
|
|
1.25000000E-01 -1.25000000E-01 -1.25000000E-01
|
|
3.75000000E-01 -1.25000000E-01 -1.25000000E-01
|
|
-3.75000000E-01 -1.25000000E-01 -1.25000000E-01
|
|
-1.25000000E-01 -1.25000000E-01 -1.25000000E-01
|
|
kptopt1 1
|
|
kptopt2 3
|
|
kptopt3 3
|
|
kptopt4 3
|
|
kptrlatt 4 0 0 0 4 0 0 0 4
|
|
kptrlen 2.91327994E+01
|
|
P mkmem1 10
|
|
P mkmem2 64
|
|
P mkmem3 64
|
|
P mkmem4 64
|
|
P mkqmem1 10
|
|
P mkqmem2 64
|
|
P mkqmem3 64
|
|
P mkqmem4 64
|
|
P mk1mem1 10
|
|
P mk1mem2 64
|
|
P mk1mem3 64
|
|
P mk1mem4 64
|
|
natom 2
|
|
nband1 4
|
|
nband2 4
|
|
nband3 4
|
|
nband4 4
|
|
ndtset 4
|
|
ngfft 16 16 16
|
|
nkpt1 10
|
|
nkpt2 64
|
|
nkpt3 64
|
|
nkpt4 64
|
|
nstep 60
|
|
nsym 6
|
|
ntypat 2
|
|
occ1 2.000000 2.000000 2.000000 2.000000
|
|
occ4 2.000000 2.000000 2.000000 2.000000
|
|
optdriver1 0
|
|
optdriver2 0
|
|
optdriver3 0
|
|
optdriver4 1
|
|
prtpot1 0
|
|
prtpot2 0
|
|
prtpot3 0
|
|
prtpot4 1
|
|
prtvol 10
|
|
rfdir1 1 1 1
|
|
rfdir2 1 1 1
|
|
rfdir3 1 1 1
|
|
rfdir4 1 0 0
|
|
rfelfd1 0
|
|
rfelfd2 0
|
|
rfelfd3 0
|
|
rfelfd4 3
|
|
rfstrs1 0
|
|
rfstrs2 0
|
|
rfstrs3 0
|
|
rfstrs4 3
|
|
rprim 5.0000000000E-02 5.5000000000E-01 5.5000000000E-01
|
|
5.5000000000E-01 5.0000000000E-02 5.5000000000E-01
|
|
5.5000000000E-01 5.5000000000E-01 5.0000000000E-02
|
|
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
spgroup 160
|
|
symrel 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 0 0 1
|
|
0 0 1 1 0 0 0 1 0 1 0 0 0 0 1 0 1 0
|
|
0 1 0 0 0 1 1 0 0 0 0 1 0 1 0 1 0 0
|
|
tolwfr 1.00000000E-12
|
|
typat 1 2
|
|
wtk1 0.03125 0.09375 0.09375 0.09375 0.09375 0.18750
|
|
0.18750 0.09375 0.03125 0.09375
|
|
wtk2 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563
|
|
wtk3 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563
|
|
wtk4 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563
|
|
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.5670260089E+00 1.5670260089E+00 1.5670260089E+00
|
|
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.9612500000E+00 2.9612500000E+00 2.9612500000E+00
|
|
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
|
|
znucl 13.00000 15.00000
|
|
|
|
================================================================================
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 1.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 2.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 3.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 4.
|
|
|
|
================================================================================
|
|
== DATASET 1 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 1, }
|
|
dimensions: {natom: 2, nkpt: 10, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 126, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
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: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.5150000 5.6650000 5.6650000 G(1)= -0.1013086 0.0928662 0.0928662
|
|
R(2)= 5.6650000 0.5150000 5.6650000 G(2)= 0.0928662 -0.1013086 0.0928662
|
|
R(3)= 5.6650000 5.6650000 0.5150000 G(3)= 0.0928662 0.0928662 -0.1013086
|
|
Unit cell volume ucvol= 3.1415901E+02 bohr^3
|
|
Angles (23,13,12)= 5.39509682E+01 5.39509682E+01 5.39509682E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.21697
|
|
|
|
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= 4.914964 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/PseudosHGH_pwteter/13al.3.hgh
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/13al.3.hgh
|
|
- Hartwigsen-Goedecker-Hutter psp for Al, from PRB58, 3641 (1998)
|
|
- 13.00000 3.00000 10605 znucl, zion, pspdat
|
|
3 1 1 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
rloc= 0.4500000
|
|
cc1 = -8.4913510; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
|
|
rrs = 0.4601040; h11s= 5.0883400; h22s= 2.6797000; h33s= 0.0000000
|
|
rrp = 0.5367440; h11p= 2.1934380; h22p= 0.0000000; h33p= 0.0000000
|
|
k11p= 0.0061540; k22p= 0.0039470; k33p= 0.0000000
|
|
- Local part computed in reciprocal space.
|
|
|
|
pspatm : COMMENT -
|
|
the projectors are not normalized,
|
|
so that the KB energies are not consistent with
|
|
definition in PRB44, 8503 (1991).
|
|
However, this does not influence the results obtained hereafter.
|
|
pspatm : epsatm= -8.36960928
|
|
--- l ekb(1:nproj) -->
|
|
0 0.792147 1.890012
|
|
1 0.692782
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/15p.5.hgh
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/15p.5.hgh
|
|
- Hartwigsen-Goedecker-Hutter psp for P, from PRB58, 3641 (1998)
|
|
- 15.00000 5.00000 10605 znucl, zion, pspdat
|
|
3 1 1 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
rloc= 0.4300000
|
|
cc1 = -6.6542200; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
|
|
rrs = 0.3898030; h11s= 6.8421360; h22s= 3.8566930; h33s= 0.0000000
|
|
rrp = 0.4407960; h11p= 3.2826060; h22p= 0.0000000; h33p= 0.0000000
|
|
k11p= 0.0025440; k22p= 0.0178950; k33p= 0.0000000
|
|
- Local part computed in reciprocal space.
|
|
|
|
pspatm : COMMENT -
|
|
the projectors are not normalized,
|
|
so that the KB energies are not consistent with
|
|
definition in PRB44, 8503 (1991).
|
|
However, this does not influence the results obtained hereafter.
|
|
pspatm : epsatm= -2.52363767
|
|
--- l ekb(1:nproj) -->
|
|
0 0.679794 1.566552
|
|
1 0.387295
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
-8.71459756E+01 ecore*ucvol(ha*bohr**3)
|
|
--------------------------------------------------------------------------------
|
|
|
|
P newkpt: treating 4 bands with npw= 120 for ikpt= 1 by node 0
|
|
P newkpt: treating 4 bands with npw= 117 for ikpt= 2 by node 0
|
|
P newkpt: treating 4 bands with npw= 122 for ikpt= 3 by node 0
|
|
P newkpt: treating 4 bands with npw= 121 for ikpt= 4 by node 0
|
|
P newkpt: treating 4 bands with npw= 118 for ikpt= 5 by node 0
|
|
P newkpt: treating 4 bands with npw= 117 for ikpt= 6 by node 0
|
|
P newkpt: treating 4 bands with npw= 122 for ikpt= 7 by node 0
|
|
P newkpt: treating 4 bands with npw= 120 for ikpt= 8 by node 0
|
|
P newkpt: treating 4 bands with npw= 126 for ikpt= 9 by node 0
|
|
P newkpt: treating 4 bands with npw= 118 for ikpt= 10 by node 0
|
|
_setup2: Arith. and geom. avg. npw (full set) are 119.625 119.602
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, }
|
|
solver: {iscf: 7, nstep: 60, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-12, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
|
|
ETOT 1 -8.5938723922342 -8.594E+00 7.805E-04 1.671E+01
|
|
|
|
prteigrs : about to open file t66o_DS1_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.11926 Average Vxc (hartree)= -0.30527
|
|
Eigenvalues (hartree) for nkpt= 10 k points:
|
|
kpt# 1, nband= 4, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
|
|
-0.23746 0.07904 0.11917 0.11926
|
|
kpt# 2, nband= 4, wtk= 0.09375, kpt= 0.3750 0.1250 0.1250 (reduced coord)
|
|
-0.21224 0.02135 0.07162 0.10393
|
|
kpt# 3, nband= 4, wtk= 0.09375, kpt= -0.3750 0.1250 0.1250 (reduced coord)
|
|
-0.18699 -0.03850 0.08422 0.08658
|
|
kpt# 4, nband= 4, wtk= 0.09375, kpt= -0.1250 0.1250 0.1250 (reduced coord)
|
|
-0.22181 0.04040 0.09867 0.10381
|
|
kpt# 5, nband= 4, wtk= 0.09375, kpt= 0.3750 0.3750 0.1250 (reduced coord)
|
|
-0.20615 0.01645 0.05800 0.08728
|
|
kpt# 6, nband= 4, wtk= 0.18750, kpt= -0.3750 0.3750 0.1250 (reduced coord)
|
|
-0.17656 -0.02070 0.03685 0.05925
|
|
kpt# 7, nband= 4, wtk= 0.18750, kpt= -0.1250 0.3750 0.1250 (reduced coord)
|
|
-0.18939 -0.01534 0.04603 0.09036
|
|
kpt# 8, nband= 4, wtk= 0.09375, kpt= -0.3750 -0.3750 0.1250 (reduced coord)
|
|
-0.17785 -0.03293 0.05632 0.07251
|
|
kpt# 9, nband= 4, wtk= 0.03125, kpt= 0.3750 0.3750 0.3750 (reduced coord)
|
|
-0.21920 -0.00966 0.11053 0.11057
|
|
kpt# 10, nband= 4, wtk= 0.09375, kpt= -0.3750 0.3750 0.3750 (reduced coord)
|
|
-0.19603 -0.00589 0.03652 0.09153
|
|
|
|
ETOT 2 -8.6257926075037 -3.192E-02 3.360E-08 2.149E+00
|
|
|
|
prteigrs : about to open file t66o_DS1_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18902 Average Vxc (hartree)= -0.31367
|
|
Eigenvalues (hartree) for nkpt= 10 k points:
|
|
kpt# 1, nband= 4, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
|
|
-0.18342 0.12272 0.18902 0.18902
|
|
kpt# 2, nband= 4, wtk= 0.09375, kpt= 0.3750 0.1250 0.1250 (reduced coord)
|
|
-0.15342 0.06623 0.11595 0.16946
|
|
kpt# 3, nband= 4, wtk= 0.09375, kpt= -0.3750 0.1250 0.1250 (reduced coord)
|
|
-0.11952 -0.00195 0.12881 0.14795
|
|
kpt# 4, nband= 4, wtk= 0.09375, kpt= -0.1250 0.1250 0.1250 (reduced coord)
|
|
-0.16552 0.09524 0.15641 0.16147
|
|
kpt# 5, nband= 4, wtk= 0.09375, kpt= 0.3750 0.3750 0.1250 (reduced coord)
|
|
-0.14454 0.05247 0.10907 0.14595
|
|
kpt# 6, nband= 4, wtk= 0.18750, kpt= -0.3750 0.3750 0.1250 (reduced coord)
|
|
-0.10456 0.01381 0.08172 0.10217
|
|
kpt# 7, nband= 4, wtk= 0.18750, kpt= -0.1250 0.3750 0.1250 (reduced coord)
|
|
-0.12406 0.02685 0.09484 0.13892
|
|
kpt# 8, nband= 4, wtk= 0.09375, kpt= -0.3750 -0.3750 0.1250 (reduced coord)
|
|
-0.10607 0.00277 0.09508 0.12872
|
|
kpt# 9, nband= 4, wtk= 0.03125, kpt= 0.3750 0.3750 0.3750 (reduced coord)
|
|
-0.15769 0.01581 0.17683 0.17683
|
|
kpt# 10, nband= 4, wtk= 0.09375, kpt= -0.3750 0.3750 0.3750 (reduced coord)
|
|
-0.12890 0.01843 0.08513 0.15192
|
|
|
|
ETOT 3 -8.6314361403556 -5.644E-03 4.232E-05 3.364E-02
|
|
|
|
prteigrs : about to open file t66o_DS1_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.16999 Average Vxc (hartree)= -0.31183
|
|
Eigenvalues (hartree) for nkpt= 10 k points:
|
|
kpt# 1, nband= 4, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
|
|
-0.19900 0.10774 0.16999 0.16999
|
|
kpt# 2, nband= 4, wtk= 0.09375, kpt= 0.3750 0.1250 0.1250 (reduced coord)
|
|
-0.17023 0.05271 0.10197 0.15196
|
|
kpt# 3, nband= 4, wtk= 0.09375, kpt= -0.3750 0.1250 0.1250 (reduced coord)
|
|
-0.13912 -0.01192 0.11398 0.13161
|
|
kpt# 4, nband= 4, wtk= 0.09375, kpt= -0.1250 0.1250 0.1250 (reduced coord)
|
|
-0.18180 0.08016 0.13933 0.14462
|
|
kpt# 5, nband= 4, wtk= 0.09375, kpt= 0.3750 0.3750 0.1250 (reduced coord)
|
|
-0.16195 0.03999 0.09465 0.13001
|
|
kpt# 6, nband= 4, wtk= 0.18750, kpt= -0.3750 0.3750 0.1250 (reduced coord)
|
|
-0.12539 0.00454 0.06859 0.08865
|
|
kpt# 7, nband= 4, wtk= 0.18750, kpt= -0.1250 0.3750 0.1250 (reduced coord)
|
|
-0.14297 0.01531 0.08147 0.12329
|
|
kpt# 8, nband= 4, wtk= 0.09375, kpt= -0.3750 -0.3750 0.1250 (reduced coord)
|
|
-0.12691 -0.00664 0.08178 0.11346
|
|
kpt# 9, nband= 4, wtk= 0.03125, kpt= 0.3750 0.3750 0.3750 (reduced coord)
|
|
-0.17487 0.00488 0.15874 0.15874
|
|
kpt# 10, nband= 4, wtk= 0.09375, kpt= -0.3750 0.3750 0.3750 (reduced coord)
|
|
-0.14770 0.00842 0.07151 0.13560
|
|
|
|
ETOT 4 -8.6314862146731 -5.007E-05 5.472E-07 8.297E-04
|
|
|
|
prteigrs : about to open file t66o_DS1_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.17340 Average Vxc (hartree)= -0.31208
|
|
Eigenvalues (hartree) for nkpt= 10 k points:
|
|
kpt# 1, nband= 4, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
|
|
-0.19606 0.11055 0.17340 0.17340
|
|
kpt# 2, nband= 4, wtk= 0.09375, kpt= 0.3750 0.1250 0.1250 (reduced coord)
|
|
-0.16718 0.05550 0.10478 0.15531
|
|
kpt# 3, nband= 4, wtk= 0.09375, kpt= -0.3750 0.1250 0.1250 (reduced coord)
|
|
-0.13589 -0.00930 0.11688 0.13488
|
|
kpt# 4, nband= 4, wtk= 0.09375, kpt= -0.1250 0.1250 0.1250 (reduced coord)
|
|
-0.17882 0.08319 0.14252 0.14788
|
|
kpt# 5, nband= 4, wtk= 0.09375, kpt= 0.3750 0.3750 0.1250 (reduced coord)
|
|
-0.15883 0.04261 0.09762 0.13315
|
|
kpt# 6, nband= 4, wtk= 0.18750, kpt= -0.3750 0.3750 0.1250 (reduced coord)
|
|
-0.12206 0.00722 0.07134 0.09145
|
|
kpt# 7, nband= 4, wtk= 0.18750, kpt= -0.1250 0.3750 0.1250 (reduced coord)
|
|
-0.13979 0.01808 0.08443 0.12633
|
|
kpt# 8, nband= 4, wtk= 0.09375, kpt= -0.3750 -0.3750 0.1250 (reduced coord)
|
|
-0.12359 -0.00393 0.08449 0.11656
|
|
kpt# 9, nband= 4, wtk= 0.03125, kpt= 0.3750 0.3750 0.3750 (reduced coord)
|
|
-0.17172 0.00716 0.16205 0.16205
|
|
kpt# 10, nband= 4, wtk= 0.09375, kpt= -0.3750 0.3750 0.3750 (reduced coord)
|
|
-0.14444 0.01077 0.07431 0.13879
|
|
|
|
ETOT 5 -8.6314873125610 -1.098E-06 5.730E-08 2.035E-05
|
|
|
|
prteigrs : about to open file t66o_DS1_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.17329 Average Vxc (hartree)= -0.31210
|
|
Eigenvalues (hartree) for nkpt= 10 k points:
|
|
kpt# 1, nband= 4, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
|
|
-0.19619 0.11033 0.17329 0.17329
|
|
kpt# 2, nband= 4, wtk= 0.09375, kpt= 0.3750 0.1250 0.1250 (reduced coord)
|
|
-0.16730 0.05534 0.10460 0.15521
|
|
kpt# 3, nband= 4, wtk= 0.09375, kpt= -0.3750 0.1250 0.1250 (reduced coord)
|
|
-0.13601 -0.00943 0.11666 0.13477
|
|
kpt# 4, nband= 4, wtk= 0.09375, kpt= -0.1250 0.1250 0.1250 (reduced coord)
|
|
-0.17895 0.08308 0.14231 0.14777
|
|
kpt# 5, nband= 4, wtk= 0.09375, kpt= 0.3750 0.3750 0.1250 (reduced coord)
|
|
-0.15895 0.04239 0.09750 0.13302
|
|
kpt# 6, nband= 4, wtk= 0.18750, kpt= -0.3750 0.3750 0.1250 (reduced coord)
|
|
-0.12216 0.00707 0.07118 0.09128
|
|
kpt# 7, nband= 4, wtk= 0.18750, kpt= -0.1250 0.3750 0.1250 (reduced coord)
|
|
-0.13992 0.01796 0.08431 0.12613
|
|
kpt# 8, nband= 4, wtk= 0.09375, kpt= -0.3750 -0.3750 0.1250 (reduced coord)
|
|
-0.12370 -0.00405 0.08427 0.11643
|
|
kpt# 9, nband= 4, wtk= 0.03125, kpt= 0.3750 0.3750 0.3750 (reduced coord)
|
|
-0.17183 0.00688 0.16193 0.16193
|
|
kpt# 10, nband= 4, wtk= 0.09375, kpt= -0.3750 0.3750 0.3750 (reduced coord)
|
|
-0.14453 0.01050 0.07418 0.13867
|
|
|
|
ETOT 6 -8.6314873304839 -1.792E-08 2.623E-10 2.589E-07
|
|
|
|
prteigrs : about to open file t66o_DS1_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.17328 Average Vxc (hartree)= -0.31210
|
|
Eigenvalues (hartree) for nkpt= 10 k points:
|
|
kpt# 1, nband= 4, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
|
|
-0.19620 0.11032 0.17328 0.17328
|
|
kpt# 2, nband= 4, wtk= 0.09375, kpt= 0.3750 0.1250 0.1250 (reduced coord)
|
|
-0.16731 0.05533 0.10459 0.15520
|
|
kpt# 3, nband= 4, wtk= 0.09375, kpt= -0.3750 0.1250 0.1250 (reduced coord)
|
|
-0.13602 -0.00943 0.11666 0.13476
|
|
kpt# 4, nband= 4, wtk= 0.09375, kpt= -0.1250 0.1250 0.1250 (reduced coord)
|
|
-0.17896 0.08308 0.14231 0.14776
|
|
kpt# 5, nband= 4, wtk= 0.09375, kpt= 0.3750 0.3750 0.1250 (reduced coord)
|
|
-0.15895 0.04239 0.09749 0.13302
|
|
kpt# 6, nband= 4, wtk= 0.18750, kpt= -0.3750 0.3750 0.1250 (reduced coord)
|
|
-0.12217 0.00708 0.07117 0.09127
|
|
kpt# 7, nband= 4, wtk= 0.18750, kpt= -0.1250 0.3750 0.1250 (reduced coord)
|
|
-0.13992 0.01796 0.08430 0.12613
|
|
kpt# 8, nband= 4, wtk= 0.09375, kpt= -0.3750 -0.3750 0.1250 (reduced coord)
|
|
-0.12371 -0.00405 0.08427 0.11643
|
|
kpt# 9, nband= 4, wtk= 0.03125, kpt= 0.3750 0.3750 0.3750 (reduced coord)
|
|
-0.17183 0.00688 0.16192 0.16192
|
|
kpt# 10, nband= 4, wtk= 0.09375, kpt= -0.3750 0.3750 0.3750 (reduced coord)
|
|
-0.14454 0.01050 0.07417 0.13867
|
|
|
|
ETOT 7 -8.6314873307016 -2.176E-10 2.521E-12 7.075E-09
|
|
|
|
prteigrs : about to open file t66o_DS1_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.17328 Average Vxc (hartree)= -0.31210
|
|
Eigenvalues (hartree) for nkpt= 10 k points:
|
|
kpt# 1, nband= 4, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
|
|
-0.19620 0.11032 0.17328 0.17328
|
|
kpt# 2, nband= 4, wtk= 0.09375, kpt= 0.3750 0.1250 0.1250 (reduced coord)
|
|
-0.16731 0.05533 0.10459 0.15521
|
|
kpt# 3, nband= 4, wtk= 0.09375, kpt= -0.3750 0.1250 0.1250 (reduced coord)
|
|
-0.13602 -0.00943 0.11666 0.13477
|
|
kpt# 4, nband= 4, wtk= 0.09375, kpt= -0.1250 0.1250 0.1250 (reduced coord)
|
|
-0.17896 0.08308 0.14231 0.14776
|
|
kpt# 5, nband= 4, wtk= 0.09375, kpt= 0.3750 0.3750 0.1250 (reduced coord)
|
|
-0.15895 0.04239 0.09749 0.13302
|
|
kpt# 6, nband= 4, wtk= 0.18750, kpt= -0.3750 0.3750 0.1250 (reduced coord)
|
|
-0.12217 0.00708 0.07117 0.09127
|
|
kpt# 7, nband= 4, wtk= 0.18750, kpt= -0.1250 0.3750 0.1250 (reduced coord)
|
|
-0.13992 0.01796 0.08431 0.12613
|
|
kpt# 8, nband= 4, wtk= 0.09375, kpt= -0.3750 -0.3750 0.1250 (reduced coord)
|
|
-0.12371 -0.00405 0.08427 0.11643
|
|
kpt# 9, nband= 4, wtk= 0.03125, kpt= 0.3750 0.3750 0.3750 (reduced coord)
|
|
-0.17183 0.00688 0.16192 0.16192
|
|
kpt# 10, nband= 4, wtk= 0.09375, kpt= -0.3750 0.3750 0.3750 (reduced coord)
|
|
-0.14454 0.01050 0.07417 0.13867
|
|
|
|
ETOT 8 -8.6314873307016 0.000E+00 9.170E-13 1.725E-10
|
|
|
|
prteigrs : about to open file t66o_DS1_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.17328 Average Vxc (hartree)= -0.31210
|
|
Eigenvalues (hartree) for nkpt= 10 k points:
|
|
kpt# 1, nband= 4, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
|
|
-0.19620 0.11032 0.17328 0.17328
|
|
kpt# 2, nband= 4, wtk= 0.09375, kpt= 0.3750 0.1250 0.1250 (reduced coord)
|
|
-0.16731 0.05533 0.10459 0.15520
|
|
kpt# 3, nband= 4, wtk= 0.09375, kpt= -0.3750 0.1250 0.1250 (reduced coord)
|
|
-0.13602 -0.00943 0.11666 0.13477
|
|
kpt# 4, nband= 4, wtk= 0.09375, kpt= -0.1250 0.1250 0.1250 (reduced coord)
|
|
-0.17896 0.08308 0.14231 0.14776
|
|
kpt# 5, nband= 4, wtk= 0.09375, kpt= 0.3750 0.3750 0.1250 (reduced coord)
|
|
-0.15895 0.04239 0.09749 0.13302
|
|
kpt# 6, nband= 4, wtk= 0.18750, kpt= -0.3750 0.3750 0.1250 (reduced coord)
|
|
-0.12217 0.00708 0.07117 0.09127
|
|
kpt# 7, nband= 4, wtk= 0.18750, kpt= -0.1250 0.3750 0.1250 (reduced coord)
|
|
-0.13992 0.01796 0.08431 0.12613
|
|
kpt# 8, nband= 4, wtk= 0.09375, kpt= -0.3750 -0.3750 0.1250 (reduced coord)
|
|
-0.12371 -0.00405 0.08427 0.11643
|
|
kpt# 9, nband= 4, wtk= 0.03125, kpt= 0.3750 0.3750 0.3750 (reduced coord)
|
|
-0.17183 0.00688 0.16192 0.16192
|
|
kpt# 10, nband= 4, wtk= 0.09375, kpt= -0.3750 0.3750 0.3750 (reduced coord)
|
|
-0.14454 0.01050 0.07417 0.13867
|
|
|
|
At SCF step 8 max residual= 9.17E-13 < tolwfr= 1.00E-12 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 6.53681009E-04 sigma(3 2)= 1.68724536E-04
|
|
sigma(2 2)= 6.53681009E-04 sigma(3 1)= 1.68724536E-04
|
|
sigma(3 3)= 6.53681009E-04 sigma(2 1)= 1.68724536E-04
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.5150000, 5.6650000, 5.6650000, ]
|
|
- [ 5.6650000, 0.5150000, 5.6650000, ]
|
|
- [ 5.6650000, 5.6650000, 0.5150000, ]
|
|
lattice_lengths: [ 8.02806, 8.02806, 8.02806, ]
|
|
lattice_angles: [ 53.951, 53.951, 53.951, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 3.1415901E+02
|
|
convergence: {deltae: 0.000E+00, res2: 1.725E-10, residm: 9.170E-13, diffor: null, }
|
|
etotal : -8.63148733E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.73278318E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 6.53681009E-04, 1.68724536E-04, 1.68724536E-04, ]
|
|
- [ 1.68724536E-04, 6.53681009E-04, 1.68724536E-04, ]
|
|
- [ 1.68724536E-04, 1.68724536E-04, 6.53681009E-04, ]
|
|
pressure_GPa: -1.9232E+01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
|
|
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, P]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 1.87056243E-03, 1.87056243E-03, 1.87056243E-03, ]
|
|
- [ -1.87056243E-03, -1.87056243E-03, -1.87056243E-03, ]
|
|
force_length_stats: {min: 3.23990916E-03, max: 3.23990916E-03, mean: 3.23990916E-03, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 0.80281014
|
|
2 2.00000 2.62543476
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 42.855E-14; max= 91.699E-14
|
|
0.1250 0.1250 0.1250 1 8.00237E-13 kpt; spin; max resid(k); each band:
|
|
4.27E-13 3.77E-13 8.00E-13 8.00E-13
|
|
0.3750 0.1250 0.1250 1 7.52657E-13 kpt; spin; max resid(k); each band:
|
|
3.51E-13 3.08E-13 5.29E-13 7.53E-13
|
|
-0.3750 0.1250 0.1250 1 9.16990E-13 kpt; spin; max resid(k); each band:
|
|
2.27E-13 4.97E-13 3.71E-13 9.17E-13
|
|
-0.1250 0.1250 0.1250 1 5.25306E-13 kpt; spin; max resid(k); each band:
|
|
3.81E-13 5.25E-13 2.03E-13 2.93E-13
|
|
0.3750 0.3750 0.1250 1 4.41820E-13 kpt; spin; max resid(k); each band:
|
|
3.33E-13 3.68E-13 4.42E-13 3.31E-13
|
|
-0.3750 0.3750 0.1250 1 7.08192E-13 kpt; spin; max resid(k); each band:
|
|
1.61E-13 3.01E-13 7.08E-13 4.30E-13
|
|
-0.1250 0.3750 0.1250 1 7.29146E-13 kpt; spin; max resid(k); each band:
|
|
2.67E-13 5.31E-13 7.29E-13 2.64E-13
|
|
-0.3750 -0.3750 0.1250 1 4.52525E-13 kpt; spin; max resid(k); each band:
|
|
1.61E-13 4.33E-13 4.53E-13 3.49E-13
|
|
0.3750 0.3750 0.3750 1 5.24720E-13 kpt; spin; max resid(k); each band:
|
|
3.42E-13 5.25E-13 2.48E-13 2.48E-13
|
|
-0.3750 0.3750 0.3750 1 5.93617E-13 kpt; spin; max resid(k); each band:
|
|
3.93E-13 4.53E-13 5.94E-13 3.22E-13
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.250000000000 0.250000000000 0.250000000000
|
|
rms dE/dt= 2.2157E-02; max dE/dt= 2.2156E-02; dE/dt below (all hartree)
|
|
1 -0.022157216301 -0.022157216301 -0.022157216301
|
|
2 0.022156407567 0.022156407567 0.022156407567
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 1.56702600893714 1.56702600893714 1.56702600893714
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.00187056242581 0.00187056242581 0.00187056242581
|
|
2 -0.00187056242581 -0.00187056242581 -0.00187056242581
|
|
frms,max,avg= 1.8705624E-03 1.8705624E-03 3.414E-08 3.414E-08 3.414E-08 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 0.09618817926479 0.09618817926479 0.09618817926479
|
|
2 -0.09618817926479 -0.09618817926479 -0.09618817926479
|
|
frms,max,avg= 9.6188179E-02 9.6188179E-02 1.755E-06 1.755E-06 1.755E-06 e/A
|
|
length scales= 10.300000000000 10.300000000000 10.300000000000 bohr
|
|
= 5.450525248477 5.450525248477 5.450525248477 angstroms
|
|
prteigrs : about to open file t66o_DS1_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.17328 Average Vxc (hartree)= -0.31210
|
|
Eigenvalues (hartree) for nkpt= 10 k points:
|
|
kpt# 1, nband= 4, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
|
|
-0.19620 0.11032 0.17328 0.17328
|
|
kpt# 2, nband= 4, wtk= 0.09375, kpt= 0.3750 0.1250 0.1250 (reduced coord)
|
|
-0.16731 0.05533 0.10459 0.15520
|
|
kpt# 3, nband= 4, wtk= 0.09375, kpt= -0.3750 0.1250 0.1250 (reduced coord)
|
|
-0.13602 -0.00943 0.11666 0.13477
|
|
kpt# 4, nband= 4, wtk= 0.09375, kpt= -0.1250 0.1250 0.1250 (reduced coord)
|
|
-0.17896 0.08308 0.14231 0.14776
|
|
kpt# 5, nband= 4, wtk= 0.09375, kpt= 0.3750 0.3750 0.1250 (reduced coord)
|
|
-0.15895 0.04239 0.09749 0.13302
|
|
kpt# 6, nband= 4, wtk= 0.18750, kpt= -0.3750 0.3750 0.1250 (reduced coord)
|
|
-0.12217 0.00708 0.07117 0.09127
|
|
kpt# 7, nband= 4, wtk= 0.18750, kpt= -0.1250 0.3750 0.1250 (reduced coord)
|
|
-0.13992 0.01796 0.08431 0.12613
|
|
kpt# 8, nband= 4, wtk= 0.09375, kpt= -0.3750 -0.3750 0.1250 (reduced coord)
|
|
-0.12371 -0.00405 0.08427 0.11643
|
|
kpt# 9, nband= 4, wtk= 0.03125, kpt= 0.3750 0.3750 0.3750 (reduced coord)
|
|
-0.17183 0.00688 0.16192 0.16192
|
|
kpt# 10, nband= 4, wtk= 0.09375, kpt= -0.3750 0.3750 0.3750 (reduced coord)
|
|
-0.14454 0.01050 0.07417 0.13867
|
|
Total charge density [el/Bohr^3]
|
|
) Maximum= 1.0586E-01 at reduced coord. 0.1250 0.1875 0.5000
|
|
)Next maximum= 1.0586E-01 at reduced coord. 0.1875 0.1250 0.5000
|
|
) Minimum= 2.2878E-03 at reduced coord. 0.7500 0.7500 0.7500
|
|
)Next minimum= 2.2979E-03 at reduced coord. 0.8125 0.7500 0.7500
|
|
Integrated= 8.0000E+00
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 1, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.13211792524187E+00
|
|
hartree : 9.99698955342341E-01
|
|
xc : -2.40521231877652E+00
|
|
Ewald energy : -8.29751084050797E+00
|
|
psp_core : -2.77394478955847E-01
|
|
local_psp : -3.93881554704141E+00
|
|
non_local_psp : 2.15562897399598E+00
|
|
total_energy : -8.63148733070156E+00
|
|
total_energy_eV : -2.34874715038447E+02
|
|
band_energy : 2.10965347892708E-01
|
|
...
|
|
|
|
|
|
===> extra information on forces <===
|
|
ewald contribution to reduced grads
|
|
1 -1.418738200367 -1.418738200367 -1.418738200367
|
|
2 1.418738200367 1.418738200367 1.418738200367
|
|
nonlocal contribution to red. grads
|
|
1 -0.535186688277 -0.535186688277 -0.535186688277
|
|
2 -0.004148628987 -0.004148628987 -0.004148628987
|
|
local psp contribution to red. grads
|
|
1 1.931767412463 1.931767412463 1.931767412463
|
|
2 -1.392432701328 -1.392432701328 -1.392432701328
|
|
residual contribution to red. grads
|
|
1 0.000000259880 0.000000259880 0.000000259880
|
|
2 -0.000000462485 -0.000000462485 -0.000000462485
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 6.53681009E-04 sigma(3 2)= 1.68724536E-04
|
|
sigma(2 2)= 6.53681009E-04 sigma(3 1)= 1.68724536E-04
|
|
sigma(3 3)= 6.53681009E-04 sigma(2 1)= 1.68724536E-04
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -1.9232E+01 GPa]
|
|
- sigma(1 1)= 1.92319560E+01 sigma(3 2)= 4.96404639E+00
|
|
- sigma(2 2)= 1.92319560E+01 sigma(3 1)= 4.96404639E+00
|
|
- sigma(3 3)= 1.92319560E+01 sigma(2 1)= 4.96404639E+00
|
|
|
|
================================================================================
|
|
== DATASET 2 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 2, }
|
|
dimensions: {natom: 2, nkpt: 64, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 126, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
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 : getwfk/=0, take file _WFK from output of DATASET 1.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.5150000 5.6650000 5.6650000 G(1)= -0.1013086 0.0928662 0.0928662
|
|
R(2)= 5.6650000 0.5150000 5.6650000 G(2)= 0.0928662 -0.1013086 0.0928662
|
|
R(3)= 5.6650000 5.6650000 0.5150000 G(3)= 0.0928662 0.0928662 -0.1013086
|
|
Unit cell volume ucvol= 3.1415901E+02 bohr^3
|
|
Angles (23,13,12)= 5.39509682E+01 5.39509682E+01 5.39509682E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.21697
|
|
|
|
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= 4.914964 Hartrees makes boxcut=2
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t66o_DS1_WFK
|
|
- newkpt: read input wf with ikpt,npw= 1 120, make ikpt,npw= 1 120
|
|
- newkpt: read input wf with ikpt,npw= 2 117, make ikpt,npw= 2 117
|
|
- newkpt: read input wf with ikpt,npw= 3 122, make ikpt,npw= 3 122
|
|
- newkpt: read input wf with ikpt,npw= 4 121, make ikpt,npw= 4 121
|
|
- newkpt: read input wf with ikpt,npw= 2 117, make ikpt,npw= 5 117
|
|
- newkpt: read input wf with ikpt,npw= 5 118, make ikpt,npw= 6 118
|
|
- newkpt: read input wf with ikpt,npw= 6 117, make ikpt,npw= 7 117
|
|
- newkpt: read input wf with ikpt,npw= 7 122, make ikpt,npw= 8 122
|
|
- newkpt: read input wf with ikpt,npw= 3 122, make ikpt,npw= 9 122
|
|
- newkpt: read input wf with ikpt,npw= 6 117, make ikpt,npw= 10 117
|
|
- newkpt: read input wf with ikpt,npw= 8 120, make ikpt,npw= 11 120
|
|
- newkpt: read input wf with ikpt,npw= 7 122, make ikpt,npw= 12 122
|
|
- newkpt: read input wf with ikpt,npw= 4 121, make ikpt,npw= 13 121
|
|
- newkpt: read input wf with ikpt,npw= 7 122, make ikpt,npw= 14 122
|
|
- newkpt: read input wf with ikpt,npw= 7 122, make ikpt,npw= 15 122
|
|
- newkpt: read input wf with ikpt,npw= 4 121, make ikpt,npw= 16 121
|
|
- newkpt: read input wf with ikpt,npw= 2 117, make ikpt,npw= 17 117
|
|
- newkpt: read input wf with ikpt,npw= 5 118, make ikpt,npw= 18 118
|
|
- newkpt: read input wf with ikpt,npw= 6 117, make ikpt,npw= 19 117
|
|
- newkpt: read input wf with ikpt,npw= 7 122, make ikpt,npw= 20 122
|
|
- newkpt: read input wf with ikpt,npw= 5 118, make ikpt,npw= 21 118
|
|
- newkpt: read input wf with ikpt,npw= 9 126, make ikpt,npw= 22 126
|
|
- newkpt: read input wf with ikpt,npw= 10 118, make ikpt,npw= 23 118
|
|
- newkpt: read input wf with ikpt,npw= 8 120, make ikpt,npw= 24 120
|
|
- newkpt: read input wf with ikpt,npw= 6 117, make ikpt,npw= 25 117
|
|
- newkpt: read input wf with ikpt,npw= 10 118, make ikpt,npw= 26 118
|
|
- newkpt: read input wf with ikpt,npw= 10 118, make ikpt,npw= 27 118
|
|
- newkpt: read input wf with ikpt,npw= 6 117, make ikpt,npw= 28 117
|
|
- newkpt: read input wf with ikpt,npw= 7 122, make ikpt,npw= 29 122
|
|
- newkpt: read input wf with ikpt,npw= 8 120, make ikpt,npw= 30 120
|
|
- newkpt: read input wf with ikpt,npw= 6 117, make ikpt,npw= 31 117
|
|
- newkpt: read input wf with ikpt,npw= 3 122, make ikpt,npw= 32 122
|
|
- newkpt: read input wf with ikpt,npw= 3 122, make ikpt,npw= 33 122
|
|
- newkpt: read input wf with ikpt,npw= 6 117, make ikpt,npw= 34 117
|
|
- newkpt: read input wf with ikpt,npw= 8 120, make ikpt,npw= 35 120
|
|
- newkpt: read input wf with ikpt,npw= 7 122, make ikpt,npw= 36 122
|
|
- newkpt: read input wf with ikpt,npw= 6 117, make ikpt,npw= 37 117
|
|
- newkpt: read input wf with ikpt,npw= 10 118, make ikpt,npw= 38 118
|
|
- newkpt: read input wf with ikpt,npw= 10 118, make ikpt,npw= 39 118
|
|
- newkpt: read input wf with ikpt,npw= 6 117, make ikpt,npw= 40 117
|
|
- newkpt: read input wf with ikpt,npw= 8 120, make ikpt,npw= 41 120
|
|
- newkpt: read input wf with ikpt,npw= 10 118, make ikpt,npw= 42 118
|
|
- newkpt: read input wf with ikpt,npw= 9 126, make ikpt,npw= 43 126
|
|
- newkpt: read input wf with ikpt,npw= 5 118, make ikpt,npw= 44 118
|
|
- newkpt: read input wf with ikpt,npw= 7 122, make ikpt,npw= 45 122
|
|
- newkpt: read input wf with ikpt,npw= 6 117, make ikpt,npw= 46 117
|
|
- newkpt: read input wf with ikpt,npw= 5 118, make ikpt,npw= 47 118
|
|
- newkpt: read input wf with ikpt,npw= 2 117, make ikpt,npw= 48 117
|
|
- newkpt: read input wf with ikpt,npw= 4 121, make ikpt,npw= 49 121
|
|
- newkpt: read input wf with ikpt,npw= 7 122, make ikpt,npw= 50 122
|
|
- newkpt: read input wf with ikpt,npw= 7 122, make ikpt,npw= 51 122
|
|
- newkpt: read input wf with ikpt,npw= 4 121, make ikpt,npw= 52 121
|
|
- newkpt: read input wf with ikpt,npw= 7 122, make ikpt,npw= 53 122
|
|
- newkpt: read input wf with ikpt,npw= 8 120, make ikpt,npw= 54 120
|
|
- newkpt: read input wf with ikpt,npw= 6 117, make ikpt,npw= 55 117
|
|
- newkpt: read input wf with ikpt,npw= 3 122, make ikpt,npw= 56 122
|
|
- newkpt: read input wf with ikpt,npw= 7 122, make ikpt,npw= 57 122
|
|
- newkpt: read input wf with ikpt,npw= 6 117, make ikpt,npw= 58 117
|
|
- newkpt: read input wf with ikpt,npw= 5 118, make ikpt,npw= 59 118
|
|
- newkpt: read input wf with ikpt,npw= 2 117, make ikpt,npw= 60 117
|
|
- newkpt: read input wf with ikpt,npw= 4 121, make ikpt,npw= 61 121
|
|
- newkpt: read input wf with ikpt,npw= 3 122, make ikpt,npw= 62 122
|
|
- newkpt: read input wf with ikpt,npw= 2 117, make ikpt,npw= 63 117
|
|
- newkpt: read input wf with ikpt,npw= 1 120, make ikpt,npw= 64 120
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t66o_DS2_EIG
|
|
Non-SCF case, kpt 1 ( 0.12500 0.12500 0.12500), residuals and eigenvalues=
|
|
5.63E-13 4.59E-13 8.11E-13 8.11E-13
|
|
-1.9620E-01 1.1032E-01 1.7328E-01 1.7328E-01
|
|
Non-SCF case, kpt 2 ( 0.37500 0.12500 0.12500), residuals and eigenvalues=
|
|
4.67E-13 3.88E-13 6.75E-13 7.77E-13
|
|
-1.6731E-01 5.5334E-02 1.0459E-01 1.5520E-01
|
|
Non-SCF case, kpt 3 ( -0.37500 0.12500 0.12500), residuals and eigenvalues=
|
|
3.16E-13 6.49E-13 4.63E-13 9.34E-13
|
|
-1.3602E-01 -9.4323E-03 1.1666E-01 1.3477E-01
|
|
Non-SCF case, kpt 4 ( -0.12500 0.12500 0.12500), residuals and eigenvalues=
|
|
5.10E-13 6.27E-13 2.55E-13 3.99E-13
|
|
-1.7896E-01 8.3080E-02 1.4231E-01 1.4776E-01
|
|
Non-SCF case, kpt 5 ( 0.12500 0.37500 0.12500), residuals and eigenvalues=
|
|
4.67E-13 3.88E-13 6.75E-13 7.77E-13
|
|
-1.6731E-01 5.5334E-02 1.0459E-01 1.5520E-01
|
|
Non-SCF case, kpt 6 ( 0.37500 0.37500 0.12500), residuals and eigenvalues=
|
|
4.47E-13 4.39E-13 5.90E-13 4.38E-13
|
|
-1.5895E-01 4.2386E-02 9.7494E-02 1.3302E-01
|
|
Non-SCF case, kpt 7 ( -0.37500 0.37500 0.12500), residuals and eigenvalues=
|
|
2.50E-13 3.73E-13 9.00E-13 5.39E-13
|
|
-1.2217E-01 7.0762E-03 7.1172E-02 9.1268E-02
|
|
Non-SCF case, kpt 8 ( -0.12500 0.37500 0.12500), residuals and eigenvalues=
|
|
3.65E-13 6.16E-13 9.02E-13 3.32E-13
|
|
-1.3992E-01 1.7955E-02 8.4305E-02 1.2613E-01
|
|
Non-SCF case, kpt 9 ( 0.12500 -0.37500 0.12500), residuals and eigenvalues=
|
|
3.16E-13 6.49E-13 4.63E-13 9.34E-13
|
|
-1.3602E-01 -9.4323E-03 1.1666E-01 1.3477E-01
|
|
Non-SCF case, kpt 10 ( 0.37500 -0.37500 0.12500), residuals and eigenvalues=
|
|
2.50E-13 3.73E-13 9.00E-13 5.39E-13
|
|
-1.2217E-01 7.0762E-03 7.1172E-02 9.1268E-02
|
|
Non-SCF case, kpt 11 ( -0.37500 -0.37500 0.12500), residuals and eigenvalues=
|
|
2.49E-13 5.68E-13 5.64E-13 4.60E-13
|
|
-1.2371E-01 -4.0512E-03 8.4267E-02 1.1643E-01
|
|
Non-SCF case, kpt 12 ( -0.12500 -0.37500 0.12500), residuals and eigenvalues=
|
|
3.65E-13 6.16E-13 9.02E-13 3.32E-13
|
|
-1.3992E-01 1.7955E-02 8.4305E-02 1.2613E-01
|
|
Non-SCF case, kpt 13 ( 0.12500 -0.12500 0.12500), residuals and eigenvalues=
|
|
5.10E-13 6.27E-13 2.55E-13 3.99E-13
|
|
-1.7896E-01 8.3080E-02 1.4231E-01 1.4776E-01
|
|
Non-SCF case, kpt 14 ( 0.37500 -0.12500 0.12500), residuals and eigenvalues=
|
|
3.65E-13 6.16E-13 9.02E-13 3.32E-13
|
|
-1.3992E-01 1.7955E-02 8.4305E-02 1.2613E-01
|
|
Non-SCF case, kpt 15 ( -0.37500 -0.12500 0.12500), residuals and eigenvalues=
|
|
3.65E-13 6.16E-13 9.02E-13 3.32E-13
|
|
-1.3992E-01 1.7955E-02 8.4305E-02 1.2613E-01
|
|
Non-SCF case, kpt 16 ( -0.12500 -0.12500 0.12500), residuals and eigenvalues=
|
|
5.10E-13 6.27E-13 2.55E-13 3.99E-13
|
|
-1.7896E-01 8.3080E-02 1.4231E-01 1.4776E-01
|
|
Non-SCF case, kpt 17 ( 0.12500 0.12500 0.37500), residuals and eigenvalues=
|
|
4.67E-13 3.88E-13 6.75E-13 7.77E-13
|
|
-1.6731E-01 5.5334E-02 1.0459E-01 1.5520E-01
|
|
Non-SCF case, kpt 18 ( 0.37500 0.12500 0.37500), residuals and eigenvalues=
|
|
4.47E-13 4.39E-13 5.90E-13 4.38E-13
|
|
-1.5895E-01 4.2386E-02 9.7494E-02 1.3302E-01
|
|
Non-SCF case, kpt 19 ( -0.37500 0.12500 0.37500), residuals and eigenvalues=
|
|
2.50E-13 3.73E-13 9.00E-13 5.39E-13
|
|
-1.2217E-01 7.0762E-03 7.1172E-02 9.1268E-02
|
|
Non-SCF case, kpt 20 ( -0.12500 0.12500 0.37500), residuals and eigenvalues=
|
|
3.65E-13 6.16E-13 9.02E-13 3.32E-13
|
|
-1.3992E-01 1.7955E-02 8.4305E-02 1.2613E-01
|
|
Non-SCF case, kpt 21 ( 0.12500 0.37500 0.37500), residuals and eigenvalues=
|
|
4.47E-13 4.39E-13 5.90E-13 4.38E-13
|
|
-1.5895E-01 4.2386E-02 9.7494E-02 1.3302E-01
|
|
Non-SCF case, kpt 22 ( 0.37500 0.37500 0.37500), residuals and eigenvalues=
|
|
4.74E-13 6.57E-13 3.42E-13 3.42E-13
|
|
-1.7183E-01 6.8780E-03 1.6192E-01 1.6192E-01
|
|
Non-SCF case, kpt 23 ( -0.37500 0.37500 0.37500), residuals and eigenvalues=
|
|
5.06E-13 5.38E-13 7.81E-13 4.31E-13
|
|
-1.4454E-01 1.0499E-02 7.4174E-02 1.3867E-01
|
|
Non-SCF case, kpt 24 ( -0.12500 0.37500 0.37500), residuals and eigenvalues=
|
|
2.49E-13 5.68E-13 5.64E-13 4.60E-13
|
|
-1.2371E-01 -4.0512E-03 8.4267E-02 1.1643E-01
|
|
Non-SCF case, kpt 25 ( 0.12500 -0.37500 0.37500), residuals and eigenvalues=
|
|
2.50E-13 3.73E-13 9.00E-13 5.39E-13
|
|
-1.2217E-01 7.0762E-03 7.1172E-02 9.1268E-02
|
|
Non-SCF case, kpt 26 ( 0.37500 -0.37500 0.37500), residuals and eigenvalues=
|
|
5.06E-13 5.38E-13 7.81E-13 4.31E-13
|
|
-1.4454E-01 1.0499E-02 7.4174E-02 1.3867E-01
|
|
Non-SCF case, kpt 27 ( -0.37500 -0.37500 0.37500), residuals and eigenvalues=
|
|
5.06E-13 5.38E-13 7.81E-13 4.31E-13
|
|
-1.4454E-01 1.0499E-02 7.4174E-02 1.3867E-01
|
|
Non-SCF case, kpt 28 ( -0.12500 -0.37500 0.37500), residuals and eigenvalues=
|
|
2.50E-13 3.73E-13 9.00E-13 5.39E-13
|
|
-1.2217E-01 7.0762E-03 7.1172E-02 9.1268E-02
|
|
Non-SCF case, kpt 29 ( 0.12500 -0.12500 0.37500), residuals and eigenvalues=
|
|
3.65E-13 6.16E-13 9.02E-13 3.32E-13
|
|
-1.3992E-01 1.7955E-02 8.4305E-02 1.2613E-01
|
|
Non-SCF case, kpt 30 ( 0.37500 -0.12500 0.37500), residuals and eigenvalues=
|
|
2.49E-13 5.68E-13 5.64E-13 4.60E-13
|
|
-1.2371E-01 -4.0512E-03 8.4267E-02 1.1643E-01
|
|
Non-SCF case, kpt 31 ( -0.37500 -0.12500 0.37500), residuals and eigenvalues=
|
|
2.50E-13 3.73E-13 9.00E-13 5.39E-13
|
|
-1.2217E-01 7.0762E-03 7.1172E-02 9.1268E-02
|
|
Non-SCF case, kpt 32 ( -0.12500 -0.12500 0.37500), residuals and eigenvalues=
|
|
3.16E-13 6.49E-13 4.63E-13 9.34E-13
|
|
-1.3602E-01 -9.4323E-03 1.1666E-01 1.3477E-01
|
|
Non-SCF case, kpt 33 ( 0.12500 0.12500 -0.37500), residuals and eigenvalues=
|
|
3.16E-13 6.49E-13 4.63E-13 9.34E-13
|
|
-1.3602E-01 -9.4323E-03 1.1666E-01 1.3477E-01
|
|
Non-SCF case, kpt 34 ( 0.37500 0.12500 -0.37500), residuals and eigenvalues=
|
|
2.50E-13 3.73E-13 9.00E-13 5.39E-13
|
|
-1.2217E-01 7.0762E-03 7.1172E-02 9.1268E-02
|
|
Non-SCF case, kpt 35 ( -0.37500 0.12500 -0.37500), residuals and eigenvalues=
|
|
2.49E-13 5.68E-13 5.64E-13 4.60E-13
|
|
-1.2371E-01 -4.0512E-03 8.4267E-02 1.1643E-01
|
|
Non-SCF case, kpt 36 ( -0.12500 0.12500 -0.37500), residuals and eigenvalues=
|
|
3.65E-13 6.16E-13 9.02E-13 3.32E-13
|
|
-1.3992E-01 1.7955E-02 8.4305E-02 1.2613E-01
|
|
Non-SCF case, kpt 37 ( 0.12500 0.37500 -0.37500), residuals and eigenvalues=
|
|
2.50E-13 3.73E-13 9.00E-13 5.39E-13
|
|
-1.2217E-01 7.0762E-03 7.1172E-02 9.1268E-02
|
|
Non-SCF case, kpt 38 ( 0.37500 0.37500 -0.37500), residuals and eigenvalues=
|
|
5.06E-13 5.38E-13 7.81E-13 4.31E-13
|
|
-1.4454E-01 1.0499E-02 7.4174E-02 1.3867E-01
|
|
Non-SCF case, kpt 39 ( -0.37500 0.37500 -0.37500), residuals and eigenvalues=
|
|
5.06E-13 5.38E-13 7.81E-13 4.31E-13
|
|
-1.4454E-01 1.0499E-02 7.4174E-02 1.3867E-01
|
|
Non-SCF case, kpt 40 ( -0.12500 0.37500 -0.37500), residuals and eigenvalues=
|
|
2.50E-13 3.73E-13 9.00E-13 5.39E-13
|
|
-1.2217E-01 7.0762E-03 7.1172E-02 9.1268E-02
|
|
Non-SCF case, kpt 41 ( 0.12500 -0.37500 -0.37500), residuals and eigenvalues=
|
|
2.49E-13 5.68E-13 5.64E-13 4.60E-13
|
|
-1.2371E-01 -4.0512E-03 8.4267E-02 1.1643E-01
|
|
Non-SCF case, kpt 42 ( 0.37500 -0.37500 -0.37500), residuals and eigenvalues=
|
|
5.06E-13 5.38E-13 7.81E-13 4.31E-13
|
|
-1.4454E-01 1.0499E-02 7.4174E-02 1.3867E-01
|
|
Non-SCF case, kpt 43 ( -0.37500 -0.37500 -0.37500), residuals and eigenvalues=
|
|
4.74E-13 6.57E-13 3.42E-13 3.42E-13
|
|
-1.7183E-01 6.8780E-03 1.6192E-01 1.6192E-01
|
|
Non-SCF case, kpt 44 ( -0.12500 -0.37500 -0.37500), residuals and eigenvalues=
|
|
4.47E-13 4.39E-13 5.90E-13 4.38E-13
|
|
-1.5895E-01 4.2386E-02 9.7494E-02 1.3302E-01
|
|
Non-SCF case, kpt 45 ( 0.12500 -0.12500 -0.37500), residuals and eigenvalues=
|
|
3.65E-13 6.16E-13 9.02E-13 3.32E-13
|
|
-1.3992E-01 1.7955E-02 8.4305E-02 1.2613E-01
|
|
Non-SCF case, kpt 46 ( 0.37500 -0.12500 -0.37500), residuals and eigenvalues=
|
|
2.50E-13 3.73E-13 9.00E-13 5.39E-13
|
|
-1.2217E-01 7.0762E-03 7.1172E-02 9.1268E-02
|
|
Non-SCF case, kpt 47 ( -0.37500 -0.12500 -0.37500), residuals and eigenvalues=
|
|
4.47E-13 4.39E-13 5.90E-13 4.38E-13
|
|
-1.5895E-01 4.2386E-02 9.7494E-02 1.3302E-01
|
|
Non-SCF case, kpt 48 ( -0.12500 -0.12500 -0.37500), residuals and eigenvalues=
|
|
4.67E-13 3.88E-13 6.75E-13 7.77E-13
|
|
-1.6731E-01 5.5334E-02 1.0459E-01 1.5520E-01
|
|
Non-SCF case, kpt 49 ( 0.12500 0.12500 -0.12500), residuals and eigenvalues=
|
|
5.10E-13 6.27E-13 2.55E-13 3.99E-13
|
|
-1.7896E-01 8.3080E-02 1.4231E-01 1.4776E-01
|
|
Non-SCF case, kpt 50 ( 0.37500 0.12500 -0.12500), residuals and eigenvalues=
|
|
3.65E-13 6.16E-13 9.02E-13 3.32E-13
|
|
-1.3992E-01 1.7955E-02 8.4305E-02 1.2613E-01
|
|
Non-SCF case, kpt 51 ( -0.37500 0.12500 -0.12500), residuals and eigenvalues=
|
|
3.65E-13 6.16E-13 9.02E-13 3.32E-13
|
|
-1.3992E-01 1.7955E-02 8.4305E-02 1.2613E-01
|
|
Non-SCF case, kpt 52 ( -0.12500 0.12500 -0.12500), residuals and eigenvalues=
|
|
5.10E-13 6.27E-13 2.55E-13 3.99E-13
|
|
-1.7896E-01 8.3080E-02 1.4231E-01 1.4776E-01
|
|
Non-SCF case, kpt 53 ( 0.12500 0.37500 -0.12500), residuals and eigenvalues=
|
|
3.65E-13 6.16E-13 9.02E-13 3.32E-13
|
|
-1.3992E-01 1.7955E-02 8.4305E-02 1.2613E-01
|
|
Non-SCF case, kpt 54 ( 0.37500 0.37500 -0.12500), residuals and eigenvalues=
|
|
2.49E-13 5.68E-13 5.64E-13 4.60E-13
|
|
-1.2371E-01 -4.0512E-03 8.4267E-02 1.1643E-01
|
|
Non-SCF case, kpt 55 ( -0.37500 0.37500 -0.12500), residuals and eigenvalues=
|
|
2.50E-13 3.73E-13 9.00E-13 5.39E-13
|
|
-1.2217E-01 7.0762E-03 7.1172E-02 9.1268E-02
|
|
Non-SCF case, kpt 56 ( -0.12500 0.37500 -0.12500), residuals and eigenvalues=
|
|
3.16E-13 6.49E-13 4.63E-13 9.34E-13
|
|
-1.3602E-01 -9.4323E-03 1.1666E-01 1.3477E-01
|
|
Non-SCF case, kpt 57 ( 0.12500 -0.37500 -0.12500), residuals and eigenvalues=
|
|
3.65E-13 6.16E-13 9.02E-13 3.32E-13
|
|
-1.3992E-01 1.7955E-02 8.4305E-02 1.2613E-01
|
|
Non-SCF case, kpt 58 ( 0.37500 -0.37500 -0.12500), residuals and eigenvalues=
|
|
2.50E-13 3.73E-13 9.00E-13 5.39E-13
|
|
-1.2217E-01 7.0762E-03 7.1172E-02 9.1268E-02
|
|
Non-SCF case, kpt 59 ( -0.37500 -0.37500 -0.12500), residuals and eigenvalues=
|
|
4.47E-13 4.39E-13 5.90E-13 4.38E-13
|
|
-1.5895E-01 4.2386E-02 9.7494E-02 1.3302E-01
|
|
Non-SCF case, kpt 60 ( -0.12500 -0.37500 -0.12500), residuals and eigenvalues=
|
|
4.67E-13 3.88E-13 6.75E-13 7.77E-13
|
|
-1.6731E-01 5.5334E-02 1.0459E-01 1.5520E-01
|
|
Non-SCF case, kpt 61 ( 0.12500 -0.12500 -0.12500), residuals and eigenvalues=
|
|
5.10E-13 6.27E-13 2.55E-13 3.99E-13
|
|
-1.7896E-01 8.3080E-02 1.4231E-01 1.4776E-01
|
|
Non-SCF case, kpt 62 ( 0.37500 -0.12500 -0.12500), residuals and eigenvalues=
|
|
3.16E-13 6.49E-13 4.63E-13 9.34E-13
|
|
-1.3602E-01 -9.4323E-03 1.1666E-01 1.3477E-01
|
|
Non-SCF case, kpt 63 ( -0.37500 -0.12500 -0.12500), residuals and eigenvalues=
|
|
4.67E-13 3.88E-13 6.75E-13 7.77E-13
|
|
-1.6731E-01 5.5334E-02 1.0459E-01 1.5520E-01
|
|
Non-SCF case, kpt 64 ( -0.12500 -0.12500 -0.12500), residuals and eigenvalues=
|
|
5.63E-13 4.59E-13 8.11E-13 8.11E-13
|
|
-1.9620E-01 1.1032E-01 1.7328E-01 1.7328E-01
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 2, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.5150000, 5.6650000, 5.6650000, ]
|
|
- [ 5.6650000, 0.5150000, 5.6650000, ]
|
|
- [ 5.6650000, 5.6650000, 0.5150000, ]
|
|
lattice_lengths: [ 8.02806, 8.02806, 8.02806, ]
|
|
lattice_angles: [ 53.951, 53.951, 53.951, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 3.1415901E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.342E-13, diffor: 0.000E+00, }
|
|
etotal : -8.63148733E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.73278318E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
|
|
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, P]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 0.80281014
|
|
2 2.00000 2.62543476
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 52.769E-14; max= 93.416E-14
|
|
0.1250 0.1250 0.1250 1 8.11108E-13 kpt; spin; max resid(k); each band:
|
|
5.63E-13 4.59E-13 8.11E-13 8.11E-13
|
|
0.3750 0.1250 0.1250 1 7.76968E-13 kpt; spin; max resid(k); each band:
|
|
4.67E-13 3.88E-13 6.75E-13 7.77E-13
|
|
-0.3750 0.1250 0.1250 1 9.34161E-13 kpt; spin; max resid(k); each band:
|
|
3.16E-13 6.49E-13 4.63E-13 9.34E-13
|
|
-0.1250 0.1250 0.1250 1 6.27149E-13 kpt; spin; max resid(k); each band:
|
|
5.10E-13 6.27E-13 2.55E-13 3.99E-13
|
|
0.1250 0.3750 0.1250 1 7.76968E-13 kpt; spin; max resid(k); each band:
|
|
4.67E-13 3.88E-13 6.75E-13 7.77E-13
|
|
0.3750 0.3750 0.1250 1 5.89927E-13 kpt; spin; max resid(k); each band:
|
|
4.47E-13 4.39E-13 5.90E-13 4.38E-13
|
|
-0.3750 0.3750 0.1250 1 9.00201E-13 kpt; spin; max resid(k); each band:
|
|
2.50E-13 3.73E-13 9.00E-13 5.39E-13
|
|
-0.1250 0.3750 0.1250 1 9.01650E-13 kpt; spin; max resid(k); each band:
|
|
3.65E-13 6.16E-13 9.02E-13 3.32E-13
|
|
0.1250 -0.3750 0.1250 1 9.34161E-13 kpt; spin; max resid(k); each band:
|
|
3.16E-13 6.49E-13 4.63E-13 9.34E-13
|
|
0.3750 -0.3750 0.1250 1 9.00200E-13 kpt; spin; max resid(k); each band:
|
|
2.50E-13 3.73E-13 9.00E-13 5.39E-13
|
|
-0.3750 -0.3750 0.1250 1 5.68051E-13 kpt; spin; max resid(k); each band:
|
|
2.49E-13 5.68E-13 5.64E-13 4.60E-13
|
|
-0.1250 -0.3750 0.1250 1 9.01649E-13 kpt; spin; max resid(k); each band:
|
|
3.65E-13 6.16E-13 9.02E-13 3.32E-13
|
|
0.1250 -0.1250 0.1250 1 6.27148E-13 kpt; spin; max resid(k); each band:
|
|
5.10E-13 6.27E-13 2.55E-13 3.99E-13
|
|
0.3750 -0.1250 0.1250 1 9.01650E-13 kpt; spin; max resid(k); each band:
|
|
3.65E-13 6.16E-13 9.02E-13 3.32E-13
|
|
-0.3750 -0.1250 0.1250 1 9.01650E-13 kpt; spin; max resid(k); each band:
|
|
3.65E-13 6.16E-13 9.02E-13 3.32E-13
|
|
-0.1250 -0.1250 0.1250 1 6.27148E-13 kpt; spin; max resid(k); each band:
|
|
5.10E-13 6.27E-13 2.55E-13 3.99E-13
|
|
0.1250 0.1250 0.3750 1 7.76969E-13 kpt; spin; max resid(k); each band:
|
|
4.67E-13 3.88E-13 6.75E-13 7.77E-13
|
|
0.3750 0.1250 0.3750 1 5.89926E-13 kpt; spin; max resid(k); each band:
|
|
4.47E-13 4.39E-13 5.90E-13 4.38E-13
|
|
-0.3750 0.1250 0.3750 1 9.00201E-13 kpt; spin; max resid(k); each band:
|
|
2.50E-13 3.73E-13 9.00E-13 5.39E-13
|
|
-0.1250 0.1250 0.3750 1 9.01650E-13 kpt; spin; max resid(k); each band:
|
|
3.65E-13 6.16E-13 9.02E-13 3.32E-13
|
|
0.1250 0.3750 0.3750 1 5.89925E-13 kpt; spin; max resid(k); each band:
|
|
4.47E-13 4.39E-13 5.90E-13 4.38E-13
|
|
0.3750 0.3750 0.3750 1 6.56974E-13 kpt; spin; max resid(k); each band:
|
|
4.74E-13 6.57E-13 3.42E-13 3.42E-13
|
|
-0.3750 0.3750 0.3750 1 7.81389E-13 kpt; spin; max resid(k); each band:
|
|
5.06E-13 5.38E-13 7.81E-13 4.31E-13
|
|
-0.1250 0.3750 0.3750 1 5.68049E-13 kpt; spin; max resid(k); each band:
|
|
2.49E-13 5.68E-13 5.64E-13 4.60E-13
|
|
0.1250 -0.3750 0.3750 1 9.00202E-13 kpt; spin; max resid(k); each band:
|
|
2.50E-13 3.73E-13 9.00E-13 5.39E-13
|
|
0.3750 -0.3750 0.3750 1 7.81390E-13 kpt; spin; max resid(k); each band:
|
|
5.06E-13 5.38E-13 7.81E-13 4.31E-13
|
|
-0.3750 -0.3750 0.3750 1 7.81391E-13 kpt; spin; max resid(k); each band:
|
|
5.06E-13 5.38E-13 7.81E-13 4.31E-13
|
|
-0.1250 -0.3750 0.3750 1 9.00201E-13 kpt; spin; max resid(k); each band:
|
|
2.50E-13 3.73E-13 9.00E-13 5.39E-13
|
|
0.1250 -0.1250 0.3750 1 9.01650E-13 kpt; spin; max resid(k); each band:
|
|
3.65E-13 6.16E-13 9.02E-13 3.32E-13
|
|
0.3750 -0.1250 0.3750 1 5.68050E-13 kpt; spin; max resid(k); each band:
|
|
2.49E-13 5.68E-13 5.64E-13 4.60E-13
|
|
-0.3750 -0.1250 0.3750 1 9.00200E-13 kpt; spin; max resid(k); each band:
|
|
2.50E-13 3.73E-13 9.00E-13 5.39E-13
|
|
-0.1250 -0.1250 0.3750 1 9.34161E-13 kpt; spin; max resid(k); each band:
|
|
3.16E-13 6.49E-13 4.63E-13 9.34E-13
|
|
0.1250 0.1250 -0.3750 1 9.34161E-13 kpt; spin; max resid(k); each band:
|
|
3.16E-13 6.49E-13 4.63E-13 9.34E-13
|
|
0.3750 0.1250 -0.3750 1 9.00200E-13 kpt; spin; max resid(k); each band:
|
|
2.50E-13 3.73E-13 9.00E-13 5.39E-13
|
|
-0.3750 0.1250 -0.3750 1 5.68050E-13 kpt; spin; max resid(k); each band:
|
|
2.49E-13 5.68E-13 5.64E-13 4.60E-13
|
|
-0.1250 0.1250 -0.3750 1 9.01650E-13 kpt; spin; max resid(k); each band:
|
|
3.65E-13 6.16E-13 9.02E-13 3.32E-13
|
|
0.1250 0.3750 -0.3750 1 9.00201E-13 kpt; spin; max resid(k); each band:
|
|
2.50E-13 3.73E-13 9.00E-13 5.39E-13
|
|
0.3750 0.3750 -0.3750 1 7.81391E-13 kpt; spin; max resid(k); each band:
|
|
5.06E-13 5.38E-13 7.81E-13 4.31E-13
|
|
-0.3750 0.3750 -0.3750 1 7.81390E-13 kpt; spin; max resid(k); each band:
|
|
5.06E-13 5.38E-13 7.81E-13 4.31E-13
|
|
-0.1250 0.3750 -0.3750 1 9.00202E-13 kpt; spin; max resid(k); each band:
|
|
2.50E-13 3.73E-13 9.00E-13 5.39E-13
|
|
0.1250 -0.3750 -0.3750 1 5.68049E-13 kpt; spin; max resid(k); each band:
|
|
2.49E-13 5.68E-13 5.64E-13 4.60E-13
|
|
0.3750 -0.3750 -0.3750 1 7.81389E-13 kpt; spin; max resid(k); each band:
|
|
5.06E-13 5.38E-13 7.81E-13 4.31E-13
|
|
-0.3750 -0.3750 -0.3750 1 6.56974E-13 kpt; spin; max resid(k); each band:
|
|
4.74E-13 6.57E-13 3.42E-13 3.42E-13
|
|
-0.1250 -0.3750 -0.3750 1 5.89925E-13 kpt; spin; max resid(k); each band:
|
|
4.47E-13 4.39E-13 5.90E-13 4.38E-13
|
|
0.1250 -0.1250 -0.3750 1 9.01650E-13 kpt; spin; max resid(k); each band:
|
|
3.65E-13 6.16E-13 9.02E-13 3.32E-13
|
|
0.3750 -0.1250 -0.3750 1 9.00201E-13 kpt; spin; max resid(k); each band:
|
|
2.50E-13 3.73E-13 9.00E-13 5.39E-13
|
|
-0.3750 -0.1250 -0.3750 1 5.89926E-13 kpt; spin; max resid(k); each band:
|
|
4.47E-13 4.39E-13 5.90E-13 4.38E-13
|
|
-0.1250 -0.1250 -0.3750 1 7.76969E-13 kpt; spin; max resid(k); each band:
|
|
4.67E-13 3.88E-13 6.75E-13 7.77E-13
|
|
0.1250 0.1250 -0.1250 1 6.27148E-13 kpt; spin; max resid(k); each band:
|
|
5.10E-13 6.27E-13 2.55E-13 3.99E-13
|
|
0.3750 0.1250 -0.1250 1 9.01650E-13 kpt; spin; max resid(k); each band:
|
|
3.65E-13 6.16E-13 9.02E-13 3.32E-13
|
|
-0.3750 0.1250 -0.1250 1 9.01650E-13 kpt; spin; max resid(k); each band:
|
|
3.65E-13 6.16E-13 9.02E-13 3.32E-13
|
|
-0.1250 0.1250 -0.1250 1 6.27148E-13 kpt; spin; max resid(k); each band:
|
|
5.10E-13 6.27E-13 2.55E-13 3.99E-13
|
|
0.1250 0.3750 -0.1250 1 9.01649E-13 kpt; spin; max resid(k); each band:
|
|
3.65E-13 6.16E-13 9.02E-13 3.32E-13
|
|
0.3750 0.3750 -0.1250 1 5.68051E-13 kpt; spin; max resid(k); each band:
|
|
2.49E-13 5.68E-13 5.64E-13 4.60E-13
|
|
-0.3750 0.3750 -0.1250 1 9.00200E-13 kpt; spin; max resid(k); each band:
|
|
2.50E-13 3.73E-13 9.00E-13 5.39E-13
|
|
-0.1250 0.3750 -0.1250 1 9.34161E-13 kpt; spin; max resid(k); each band:
|
|
3.16E-13 6.49E-13 4.63E-13 9.34E-13
|
|
0.1250 -0.3750 -0.1250 1 9.01650E-13 kpt; spin; max resid(k); each band:
|
|
3.65E-13 6.16E-13 9.02E-13 3.32E-13
|
|
0.3750 -0.3750 -0.1250 1 9.00201E-13 kpt; spin; max resid(k); each band:
|
|
2.50E-13 3.73E-13 9.00E-13 5.39E-13
|
|
-0.3750 -0.3750 -0.1250 1 5.89927E-13 kpt; spin; max resid(k); each band:
|
|
4.47E-13 4.39E-13 5.90E-13 4.38E-13
|
|
-0.1250 -0.3750 -0.1250 1 7.76968E-13 kpt; spin; max resid(k); each band:
|
|
4.67E-13 3.88E-13 6.75E-13 7.77E-13
|
|
0.1250 -0.1250 -0.1250 1 6.27149E-13 kpt; spin; max resid(k); each band:
|
|
5.10E-13 6.27E-13 2.55E-13 3.99E-13
|
|
0.3750 -0.1250 -0.1250 1 9.34161E-13 kpt; spin; max resid(k); each band:
|
|
3.16E-13 6.49E-13 4.63E-13 9.34E-13
|
|
-0.3750 -0.1250 -0.1250 1 7.76968E-13 kpt; spin; max resid(k); each band:
|
|
4.67E-13 3.88E-13 6.75E-13 7.77E-13
|
|
-0.1250 -0.1250 -0.1250 1 8.11108E-13 kpt; spin; max resid(k); each band:
|
|
5.63E-13 4.59E-13 8.11E-13 8.11E-13
|
|
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 1.56702600893714 1.56702600893714 1.56702600893714
|
|
length scales= 10.300000000000 10.300000000000 10.300000000000 bohr
|
|
= 5.450525248477 5.450525248477 5.450525248477 angstroms
|
|
prteigrs : about to open file t66o_DS2_EIG
|
|
Eigenvalues (hartree) for nkpt= 64 k points:
|
|
kpt# 1, nband= 4, wtk= 0.01563, kpt= 0.1250 0.1250 0.1250 (reduced coord)
|
|
-0.19620 0.11032 0.17328 0.17328
|
|
kpt# 2, nband= 4, wtk= 0.01563, kpt= 0.3750 0.1250 0.1250 (reduced coord)
|
|
-0.16731 0.05533 0.10459 0.15520
|
|
kpt# 3, nband= 4, wtk= 0.01563, kpt= -0.3750 0.1250 0.1250 (reduced coord)
|
|
-0.13602 -0.00943 0.11666 0.13477
|
|
kpt# 4, nband= 4, wtk= 0.01563, kpt= -0.1250 0.1250 0.1250 (reduced coord)
|
|
-0.17896 0.08308 0.14231 0.14776
|
|
kpt# 5, nband= 4, wtk= 0.01563, kpt= 0.1250 0.3750 0.1250 (reduced coord)
|
|
-0.16731 0.05533 0.10459 0.15520
|
|
kpt# 6, nband= 4, wtk= 0.01563, kpt= 0.3750 0.3750 0.1250 (reduced coord)
|
|
-0.15895 0.04239 0.09749 0.13302
|
|
kpt# 7, nband= 4, wtk= 0.01563, kpt= -0.3750 0.3750 0.1250 (reduced coord)
|
|
-0.12217 0.00708 0.07117 0.09127
|
|
kpt# 8, nband= 4, wtk= 0.01563, kpt= -0.1250 0.3750 0.1250 (reduced coord)
|
|
-0.13992 0.01796 0.08431 0.12613
|
|
kpt# 9, nband= 4, wtk= 0.01563, kpt= 0.1250 -0.3750 0.1250 (reduced coord)
|
|
-0.13602 -0.00943 0.11666 0.13477
|
|
kpt# 10, nband= 4, wtk= 0.01563, kpt= 0.3750 -0.3750 0.1250 (reduced coord)
|
|
-0.12217 0.00708 0.07117 0.09127
|
|
kpt# 11, nband= 4, wtk= 0.01563, kpt= -0.3750 -0.3750 0.1250 (reduced coord)
|
|
-0.12371 -0.00405 0.08427 0.11643
|
|
kpt# 12, nband= 4, wtk= 0.01563, kpt= -0.1250 -0.3750 0.1250 (reduced coord)
|
|
-0.13992 0.01796 0.08431 0.12613
|
|
kpt# 13, nband= 4, wtk= 0.01563, kpt= 0.1250 -0.1250 0.1250 (reduced coord)
|
|
-0.17896 0.08308 0.14231 0.14776
|
|
kpt# 14, nband= 4, wtk= 0.01563, kpt= 0.3750 -0.1250 0.1250 (reduced coord)
|
|
-0.13992 0.01796 0.08431 0.12613
|
|
kpt# 15, nband= 4, wtk= 0.01563, kpt= -0.3750 -0.1250 0.1250 (reduced coord)
|
|
-0.13992 0.01796 0.08431 0.12613
|
|
kpt# 16, nband= 4, wtk= 0.01563, kpt= -0.1250 -0.1250 0.1250 (reduced coord)
|
|
-0.17896 0.08308 0.14231 0.14776
|
|
kpt# 17, nband= 4, wtk= 0.01563, kpt= 0.1250 0.1250 0.3750 (reduced coord)
|
|
-0.16731 0.05533 0.10459 0.15520
|
|
kpt# 18, nband= 4, wtk= 0.01563, kpt= 0.3750 0.1250 0.3750 (reduced coord)
|
|
-0.15895 0.04239 0.09749 0.13302
|
|
kpt# 19, nband= 4, wtk= 0.01563, kpt= -0.3750 0.1250 0.3750 (reduced coord)
|
|
-0.12217 0.00708 0.07117 0.09127
|
|
kpt# 20, nband= 4, wtk= 0.01563, kpt= -0.1250 0.1250 0.3750 (reduced coord)
|
|
-0.13992 0.01796 0.08431 0.12613
|
|
kpt# 21, nband= 4, wtk= 0.01563, kpt= 0.1250 0.3750 0.3750 (reduced coord)
|
|
-0.15895 0.04239 0.09749 0.13302
|
|
kpt# 22, nband= 4, wtk= 0.01563, kpt= 0.3750 0.3750 0.3750 (reduced coord)
|
|
-0.17183 0.00688 0.16192 0.16192
|
|
kpt# 23, nband= 4, wtk= 0.01563, kpt= -0.3750 0.3750 0.3750 (reduced coord)
|
|
-0.14454 0.01050 0.07417 0.13867
|
|
kpt# 24, nband= 4, wtk= 0.01563, kpt= -0.1250 0.3750 0.3750 (reduced coord)
|
|
-0.12371 -0.00405 0.08427 0.11643
|
|
kpt# 25, nband= 4, wtk= 0.01563, kpt= 0.1250 -0.3750 0.3750 (reduced coord)
|
|
-0.12217 0.00708 0.07117 0.09127
|
|
kpt# 26, nband= 4, wtk= 0.01563, kpt= 0.3750 -0.3750 0.3750 (reduced coord)
|
|
-0.14454 0.01050 0.07417 0.13867
|
|
kpt# 27, nband= 4, wtk= 0.01563, kpt= -0.3750 -0.3750 0.3750 (reduced coord)
|
|
-0.14454 0.01050 0.07417 0.13867
|
|
kpt# 28, nband= 4, wtk= 0.01563, kpt= -0.1250 -0.3750 0.3750 (reduced coord)
|
|
-0.12217 0.00708 0.07117 0.09127
|
|
kpt# 29, nband= 4, wtk= 0.01563, kpt= 0.1250 -0.1250 0.3750 (reduced coord)
|
|
-0.13992 0.01796 0.08431 0.12613
|
|
kpt# 30, nband= 4, wtk= 0.01563, kpt= 0.3750 -0.1250 0.3750 (reduced coord)
|
|
-0.12371 -0.00405 0.08427 0.11643
|
|
kpt# 31, nband= 4, wtk= 0.01563, kpt= -0.3750 -0.1250 0.3750 (reduced coord)
|
|
-0.12217 0.00708 0.07117 0.09127
|
|
kpt# 32, nband= 4, wtk= 0.01563, kpt= -0.1250 -0.1250 0.3750 (reduced coord)
|
|
-0.13602 -0.00943 0.11666 0.13477
|
|
kpt# 33, nband= 4, wtk= 0.01563, kpt= 0.1250 0.1250 -0.3750 (reduced coord)
|
|
-0.13602 -0.00943 0.11666 0.13477
|
|
kpt# 34, nband= 4, wtk= 0.01563, kpt= 0.3750 0.1250 -0.3750 (reduced coord)
|
|
-0.12217 0.00708 0.07117 0.09127
|
|
kpt# 35, nband= 4, wtk= 0.01563, kpt= -0.3750 0.1250 -0.3750 (reduced coord)
|
|
-0.12371 -0.00405 0.08427 0.11643
|
|
kpt# 36, nband= 4, wtk= 0.01563, kpt= -0.1250 0.1250 -0.3750 (reduced coord)
|
|
-0.13992 0.01796 0.08431 0.12613
|
|
kpt# 37, nband= 4, wtk= 0.01563, kpt= 0.1250 0.3750 -0.3750 (reduced coord)
|
|
-0.12217 0.00708 0.07117 0.09127
|
|
kpt# 38, nband= 4, wtk= 0.01563, kpt= 0.3750 0.3750 -0.3750 (reduced coord)
|
|
-0.14454 0.01050 0.07417 0.13867
|
|
kpt# 39, nband= 4, wtk= 0.01563, kpt= -0.3750 0.3750 -0.3750 (reduced coord)
|
|
-0.14454 0.01050 0.07417 0.13867
|
|
kpt# 40, nband= 4, wtk= 0.01563, kpt= -0.1250 0.3750 -0.3750 (reduced coord)
|
|
-0.12217 0.00708 0.07117 0.09127
|
|
kpt# 41, nband= 4, wtk= 0.01563, kpt= 0.1250 -0.3750 -0.3750 (reduced coord)
|
|
-0.12371 -0.00405 0.08427 0.11643
|
|
kpt# 42, nband= 4, wtk= 0.01563, kpt= 0.3750 -0.3750 -0.3750 (reduced coord)
|
|
-0.14454 0.01050 0.07417 0.13867
|
|
kpt# 43, nband= 4, wtk= 0.01563, kpt= -0.3750 -0.3750 -0.3750 (reduced coord)
|
|
-0.17183 0.00688 0.16192 0.16192
|
|
kpt# 44, nband= 4, wtk= 0.01563, kpt= -0.1250 -0.3750 -0.3750 (reduced coord)
|
|
-0.15895 0.04239 0.09749 0.13302
|
|
kpt# 45, nband= 4, wtk= 0.01563, kpt= 0.1250 -0.1250 -0.3750 (reduced coord)
|
|
-0.13992 0.01796 0.08431 0.12613
|
|
kpt# 46, nband= 4, wtk= 0.01563, kpt= 0.3750 -0.1250 -0.3750 (reduced coord)
|
|
-0.12217 0.00708 0.07117 0.09127
|
|
kpt# 47, nband= 4, wtk= 0.01563, kpt= -0.3750 -0.1250 -0.3750 (reduced coord)
|
|
-0.15895 0.04239 0.09749 0.13302
|
|
kpt# 48, nband= 4, wtk= 0.01563, kpt= -0.1250 -0.1250 -0.3750 (reduced coord)
|
|
-0.16731 0.05533 0.10459 0.15520
|
|
kpt# 49, nband= 4, wtk= 0.01563, kpt= 0.1250 0.1250 -0.1250 (reduced coord)
|
|
-0.17896 0.08308 0.14231 0.14776
|
|
kpt# 50, nband= 4, wtk= 0.01563, kpt= 0.3750 0.1250 -0.1250 (reduced coord)
|
|
-0.13992 0.01796 0.08431 0.12613
|
|
kpt# 51, nband= 4, wtk= 0.01563, kpt= -0.3750 0.1250 -0.1250 (reduced coord)
|
|
-0.13992 0.01796 0.08431 0.12613
|
|
kpt# 52, nband= 4, wtk= 0.01563, kpt= -0.1250 0.1250 -0.1250 (reduced coord)
|
|
-0.17896 0.08308 0.14231 0.14776
|
|
kpt# 53, nband= 4, wtk= 0.01563, kpt= 0.1250 0.3750 -0.1250 (reduced coord)
|
|
-0.13992 0.01796 0.08431 0.12613
|
|
kpt# 54, nband= 4, wtk= 0.01563, kpt= 0.3750 0.3750 -0.1250 (reduced coord)
|
|
-0.12371 -0.00405 0.08427 0.11643
|
|
kpt# 55, nband= 4, wtk= 0.01563, kpt= -0.3750 0.3750 -0.1250 (reduced coord)
|
|
-0.12217 0.00708 0.07117 0.09127
|
|
kpt# 56, nband= 4, wtk= 0.01563, kpt= -0.1250 0.3750 -0.1250 (reduced coord)
|
|
-0.13602 -0.00943 0.11666 0.13477
|
|
kpt# 57, nband= 4, wtk= 0.01563, kpt= 0.1250 -0.3750 -0.1250 (reduced coord)
|
|
-0.13992 0.01796 0.08431 0.12613
|
|
kpt# 58, nband= 4, wtk= 0.01563, kpt= 0.3750 -0.3750 -0.1250 (reduced coord)
|
|
-0.12217 0.00708 0.07117 0.09127
|
|
kpt# 59, nband= 4, wtk= 0.01563, kpt= -0.3750 -0.3750 -0.1250 (reduced coord)
|
|
-0.15895 0.04239 0.09749 0.13302
|
|
kpt# 60, nband= 4, wtk= 0.01563, kpt= -0.1250 -0.3750 -0.1250 (reduced coord)
|
|
-0.16731 0.05533 0.10459 0.15520
|
|
kpt# 61, nband= 4, wtk= 0.01563, kpt= 0.1250 -0.1250 -0.1250 (reduced coord)
|
|
-0.17896 0.08308 0.14231 0.14776
|
|
kpt# 62, nband= 4, wtk= 0.01563, kpt= 0.3750 -0.1250 -0.1250 (reduced coord)
|
|
-0.13602 -0.00943 0.11666 0.13477
|
|
kpt# 63, nband= 4, wtk= 0.01563, kpt= -0.3750 -0.1250 -0.1250 (reduced coord)
|
|
-0.16731 0.05533 0.10459 0.15520
|
|
kpt# 64, nband= 4, wtk= 0.01563, kpt= -0.1250 -0.1250 -0.1250 (reduced coord)
|
|
-0.19620 0.11032 0.17328 0.17328
|
|
Total charge density [el/Bohr^3]
|
|
) Maximum= 1.0586E-01 at reduced coord. 0.1250 0.1875 0.5000
|
|
)Next maximum= 1.0586E-01 at reduced coord. 0.1875 0.1250 0.5000
|
|
) Minimum= 2.2878E-03 at reduced coord. 0.7500 0.7500 0.7500
|
|
)Next minimum= 2.2979E-03 at reduced coord. 0.8125 0.7500 0.7500
|
|
Integrated= 8.0000E+00
|
|
|
|
================================================================================
|
|
== DATASET 3 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 3, }
|
|
dimensions: {natom: 2, nkpt: 64, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 126, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
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 : 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: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.5150000 5.6650000 5.6650000 G(1)= -0.1013086 0.0928662 0.0928662
|
|
R(2)= 5.6650000 0.5150000 5.6650000 G(2)= 0.0928662 -0.1013086 0.0928662
|
|
R(3)= 5.6650000 5.6650000 0.5150000 G(3)= 0.0928662 0.0928662 -0.1013086
|
|
Unit cell volume ucvol= 3.1415901E+02 bohr^3
|
|
Angles (23,13,12)= 5.39509682E+01 5.39509682E+01 5.39509682E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.21697
|
|
|
|
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= 4.914964 Hartrees makes boxcut=2
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t66o_DS2_WFK
|
|
P newkpt: treating 4 bands with npw= 120 for ikpt= 1 by node 0
|
|
P newkpt: treating 4 bands with npw= 117 for ikpt= 2 by node 0
|
|
P newkpt: treating 4 bands with npw= 122 for ikpt= 3 by node 0
|
|
P newkpt: treating 4 bands with npw= 121 for ikpt= 4 by node 0
|
|
P newkpt: treating 4 bands with npw= 117 for ikpt= 5 by node 0
|
|
P newkpt: treating 4 bands with npw= 118 for ikpt= 6 by node 0
|
|
P newkpt: treating 4 bands with npw= 117 for ikpt= 7 by node 0
|
|
P newkpt: treating 4 bands with npw= 122 for ikpt= 8 by node 0
|
|
P newkpt: treating 4 bands with npw= 122 for ikpt= 9 by node 0
|
|
P newkpt: treating 4 bands with npw= 117 for ikpt= 10 by node 0
|
|
P newkpt: treating 4 bands with npw= 120 for ikpt= 11 by node 0
|
|
P newkpt: treating 4 bands with npw= 122 for ikpt= 12 by node 0
|
|
P newkpt: treating 4 bands with npw= 121 for ikpt= 13 by node 0
|
|
P newkpt: treating 4 bands with npw= 122 for ikpt= 14 by node 0
|
|
P newkpt: treating 4 bands with npw= 122 for ikpt= 15 by node 0
|
|
P newkpt: treating 4 bands with npw= 121 for ikpt= 16 by node 0
|
|
P newkpt: treating 4 bands with npw= 117 for ikpt= 17 by node 0
|
|
P newkpt: treating 4 bands with npw= 118 for ikpt= 18 by node 0
|
|
P newkpt: treating 4 bands with npw= 117 for ikpt= 19 by node 0
|
|
P newkpt: treating 4 bands with npw= 122 for ikpt= 20 by node 0
|
|
P newkpt: treating 4 bands with npw= 118 for ikpt= 21 by node 0
|
|
P newkpt: treating 4 bands with npw= 126 for ikpt= 22 by node 0
|
|
P newkpt: treating 4 bands with npw= 118 for ikpt= 23 by node 0
|
|
P newkpt: treating 4 bands with npw= 120 for ikpt= 24 by node 0
|
|
P newkpt: treating 4 bands with npw= 117 for ikpt= 25 by node 0
|
|
P newkpt: treating 4 bands with npw= 118 for ikpt= 26 by node 0
|
|
P newkpt: treating 4 bands with npw= 118 for ikpt= 27 by node 0
|
|
P newkpt: treating 4 bands with npw= 117 for ikpt= 28 by node 0
|
|
P newkpt: treating 4 bands with npw= 122 for ikpt= 29 by node 0
|
|
P newkpt: treating 4 bands with npw= 120 for ikpt= 30 by node 0
|
|
P newkpt: treating 4 bands with npw= 117 for ikpt= 31 by node 0
|
|
P newkpt: treating 4 bands with npw= 122 for ikpt= 32 by node 0
|
|
P newkpt: treating 4 bands with npw= 122 for ikpt= 33 by node 0
|
|
P newkpt: treating 4 bands with npw= 117 for ikpt= 34 by node 0
|
|
P newkpt: treating 4 bands with npw= 120 for ikpt= 35 by node 0
|
|
P newkpt: treating 4 bands with npw= 122 for ikpt= 36 by node 0
|
|
P newkpt: treating 4 bands with npw= 117 for ikpt= 37 by node 0
|
|
P newkpt: treating 4 bands with npw= 118 for ikpt= 38 by node 0
|
|
P newkpt: treating 4 bands with npw= 118 for ikpt= 39 by node 0
|
|
P newkpt: treating 4 bands with npw= 117 for ikpt= 40 by node 0
|
|
P newkpt: treating 4 bands with npw= 120 for ikpt= 41 by node 0
|
|
P newkpt: treating 4 bands with npw= 118 for ikpt= 42 by node 0
|
|
P newkpt: treating 4 bands with npw= 126 for ikpt= 43 by node 0
|
|
P newkpt: treating 4 bands with npw= 118 for ikpt= 44 by node 0
|
|
P newkpt: treating 4 bands with npw= 122 for ikpt= 45 by node 0
|
|
P newkpt: treating 4 bands with npw= 117 for ikpt= 46 by node 0
|
|
P newkpt: treating 4 bands with npw= 118 for ikpt= 47 by node 0
|
|
P newkpt: treating 4 bands with npw= 117 for ikpt= 48 by node 0
|
|
P newkpt: treating 4 bands with npw= 121 for ikpt= 49 by node 0
|
|
P newkpt: treating 4 bands with npw= 122 for ikpt= 50 by node 0
|
|
P newkpt: treating 4 bands with npw= 122 for ikpt= 51 by node 0
|
|
P newkpt: treating 4 bands with npw= 121 for ikpt= 52 by node 0
|
|
P newkpt: treating 4 bands with npw= 122 for ikpt= 53 by node 0
|
|
P newkpt: treating 4 bands with npw= 120 for ikpt= 54 by node 0
|
|
P newkpt: treating 4 bands with npw= 117 for ikpt= 55 by node 0
|
|
P newkpt: treating 4 bands with npw= 122 for ikpt= 56 by node 0
|
|
P newkpt: treating 4 bands with npw= 122 for ikpt= 57 by node 0
|
|
P newkpt: treating 4 bands with npw= 117 for ikpt= 58 by node 0
|
|
P newkpt: treating 4 bands with npw= 118 for ikpt= 59 by node 0
|
|
P newkpt: treating 4 bands with npw= 117 for ikpt= 60 by node 0
|
|
P newkpt: treating 4 bands with npw= 121 for ikpt= 61 by node 0
|
|
P newkpt: treating 4 bands with npw= 122 for ikpt= 62 by node 0
|
|
P newkpt: treating 4 bands with npw= 117 for ikpt= 63 by node 0
|
|
P newkpt: treating 4 bands with npw= 120 for ikpt= 64 by node 0
|
|
initberry: for direction 1, nkstr = 4, nstr = 16
|
|
initberry: for direction 2, nkstr = 4, nstr = 16
|
|
initberry: for direction 3, nkstr = 4, nstr = 16
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t66o_DS3_EIG
|
|
Non-SCF case, kpt 1 ( 0.12500 0.12500 0.12500), residuals and eigenvalues=
|
|
5.62E-13 4.58E-13 8.11E-13 8.11E-13
|
|
-1.9620E-01 1.1032E-01 1.7328E-01 1.7328E-01
|
|
Non-SCF case, kpt 2 ( 0.37500 0.12500 0.12500), residuals and eigenvalues=
|
|
4.66E-13 3.88E-13 6.74E-13 7.77E-13
|
|
-1.6731E-01 5.5334E-02 1.0459E-01 1.5520E-01
|
|
Non-SCF case, kpt 3 ( -0.37500 0.12500 0.12500), residuals and eigenvalues=
|
|
3.16E-13 6.48E-13 4.62E-13 9.34E-13
|
|
-1.3602E-01 -9.4323E-03 1.1666E-01 1.3477E-01
|
|
Non-SCF case, kpt 4 ( -0.12500 0.12500 0.12500), residuals and eigenvalues=
|
|
5.10E-13 6.27E-13 2.55E-13 3.99E-13
|
|
-1.7896E-01 8.3080E-02 1.4231E-01 1.4776E-01
|
|
Non-SCF case, kpt 5 ( 0.12500 0.37500 0.12500), residuals and eigenvalues=
|
|
4.66E-13 3.88E-13 6.74E-13 7.77E-13
|
|
-1.6731E-01 5.5334E-02 1.0459E-01 1.5520E-01
|
|
Non-SCF case, kpt 6 ( 0.37500 0.37500 0.12500), residuals and eigenvalues=
|
|
4.47E-13 4.39E-13 5.89E-13 4.38E-13
|
|
-1.5895E-01 4.2386E-02 9.7494E-02 1.3302E-01
|
|
Non-SCF case, kpt 7 ( -0.37500 0.37500 0.12500), residuals and eigenvalues=
|
|
2.50E-13 3.73E-13 8.99E-13 5.39E-13
|
|
-1.2217E-01 7.0762E-03 7.1172E-02 9.1268E-02
|
|
Non-SCF case, kpt 8 ( -0.12500 0.37500 0.12500), residuals and eigenvalues=
|
|
3.64E-13 6.15E-13 9.01E-13 3.31E-13
|
|
-1.3992E-01 1.7955E-02 8.4305E-02 1.2613E-01
|
|
Non-SCF case, kpt 9 ( 0.12500 -0.37500 0.12500), residuals and eigenvalues=
|
|
3.16E-13 6.48E-13 4.62E-13 9.34E-13
|
|
-1.3602E-01 -9.4323E-03 1.1666E-01 1.3477E-01
|
|
Non-SCF case, kpt 10 ( 0.37500 -0.37500 0.12500), residuals and eigenvalues=
|
|
2.50E-13 3.73E-13 8.99E-13 5.39E-13
|
|
-1.2217E-01 7.0762E-03 7.1172E-02 9.1268E-02
|
|
Non-SCF case, kpt 11 ( -0.37500 -0.37500 0.12500), residuals and eigenvalues=
|
|
2.48E-13 5.68E-13 5.64E-13 4.60E-13
|
|
-1.2371E-01 -4.0512E-03 8.4267E-02 1.1643E-01
|
|
Non-SCF case, kpt 12 ( -0.12500 -0.37500 0.12500), residuals and eigenvalues=
|
|
3.64E-13 6.15E-13 9.01E-13 3.31E-13
|
|
-1.3992E-01 1.7955E-02 8.4305E-02 1.2613E-01
|
|
Non-SCF case, kpt 13 ( 0.12500 -0.12500 0.12500), residuals and eigenvalues=
|
|
5.10E-13 6.27E-13 2.55E-13 3.99E-13
|
|
-1.7896E-01 8.3080E-02 1.4231E-01 1.4776E-01
|
|
Non-SCF case, kpt 14 ( 0.37500 -0.12500 0.12500), residuals and eigenvalues=
|
|
3.64E-13 6.15E-13 9.01E-13 3.31E-13
|
|
-1.3992E-01 1.7955E-02 8.4305E-02 1.2613E-01
|
|
Non-SCF case, kpt 15 ( -0.37500 -0.12500 0.12500), residuals and eigenvalues=
|
|
3.64E-13 6.15E-13 9.01E-13 3.31E-13
|
|
-1.3992E-01 1.7955E-02 8.4305E-02 1.2613E-01
|
|
Non-SCF case, kpt 16 ( -0.12500 -0.12500 0.12500), residuals and eigenvalues=
|
|
5.10E-13 6.27E-13 2.55E-13 3.99E-13
|
|
-1.7896E-01 8.3080E-02 1.4231E-01 1.4776E-01
|
|
Non-SCF case, kpt 17 ( 0.12500 0.12500 0.37500), residuals and eigenvalues=
|
|
4.66E-13 3.88E-13 6.74E-13 7.77E-13
|
|
-1.6731E-01 5.5334E-02 1.0459E-01 1.5520E-01
|
|
Non-SCF case, kpt 18 ( 0.37500 0.12500 0.37500), residuals and eigenvalues=
|
|
4.47E-13 4.39E-13 5.89E-13 4.38E-13
|
|
-1.5895E-01 4.2386E-02 9.7494E-02 1.3302E-01
|
|
Non-SCF case, kpt 19 ( -0.37500 0.12500 0.37500), residuals and eigenvalues=
|
|
2.50E-13 3.73E-13 8.99E-13 5.39E-13
|
|
-1.2217E-01 7.0762E-03 7.1172E-02 9.1268E-02
|
|
Non-SCF case, kpt 20 ( -0.12500 0.12500 0.37500), residuals and eigenvalues=
|
|
3.64E-13 6.15E-13 9.01E-13 3.31E-13
|
|
-1.3992E-01 1.7955E-02 8.4305E-02 1.2613E-01
|
|
Non-SCF case, kpt 21 ( 0.12500 0.37500 0.37500), residuals and eigenvalues=
|
|
4.47E-13 4.39E-13 5.89E-13 4.38E-13
|
|
-1.5895E-01 4.2386E-02 9.7494E-02 1.3302E-01
|
|
Non-SCF case, kpt 22 ( 0.37500 0.37500 0.37500), residuals and eigenvalues=
|
|
4.73E-13 6.56E-13 3.42E-13 3.42E-13
|
|
-1.7183E-01 6.8780E-03 1.6192E-01 1.6192E-01
|
|
Non-SCF case, kpt 23 ( -0.37500 0.37500 0.37500), residuals and eigenvalues=
|
|
5.05E-13 5.37E-13 7.81E-13 4.31E-13
|
|
-1.4454E-01 1.0499E-02 7.4174E-02 1.3867E-01
|
|
Non-SCF case, kpt 24 ( -0.12500 0.37500 0.37500), residuals and eigenvalues=
|
|
2.48E-13 5.68E-13 5.64E-13 4.60E-13
|
|
-1.2371E-01 -4.0512E-03 8.4267E-02 1.1643E-01
|
|
Non-SCF case, kpt 25 ( 0.12500 -0.37500 0.37500), residuals and eigenvalues=
|
|
2.50E-13 3.73E-13 8.99E-13 5.39E-13
|
|
-1.2217E-01 7.0762E-03 7.1172E-02 9.1268E-02
|
|
Non-SCF case, kpt 26 ( 0.37500 -0.37500 0.37500), residuals and eigenvalues=
|
|
5.05E-13 5.37E-13 7.81E-13 4.31E-13
|
|
-1.4454E-01 1.0499E-02 7.4174E-02 1.3867E-01
|
|
Non-SCF case, kpt 27 ( -0.37500 -0.37500 0.37500), residuals and eigenvalues=
|
|
5.05E-13 5.37E-13 7.81E-13 4.31E-13
|
|
-1.4454E-01 1.0499E-02 7.4174E-02 1.3867E-01
|
|
Non-SCF case, kpt 28 ( -0.12500 -0.37500 0.37500), residuals and eigenvalues=
|
|
2.50E-13 3.73E-13 8.99E-13 5.39E-13
|
|
-1.2217E-01 7.0762E-03 7.1172E-02 9.1268E-02
|
|
Non-SCF case, kpt 29 ( 0.12500 -0.12500 0.37500), residuals and eigenvalues=
|
|
3.64E-13 6.15E-13 9.01E-13 3.31E-13
|
|
-1.3992E-01 1.7955E-02 8.4305E-02 1.2613E-01
|
|
Non-SCF case, kpt 30 ( 0.37500 -0.12500 0.37500), residuals and eigenvalues=
|
|
2.48E-13 5.68E-13 5.64E-13 4.60E-13
|
|
-1.2371E-01 -4.0512E-03 8.4267E-02 1.1643E-01
|
|
Non-SCF case, kpt 31 ( -0.37500 -0.12500 0.37500), residuals and eigenvalues=
|
|
2.50E-13 3.73E-13 8.99E-13 5.39E-13
|
|
-1.2217E-01 7.0762E-03 7.1172E-02 9.1268E-02
|
|
Non-SCF case, kpt 32 ( -0.12500 -0.12500 0.37500), residuals and eigenvalues=
|
|
3.16E-13 6.48E-13 4.62E-13 9.34E-13
|
|
-1.3602E-01 -9.4323E-03 1.1666E-01 1.3477E-01
|
|
Non-SCF case, kpt 33 ( 0.12500 0.12500 -0.37500), residuals and eigenvalues=
|
|
3.16E-13 6.48E-13 4.62E-13 9.34E-13
|
|
-1.3602E-01 -9.4323E-03 1.1666E-01 1.3477E-01
|
|
Non-SCF case, kpt 34 ( 0.37500 0.12500 -0.37500), residuals and eigenvalues=
|
|
2.50E-13 3.73E-13 8.99E-13 5.39E-13
|
|
-1.2217E-01 7.0762E-03 7.1172E-02 9.1268E-02
|
|
Non-SCF case, kpt 35 ( -0.37500 0.12500 -0.37500), residuals and eigenvalues=
|
|
2.48E-13 5.68E-13 5.64E-13 4.60E-13
|
|
-1.2371E-01 -4.0512E-03 8.4267E-02 1.1643E-01
|
|
Non-SCF case, kpt 36 ( -0.12500 0.12500 -0.37500), residuals and eigenvalues=
|
|
3.64E-13 6.15E-13 9.01E-13 3.31E-13
|
|
-1.3992E-01 1.7955E-02 8.4305E-02 1.2613E-01
|
|
Non-SCF case, kpt 37 ( 0.12500 0.37500 -0.37500), residuals and eigenvalues=
|
|
2.50E-13 3.73E-13 8.99E-13 5.39E-13
|
|
-1.2217E-01 7.0762E-03 7.1172E-02 9.1268E-02
|
|
Non-SCF case, kpt 38 ( 0.37500 0.37500 -0.37500), residuals and eigenvalues=
|
|
5.05E-13 5.37E-13 7.81E-13 4.31E-13
|
|
-1.4454E-01 1.0499E-02 7.4174E-02 1.3867E-01
|
|
Non-SCF case, kpt 39 ( -0.37500 0.37500 -0.37500), residuals and eigenvalues=
|
|
5.05E-13 5.37E-13 7.81E-13 4.31E-13
|
|
-1.4454E-01 1.0499E-02 7.4174E-02 1.3867E-01
|
|
Non-SCF case, kpt 40 ( -0.12500 0.37500 -0.37500), residuals and eigenvalues=
|
|
2.50E-13 3.73E-13 8.99E-13 5.39E-13
|
|
-1.2217E-01 7.0762E-03 7.1172E-02 9.1268E-02
|
|
Non-SCF case, kpt 41 ( 0.12500 -0.37500 -0.37500), residuals and eigenvalues=
|
|
2.48E-13 5.68E-13 5.64E-13 4.60E-13
|
|
-1.2371E-01 -4.0512E-03 8.4267E-02 1.1643E-01
|
|
Non-SCF case, kpt 42 ( 0.37500 -0.37500 -0.37500), residuals and eigenvalues=
|
|
5.05E-13 5.37E-13 7.81E-13 4.31E-13
|
|
-1.4454E-01 1.0499E-02 7.4174E-02 1.3867E-01
|
|
Non-SCF case, kpt 43 ( -0.37500 -0.37500 -0.37500), residuals and eigenvalues=
|
|
4.73E-13 6.56E-13 3.42E-13 3.42E-13
|
|
-1.7183E-01 6.8780E-03 1.6192E-01 1.6192E-01
|
|
Non-SCF case, kpt 44 ( -0.12500 -0.37500 -0.37500), residuals and eigenvalues=
|
|
4.47E-13 4.39E-13 5.89E-13 4.38E-13
|
|
-1.5895E-01 4.2386E-02 9.7494E-02 1.3302E-01
|
|
Non-SCF case, kpt 45 ( 0.12500 -0.12500 -0.37500), residuals and eigenvalues=
|
|
3.64E-13 6.15E-13 9.01E-13 3.31E-13
|
|
-1.3992E-01 1.7955E-02 8.4305E-02 1.2613E-01
|
|
Non-SCF case, kpt 46 ( 0.37500 -0.12500 -0.37500), residuals and eigenvalues=
|
|
2.50E-13 3.73E-13 8.99E-13 5.39E-13
|
|
-1.2217E-01 7.0762E-03 7.1172E-02 9.1268E-02
|
|
Non-SCF case, kpt 47 ( -0.37500 -0.12500 -0.37500), residuals and eigenvalues=
|
|
4.47E-13 4.39E-13 5.89E-13 4.38E-13
|
|
-1.5895E-01 4.2386E-02 9.7494E-02 1.3302E-01
|
|
Non-SCF case, kpt 48 ( -0.12500 -0.12500 -0.37500), residuals and eigenvalues=
|
|
4.66E-13 3.88E-13 6.74E-13 7.77E-13
|
|
-1.6731E-01 5.5334E-02 1.0459E-01 1.5520E-01
|
|
Non-SCF case, kpt 49 ( 0.12500 0.12500 -0.12500), residuals and eigenvalues=
|
|
5.10E-13 6.27E-13 2.55E-13 3.99E-13
|
|
-1.7896E-01 8.3080E-02 1.4231E-01 1.4776E-01
|
|
Non-SCF case, kpt 50 ( 0.37500 0.12500 -0.12500), residuals and eigenvalues=
|
|
3.64E-13 6.15E-13 9.01E-13 3.31E-13
|
|
-1.3992E-01 1.7955E-02 8.4305E-02 1.2613E-01
|
|
Non-SCF case, kpt 51 ( -0.37500 0.12500 -0.12500), residuals and eigenvalues=
|
|
3.64E-13 6.15E-13 9.01E-13 3.31E-13
|
|
-1.3992E-01 1.7955E-02 8.4305E-02 1.2613E-01
|
|
Non-SCF case, kpt 52 ( -0.12500 0.12500 -0.12500), residuals and eigenvalues=
|
|
5.10E-13 6.27E-13 2.55E-13 3.99E-13
|
|
-1.7896E-01 8.3080E-02 1.4231E-01 1.4776E-01
|
|
Non-SCF case, kpt 53 ( 0.12500 0.37500 -0.12500), residuals and eigenvalues=
|
|
3.64E-13 6.15E-13 9.01E-13 3.31E-13
|
|
-1.3992E-01 1.7955E-02 8.4305E-02 1.2613E-01
|
|
Non-SCF case, kpt 54 ( 0.37500 0.37500 -0.12500), residuals and eigenvalues=
|
|
2.48E-13 5.68E-13 5.64E-13 4.60E-13
|
|
-1.2371E-01 -4.0512E-03 8.4267E-02 1.1643E-01
|
|
Non-SCF case, kpt 55 ( -0.37500 0.37500 -0.12500), residuals and eigenvalues=
|
|
2.50E-13 3.73E-13 8.99E-13 5.39E-13
|
|
-1.2217E-01 7.0762E-03 7.1172E-02 9.1268E-02
|
|
Non-SCF case, kpt 56 ( -0.12500 0.37500 -0.12500), residuals and eigenvalues=
|
|
3.16E-13 6.48E-13 4.62E-13 9.34E-13
|
|
-1.3602E-01 -9.4323E-03 1.1666E-01 1.3477E-01
|
|
Non-SCF case, kpt 57 ( 0.12500 -0.37500 -0.12500), residuals and eigenvalues=
|
|
3.64E-13 6.15E-13 9.01E-13 3.31E-13
|
|
-1.3992E-01 1.7955E-02 8.4305E-02 1.2613E-01
|
|
Non-SCF case, kpt 58 ( 0.37500 -0.37500 -0.12500), residuals and eigenvalues=
|
|
2.50E-13 3.73E-13 8.99E-13 5.39E-13
|
|
-1.2217E-01 7.0762E-03 7.1172E-02 9.1268E-02
|
|
Non-SCF case, kpt 59 ( -0.37500 -0.37500 -0.12500), residuals and eigenvalues=
|
|
4.47E-13 4.39E-13 5.89E-13 4.38E-13
|
|
-1.5895E-01 4.2386E-02 9.7494E-02 1.3302E-01
|
|
Non-SCF case, kpt 60 ( -0.12500 -0.37500 -0.12500), residuals and eigenvalues=
|
|
4.66E-13 3.88E-13 6.74E-13 7.77E-13
|
|
-1.6731E-01 5.5334E-02 1.0459E-01 1.5520E-01
|
|
Non-SCF case, kpt 61 ( 0.12500 -0.12500 -0.12500), residuals and eigenvalues=
|
|
5.10E-13 6.27E-13 2.55E-13 3.99E-13
|
|
-1.7896E-01 8.3080E-02 1.4231E-01 1.4776E-01
|
|
Non-SCF case, kpt 62 ( 0.37500 -0.12500 -0.12500), residuals and eigenvalues=
|
|
3.16E-13 6.48E-13 4.62E-13 9.34E-13
|
|
-1.3602E-01 -9.4323E-03 1.1666E-01 1.3477E-01
|
|
Non-SCF case, kpt 63 ( -0.37500 -0.12500 -0.12500), residuals and eigenvalues=
|
|
4.66E-13 3.88E-13 6.74E-13 7.77E-13
|
|
-1.6731E-01 5.5334E-02 1.0459E-01 1.5520E-01
|
|
Non-SCF case, kpt 64 ( -0.12500 -0.12500 -0.12500), residuals and eigenvalues=
|
|
5.62E-13 4.58E-13 8.11E-13 8.11E-13
|
|
-1.9620E-01 1.1032E-01 1.7328E-01 1.7328E-01
|
|
|
|
|
|
Computing the polarization (Berry phase) for reciprocal vector:
|
|
0.25000 0.00000 0.00000 (in reduced coordinates)
|
|
-0.02533 0.02322 0.02322 (in cartesian coordinates - atomic units)
|
|
Number of strings: 16
|
|
Number of k points in string: 4
|
|
|
|
Computing the ddk (Berry phase) for reciprocal vector:
|
|
0.25000 0.00000 0.00000 (in reduced coordinates)
|
|
-0.02533 0.02322 0.02322 (in cartesian coordinates - atomic units)
|
|
Mean square residual over all n,k,spin= 00.000E+00; max= 00.000E+00
|
|
0.1250 0.1250 0.1250 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
0.3750 0.1250 0.1250 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
-0.3750 0.1250 0.1250 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
-0.1250 0.1250 0.1250 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
0.1250 0.3750 0.1250 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
0.3750 0.3750 0.1250 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
-0.3750 0.3750 0.1250 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
-0.1250 0.3750 0.1250 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
0.1250 -0.3750 0.1250 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
0.3750 -0.3750 0.1250 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
-0.3750 -0.3750 0.1250 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
-0.1250 -0.3750 0.1250 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
0.1250 -0.1250 0.1250 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
0.3750 -0.1250 0.1250 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
-0.3750 -0.1250 0.1250 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
-0.1250 -0.1250 0.1250 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
0.1250 0.1250 0.3750 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
0.3750 0.1250 0.3750 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
-0.3750 0.1250 0.3750 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
-0.1250 0.1250 0.3750 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
0.1250 0.3750 0.3750 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
0.3750 0.3750 0.3750 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
-0.3750 0.3750 0.3750 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
-0.1250 0.3750 0.3750 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
0.1250 -0.3750 0.3750 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
0.3750 -0.3750 0.3750 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
-0.3750 -0.3750 0.3750 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
-0.1250 -0.3750 0.3750 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
0.1250 -0.1250 0.3750 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
0.3750 -0.1250 0.3750 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
-0.3750 -0.1250 0.3750 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
-0.1250 -0.1250 0.3750 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
0.1250 0.1250 -0.3750 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
0.3750 0.1250 -0.3750 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
-0.3750 0.1250 -0.3750 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
-0.1250 0.1250 -0.3750 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
0.1250 0.3750 -0.3750 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
0.3750 0.3750 -0.3750 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
-0.3750 0.3750 -0.3750 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
-0.1250 0.3750 -0.3750 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
0.1250 -0.3750 -0.3750 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
0.3750 -0.3750 -0.3750 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
-0.3750 -0.3750 -0.3750 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
-0.1250 -0.3750 -0.3750 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
0.1250 -0.1250 -0.3750 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
0.3750 -0.1250 -0.3750 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
-0.3750 -0.1250 -0.3750 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
-0.1250 -0.1250 -0.3750 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
0.1250 0.1250 -0.1250 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
0.3750 0.1250 -0.1250 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
-0.3750 0.1250 -0.1250 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
-0.1250 0.1250 -0.1250 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
0.1250 0.3750 -0.1250 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
0.3750 0.3750 -0.1250 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
-0.3750 0.3750 -0.1250 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
-0.1250 0.3750 -0.1250 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
0.1250 -0.3750 -0.1250 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
0.3750 -0.3750 -0.1250 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
-0.3750 -0.3750 -0.1250 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
-0.1250 -0.3750 -0.1250 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
0.1250 -0.1250 -0.1250 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
0.3750 -0.1250 -0.1250 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
-0.3750 -0.1250 -0.1250 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
-0.1250 -0.1250 -0.1250 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
|
|
Computing the polarization (Berry phase) for reciprocal vector:
|
|
0.00000 0.25000 0.00000 (in reduced coordinates)
|
|
0.02322 -0.02533 0.02322 (in cartesian coordinates - atomic units)
|
|
Number of strings: 16
|
|
Number of k points in string: 4
|
|
|
|
Computing the ddk (Berry phase) for reciprocal vector:
|
|
0.00000 0.25000 0.00000 (in reduced coordinates)
|
|
0.02322 -0.02533 0.02322 (in cartesian coordinates - atomic units)
|
|
Mean square residual over all n,k,spin= 00.000E+00; max= 00.000E+00
|
|
0.1250 0.1250 0.1250 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
0.3750 0.1250 0.1250 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
-0.3750 0.1250 0.1250 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
-0.1250 0.1250 0.1250 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
0.1250 0.3750 0.1250 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
0.3750 0.3750 0.1250 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
-0.3750 0.3750 0.1250 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
-0.1250 0.3750 0.1250 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
0.1250 -0.3750 0.1250 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
0.3750 -0.3750 0.1250 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
-0.3750 -0.3750 0.1250 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
-0.1250 -0.3750 0.1250 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
0.1250 -0.1250 0.1250 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
0.3750 -0.1250 0.1250 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
-0.3750 -0.1250 0.1250 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
-0.1250 -0.1250 0.1250 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
0.1250 0.1250 0.3750 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
0.3750 0.1250 0.3750 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
-0.3750 0.1250 0.3750 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
-0.1250 0.1250 0.3750 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
0.1250 0.3750 0.3750 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
0.3750 0.3750 0.3750 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
-0.3750 0.3750 0.3750 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
-0.1250 0.3750 0.3750 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
0.1250 -0.3750 0.3750 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
0.3750 -0.3750 0.3750 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
-0.3750 -0.3750 0.3750 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
-0.1250 -0.3750 0.3750 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
0.1250 -0.1250 0.3750 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
0.3750 -0.1250 0.3750 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
-0.3750 -0.1250 0.3750 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
-0.1250 -0.1250 0.3750 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
0.1250 0.1250 -0.3750 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
0.3750 0.1250 -0.3750 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
-0.3750 0.1250 -0.3750 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
-0.1250 0.1250 -0.3750 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
0.1250 0.3750 -0.3750 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
0.3750 0.3750 -0.3750 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
-0.3750 0.3750 -0.3750 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
-0.1250 0.3750 -0.3750 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
0.1250 -0.3750 -0.3750 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
0.3750 -0.3750 -0.3750 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
-0.3750 -0.3750 -0.3750 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
-0.1250 -0.3750 -0.3750 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
0.1250 -0.1250 -0.3750 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
0.3750 -0.1250 -0.3750 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
-0.3750 -0.1250 -0.3750 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
-0.1250 -0.1250 -0.3750 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
0.1250 0.1250 -0.1250 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
0.3750 0.1250 -0.1250 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
-0.3750 0.1250 -0.1250 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
-0.1250 0.1250 -0.1250 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
0.1250 0.3750 -0.1250 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
0.3750 0.3750 -0.1250 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
-0.3750 0.3750 -0.1250 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
-0.1250 0.3750 -0.1250 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
0.1250 -0.3750 -0.1250 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
0.3750 -0.3750 -0.1250 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
-0.3750 -0.3750 -0.1250 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
-0.1250 -0.3750 -0.1250 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
0.1250 -0.1250 -0.1250 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
0.3750 -0.1250 -0.1250 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
-0.3750 -0.1250 -0.1250 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
-0.1250 -0.1250 -0.1250 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
|
|
Computing the polarization (Berry phase) for reciprocal vector:
|
|
0.00000 0.00000 0.25000 (in reduced coordinates)
|
|
0.02322 0.02322 -0.02533 (in cartesian coordinates - atomic units)
|
|
Number of strings: 16
|
|
Number of k points in string: 4
|
|
|
|
Computing the ddk (Berry phase) for reciprocal vector:
|
|
0.00000 0.00000 0.25000 (in reduced coordinates)
|
|
0.02322 0.02322 -0.02533 (in cartesian coordinates - atomic units)
|
|
Mean square residual over all n,k,spin= 00.000E+00; max= 00.000E+00
|
|
0.1250 0.1250 0.1250 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
0.3750 0.1250 0.1250 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
-0.3750 0.1250 0.1250 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
-0.1250 0.1250 0.1250 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
0.1250 0.3750 0.1250 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
0.3750 0.3750 0.1250 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
-0.3750 0.3750 0.1250 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
-0.1250 0.3750 0.1250 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
0.1250 -0.3750 0.1250 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
0.3750 -0.3750 0.1250 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
-0.3750 -0.3750 0.1250 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
-0.1250 -0.3750 0.1250 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
0.1250 -0.1250 0.1250 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
0.3750 -0.1250 0.1250 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
-0.3750 -0.1250 0.1250 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
-0.1250 -0.1250 0.1250 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
0.1250 0.1250 0.3750 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
0.3750 0.1250 0.3750 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
-0.3750 0.1250 0.3750 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
-0.1250 0.1250 0.3750 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
0.1250 0.3750 0.3750 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
0.3750 0.3750 0.3750 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
-0.3750 0.3750 0.3750 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
-0.1250 0.3750 0.3750 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
0.1250 -0.3750 0.3750 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
0.3750 -0.3750 0.3750 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
-0.3750 -0.3750 0.3750 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
-0.1250 -0.3750 0.3750 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
0.1250 -0.1250 0.3750 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
0.3750 -0.1250 0.3750 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
-0.3750 -0.1250 0.3750 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
-0.1250 -0.1250 0.3750 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
0.1250 0.1250 -0.3750 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
0.3750 0.1250 -0.3750 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
-0.3750 0.1250 -0.3750 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
-0.1250 0.1250 -0.3750 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
0.1250 0.3750 -0.3750 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
0.3750 0.3750 -0.3750 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
-0.3750 0.3750 -0.3750 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
-0.1250 0.3750 -0.3750 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
0.1250 -0.3750 -0.3750 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
0.3750 -0.3750 -0.3750 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
-0.3750 -0.3750 -0.3750 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
-0.1250 -0.3750 -0.3750 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
0.1250 -0.1250 -0.3750 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
0.3750 -0.1250 -0.3750 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
-0.3750 -0.1250 -0.3750 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
-0.1250 -0.1250 -0.3750 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
0.1250 0.1250 -0.1250 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
0.3750 0.1250 -0.1250 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
-0.3750 0.1250 -0.1250 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
-0.1250 0.1250 -0.1250 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
0.1250 0.3750 -0.1250 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
0.3750 0.3750 -0.1250 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
-0.3750 0.3750 -0.1250 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
-0.1250 0.3750 -0.1250 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
0.1250 -0.3750 -0.1250 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
0.3750 -0.3750 -0.1250 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
-0.3750 -0.3750 -0.1250 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
-0.1250 -0.3750 -0.1250 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
0.1250 -0.1250 -0.1250 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
0.3750 -0.1250 -0.1250 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
-0.3750 -0.1250 -0.1250 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
-0.1250 -0.1250 -0.1250 1 0.00000E+00 kpt; spin; max resid(k); each band:
|
|
0.00E+00 0.00E+00 0.00E+00 0.00E+00
|
|
|
|
Polarization in cartesian coordinates (a.u.):
|
|
(the sum of the electronic and ionic Berry phase has been folded into [-1, 1])
|
|
Electronic berry phase: 0.000000000E+00 0.000000000E+00 0.000000000E+00
|
|
Ionic: 0.000000000E+00 0.000000000E+00 0.000000000E+00
|
|
Total: 0.000000000E+00 0.000000000E+00 0.000000000E+00
|
|
|
|
Polarization in cartesian coordinates (C/m^2):
|
|
(the sum of the electronic and ionic Berry phase has been folded into [-1, 1])
|
|
Electronic berry phase: 0.000000000E+00 0.000000000E+00 0.000000000E+00
|
|
Ionic: 0.000000000E+00 0.000000000E+00 0.000000000E+00
|
|
Total: 0.000000000E+00 0.000000000E+00 0.000000000E+00
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 3, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.5150000, 5.6650000, 5.6650000, ]
|
|
- [ 5.6650000, 0.5150000, 5.6650000, ]
|
|
- [ 5.6650000, 5.6650000, 0.5150000, ]
|
|
lattice_lengths: [ 8.02806, 8.02806, 8.02806, ]
|
|
lattice_angles: [ 53.951, 53.951, 53.951, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 3.1415901E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.342E-13, diffor: 0.000E+00, }
|
|
etotal : -8.63148733E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.73278318E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
|
|
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, P]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 0.80281014
|
|
2 2.00000 2.62543476
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 52.727E-14; max= 93.416E-14
|
|
0.1250 0.1250 0.1250 1 8.11108E-13 kpt; spin; max resid(k); each band:
|
|
5.62E-13 4.58E-13 8.11E-13 8.11E-13
|
|
0.3750 0.1250 0.1250 1 7.76968E-13 kpt; spin; max resid(k); each band:
|
|
4.66E-13 3.88E-13 6.74E-13 7.77E-13
|
|
-0.3750 0.1250 0.1250 1 9.34161E-13 kpt; spin; max resid(k); each band:
|
|
3.16E-13 6.48E-13 4.62E-13 9.34E-13
|
|
-0.1250 0.1250 0.1250 1 6.26913E-13 kpt; spin; max resid(k); each band:
|
|
5.10E-13 6.27E-13 2.55E-13 3.99E-13
|
|
0.1250 0.3750 0.1250 1 7.76968E-13 kpt; spin; max resid(k); each band:
|
|
4.66E-13 3.88E-13 6.74E-13 7.77E-13
|
|
0.3750 0.3750 0.1250 1 5.89451E-13 kpt; spin; max resid(k); each band:
|
|
4.47E-13 4.39E-13 5.89E-13 4.38E-13
|
|
-0.3750 0.3750 0.1250 1 8.99436E-13 kpt; spin; max resid(k); each band:
|
|
2.50E-13 3.73E-13 8.99E-13 5.39E-13
|
|
-0.1250 0.3750 0.1250 1 9.00756E-13 kpt; spin; max resid(k); each band:
|
|
3.64E-13 6.15E-13 9.01E-13 3.31E-13
|
|
0.1250 -0.3750 0.1250 1 9.34161E-13 kpt; spin; max resid(k); each band:
|
|
3.16E-13 6.48E-13 4.62E-13 9.34E-13
|
|
0.3750 -0.3750 0.1250 1 8.99435E-13 kpt; spin; max resid(k); each band:
|
|
2.50E-13 3.73E-13 8.99E-13 5.39E-13
|
|
-0.3750 -0.3750 0.1250 1 5.67715E-13 kpt; spin; max resid(k); each band:
|
|
2.48E-13 5.68E-13 5.64E-13 4.60E-13
|
|
-0.1250 -0.3750 0.1250 1 9.00755E-13 kpt; spin; max resid(k); each band:
|
|
3.64E-13 6.15E-13 9.01E-13 3.31E-13
|
|
0.1250 -0.1250 0.1250 1 6.26912E-13 kpt; spin; max resid(k); each band:
|
|
5.10E-13 6.27E-13 2.55E-13 3.99E-13
|
|
0.3750 -0.1250 0.1250 1 9.00756E-13 kpt; spin; max resid(k); each band:
|
|
3.64E-13 6.15E-13 9.01E-13 3.31E-13
|
|
-0.3750 -0.1250 0.1250 1 9.00755E-13 kpt; spin; max resid(k); each band:
|
|
3.64E-13 6.15E-13 9.01E-13 3.31E-13
|
|
-0.1250 -0.1250 0.1250 1 6.26911E-13 kpt; spin; max resid(k); each band:
|
|
5.10E-13 6.27E-13 2.55E-13 3.99E-13
|
|
0.1250 0.1250 0.3750 1 7.76969E-13 kpt; spin; max resid(k); each band:
|
|
4.66E-13 3.88E-13 6.74E-13 7.77E-13
|
|
0.3750 0.1250 0.3750 1 5.89450E-13 kpt; spin; max resid(k); each band:
|
|
4.47E-13 4.39E-13 5.89E-13 4.38E-13
|
|
-0.3750 0.1250 0.3750 1 8.99437E-13 kpt; spin; max resid(k); each band:
|
|
2.50E-13 3.73E-13 8.99E-13 5.39E-13
|
|
-0.1250 0.1250 0.3750 1 9.00756E-13 kpt; spin; max resid(k); each band:
|
|
3.64E-13 6.15E-13 9.01E-13 3.31E-13
|
|
0.1250 0.3750 0.3750 1 5.89449E-13 kpt; spin; max resid(k); each band:
|
|
4.47E-13 4.39E-13 5.89E-13 4.38E-13
|
|
0.3750 0.3750 0.3750 1 6.56417E-13 kpt; spin; max resid(k); each band:
|
|
4.73E-13 6.56E-13 3.42E-13 3.42E-13
|
|
-0.3750 0.3750 0.3750 1 7.80582E-13 kpt; spin; max resid(k); each band:
|
|
5.05E-13 5.37E-13 7.81E-13 4.31E-13
|
|
-0.1250 0.3750 0.3750 1 5.67714E-13 kpt; spin; max resid(k); each band:
|
|
2.48E-13 5.68E-13 5.64E-13 4.60E-13
|
|
0.1250 -0.3750 0.3750 1 8.99437E-13 kpt; spin; max resid(k); each band:
|
|
2.50E-13 3.73E-13 8.99E-13 5.39E-13
|
|
0.3750 -0.3750 0.3750 1 7.80583E-13 kpt; spin; max resid(k); each band:
|
|
5.05E-13 5.37E-13 7.81E-13 4.31E-13
|
|
-0.3750 -0.3750 0.3750 1 7.80584E-13 kpt; spin; max resid(k); each band:
|
|
5.05E-13 5.37E-13 7.81E-13 4.31E-13
|
|
-0.1250 -0.3750 0.3750 1 8.99437E-13 kpt; spin; max resid(k); each band:
|
|
2.50E-13 3.73E-13 8.99E-13 5.39E-13
|
|
0.1250 -0.1250 0.3750 1 9.00755E-13 kpt; spin; max resid(k); each band:
|
|
3.64E-13 6.15E-13 9.01E-13 3.31E-13
|
|
0.3750 -0.1250 0.3750 1 5.67715E-13 kpt; spin; max resid(k); each band:
|
|
2.48E-13 5.68E-13 5.64E-13 4.60E-13
|
|
-0.3750 -0.1250 0.3750 1 8.99436E-13 kpt; spin; max resid(k); each band:
|
|
2.50E-13 3.73E-13 8.99E-13 5.39E-13
|
|
-0.1250 -0.1250 0.3750 1 9.34161E-13 kpt; spin; max resid(k); each band:
|
|
3.16E-13 6.48E-13 4.62E-13 9.34E-13
|
|
0.1250 0.1250 -0.3750 1 9.34161E-13 kpt; spin; max resid(k); each band:
|
|
3.16E-13 6.48E-13 4.62E-13 9.34E-13
|
|
0.3750 0.1250 -0.3750 1 8.99436E-13 kpt; spin; max resid(k); each band:
|
|
2.50E-13 3.73E-13 8.99E-13 5.39E-13
|
|
-0.3750 0.1250 -0.3750 1 5.67715E-13 kpt; spin; max resid(k); each band:
|
|
2.48E-13 5.68E-13 5.64E-13 4.60E-13
|
|
-0.1250 0.1250 -0.3750 1 9.00755E-13 kpt; spin; max resid(k); each band:
|
|
3.64E-13 6.15E-13 9.01E-13 3.31E-13
|
|
0.1250 0.3750 -0.3750 1 8.99437E-13 kpt; spin; max resid(k); each band:
|
|
2.50E-13 3.73E-13 8.99E-13 5.39E-13
|
|
0.3750 0.3750 -0.3750 1 7.80584E-13 kpt; spin; max resid(k); each band:
|
|
5.05E-13 5.37E-13 7.81E-13 4.31E-13
|
|
-0.3750 0.3750 -0.3750 1 7.80583E-13 kpt; spin; max resid(k); each band:
|
|
5.05E-13 5.37E-13 7.81E-13 4.31E-13
|
|
-0.1250 0.3750 -0.3750 1 8.99437E-13 kpt; spin; max resid(k); each band:
|
|
2.50E-13 3.73E-13 8.99E-13 5.39E-13
|
|
0.1250 -0.3750 -0.3750 1 5.67714E-13 kpt; spin; max resid(k); each band:
|
|
2.48E-13 5.68E-13 5.64E-13 4.60E-13
|
|
0.3750 -0.3750 -0.3750 1 7.80582E-13 kpt; spin; max resid(k); each band:
|
|
5.05E-13 5.37E-13 7.81E-13 4.31E-13
|
|
-0.3750 -0.3750 -0.3750 1 6.56417E-13 kpt; spin; max resid(k); each band:
|
|
4.73E-13 6.56E-13 3.42E-13 3.42E-13
|
|
-0.1250 -0.3750 -0.3750 1 5.89449E-13 kpt; spin; max resid(k); each band:
|
|
4.47E-13 4.39E-13 5.89E-13 4.38E-13
|
|
0.1250 -0.1250 -0.3750 1 9.00756E-13 kpt; spin; max resid(k); each band:
|
|
3.64E-13 6.15E-13 9.01E-13 3.31E-13
|
|
0.3750 -0.1250 -0.3750 1 8.99437E-13 kpt; spin; max resid(k); each band:
|
|
2.50E-13 3.73E-13 8.99E-13 5.39E-13
|
|
-0.3750 -0.1250 -0.3750 1 5.89450E-13 kpt; spin; max resid(k); each band:
|
|
4.47E-13 4.39E-13 5.89E-13 4.38E-13
|
|
-0.1250 -0.1250 -0.3750 1 7.76969E-13 kpt; spin; max resid(k); each band:
|
|
4.66E-13 3.88E-13 6.74E-13 7.77E-13
|
|
0.1250 0.1250 -0.1250 1 6.26911E-13 kpt; spin; max resid(k); each band:
|
|
5.10E-13 6.27E-13 2.55E-13 3.99E-13
|
|
0.3750 0.1250 -0.1250 1 9.00755E-13 kpt; spin; max resid(k); each band:
|
|
3.64E-13 6.15E-13 9.01E-13 3.31E-13
|
|
-0.3750 0.1250 -0.1250 1 9.00756E-13 kpt; spin; max resid(k); each band:
|
|
3.64E-13 6.15E-13 9.01E-13 3.31E-13
|
|
-0.1250 0.1250 -0.1250 1 6.26912E-13 kpt; spin; max resid(k); each band:
|
|
5.10E-13 6.27E-13 2.55E-13 3.99E-13
|
|
0.1250 0.3750 -0.1250 1 9.00755E-13 kpt; spin; max resid(k); each band:
|
|
3.64E-13 6.15E-13 9.01E-13 3.31E-13
|
|
0.3750 0.3750 -0.1250 1 5.67715E-13 kpt; spin; max resid(k); each band:
|
|
2.48E-13 5.68E-13 5.64E-13 4.60E-13
|
|
-0.3750 0.3750 -0.1250 1 8.99435E-13 kpt; spin; max resid(k); each band:
|
|
2.50E-13 3.73E-13 8.99E-13 5.39E-13
|
|
-0.1250 0.3750 -0.1250 1 9.34161E-13 kpt; spin; max resid(k); each band:
|
|
3.16E-13 6.48E-13 4.62E-13 9.34E-13
|
|
0.1250 -0.3750 -0.1250 1 9.00756E-13 kpt; spin; max resid(k); each band:
|
|
3.64E-13 6.15E-13 9.01E-13 3.31E-13
|
|
0.3750 -0.3750 -0.1250 1 8.99436E-13 kpt; spin; max resid(k); each band:
|
|
2.50E-13 3.73E-13 8.99E-13 5.39E-13
|
|
-0.3750 -0.3750 -0.1250 1 5.89451E-13 kpt; spin; max resid(k); each band:
|
|
4.47E-13 4.39E-13 5.89E-13 4.38E-13
|
|
-0.1250 -0.3750 -0.1250 1 7.76968E-13 kpt; spin; max resid(k); each band:
|
|
4.66E-13 3.88E-13 6.74E-13 7.77E-13
|
|
0.1250 -0.1250 -0.1250 1 6.26913E-13 kpt; spin; max resid(k); each band:
|
|
5.10E-13 6.27E-13 2.55E-13 3.99E-13
|
|
0.3750 -0.1250 -0.1250 1 9.34161E-13 kpt; spin; max resid(k); each band:
|
|
3.16E-13 6.48E-13 4.62E-13 9.34E-13
|
|
-0.3750 -0.1250 -0.1250 1 7.76968E-13 kpt; spin; max resid(k); each band:
|
|
4.66E-13 3.88E-13 6.74E-13 7.77E-13
|
|
-0.1250 -0.1250 -0.1250 1 8.11108E-13 kpt; spin; max resid(k); each band:
|
|
5.62E-13 4.58E-13 8.11E-13 8.11E-13
|
|
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 1.56702600893714 1.56702600893714 1.56702600893714
|
|
length scales= 10.300000000000 10.300000000000 10.300000000000 bohr
|
|
= 5.450525248477 5.450525248477 5.450525248477 angstroms
|
|
prteigrs : about to open file t66o_DS3_EIG
|
|
Eigenvalues (hartree) for nkpt= 64 k points:
|
|
kpt# 1, nband= 4, wtk= 0.01563, kpt= 0.1250 0.1250 0.1250 (reduced coord)
|
|
-0.19620 0.11032 0.17328 0.17328
|
|
kpt# 2, nband= 4, wtk= 0.01563, kpt= 0.3750 0.1250 0.1250 (reduced coord)
|
|
-0.16731 0.05533 0.10459 0.15520
|
|
kpt# 3, nband= 4, wtk= 0.01563, kpt= -0.3750 0.1250 0.1250 (reduced coord)
|
|
-0.13602 -0.00943 0.11666 0.13477
|
|
kpt# 4, nband= 4, wtk= 0.01563, kpt= -0.1250 0.1250 0.1250 (reduced coord)
|
|
-0.17896 0.08308 0.14231 0.14776
|
|
kpt# 5, nband= 4, wtk= 0.01563, kpt= 0.1250 0.3750 0.1250 (reduced coord)
|
|
-0.16731 0.05533 0.10459 0.15520
|
|
kpt# 6, nband= 4, wtk= 0.01563, kpt= 0.3750 0.3750 0.1250 (reduced coord)
|
|
-0.15895 0.04239 0.09749 0.13302
|
|
kpt# 7, nband= 4, wtk= 0.01563, kpt= -0.3750 0.3750 0.1250 (reduced coord)
|
|
-0.12217 0.00708 0.07117 0.09127
|
|
kpt# 8, nband= 4, wtk= 0.01563, kpt= -0.1250 0.3750 0.1250 (reduced coord)
|
|
-0.13992 0.01796 0.08431 0.12613
|
|
kpt# 9, nband= 4, wtk= 0.01563, kpt= 0.1250 -0.3750 0.1250 (reduced coord)
|
|
-0.13602 -0.00943 0.11666 0.13477
|
|
kpt# 10, nband= 4, wtk= 0.01563, kpt= 0.3750 -0.3750 0.1250 (reduced coord)
|
|
-0.12217 0.00708 0.07117 0.09127
|
|
kpt# 11, nband= 4, wtk= 0.01563, kpt= -0.3750 -0.3750 0.1250 (reduced coord)
|
|
-0.12371 -0.00405 0.08427 0.11643
|
|
kpt# 12, nband= 4, wtk= 0.01563, kpt= -0.1250 -0.3750 0.1250 (reduced coord)
|
|
-0.13992 0.01796 0.08431 0.12613
|
|
kpt# 13, nband= 4, wtk= 0.01563, kpt= 0.1250 -0.1250 0.1250 (reduced coord)
|
|
-0.17896 0.08308 0.14231 0.14776
|
|
kpt# 14, nband= 4, wtk= 0.01563, kpt= 0.3750 -0.1250 0.1250 (reduced coord)
|
|
-0.13992 0.01796 0.08431 0.12613
|
|
kpt# 15, nband= 4, wtk= 0.01563, kpt= -0.3750 -0.1250 0.1250 (reduced coord)
|
|
-0.13992 0.01796 0.08431 0.12613
|
|
kpt# 16, nband= 4, wtk= 0.01563, kpt= -0.1250 -0.1250 0.1250 (reduced coord)
|
|
-0.17896 0.08308 0.14231 0.14776
|
|
kpt# 17, nband= 4, wtk= 0.01563, kpt= 0.1250 0.1250 0.3750 (reduced coord)
|
|
-0.16731 0.05533 0.10459 0.15520
|
|
kpt# 18, nband= 4, wtk= 0.01563, kpt= 0.3750 0.1250 0.3750 (reduced coord)
|
|
-0.15895 0.04239 0.09749 0.13302
|
|
kpt# 19, nband= 4, wtk= 0.01563, kpt= -0.3750 0.1250 0.3750 (reduced coord)
|
|
-0.12217 0.00708 0.07117 0.09127
|
|
kpt# 20, nband= 4, wtk= 0.01563, kpt= -0.1250 0.1250 0.3750 (reduced coord)
|
|
-0.13992 0.01796 0.08431 0.12613
|
|
kpt# 21, nband= 4, wtk= 0.01563, kpt= 0.1250 0.3750 0.3750 (reduced coord)
|
|
-0.15895 0.04239 0.09749 0.13302
|
|
kpt# 22, nband= 4, wtk= 0.01563, kpt= 0.3750 0.3750 0.3750 (reduced coord)
|
|
-0.17183 0.00688 0.16192 0.16192
|
|
kpt# 23, nband= 4, wtk= 0.01563, kpt= -0.3750 0.3750 0.3750 (reduced coord)
|
|
-0.14454 0.01050 0.07417 0.13867
|
|
kpt# 24, nband= 4, wtk= 0.01563, kpt= -0.1250 0.3750 0.3750 (reduced coord)
|
|
-0.12371 -0.00405 0.08427 0.11643
|
|
kpt# 25, nband= 4, wtk= 0.01563, kpt= 0.1250 -0.3750 0.3750 (reduced coord)
|
|
-0.12217 0.00708 0.07117 0.09127
|
|
kpt# 26, nband= 4, wtk= 0.01563, kpt= 0.3750 -0.3750 0.3750 (reduced coord)
|
|
-0.14454 0.01050 0.07417 0.13867
|
|
kpt# 27, nband= 4, wtk= 0.01563, kpt= -0.3750 -0.3750 0.3750 (reduced coord)
|
|
-0.14454 0.01050 0.07417 0.13867
|
|
kpt# 28, nband= 4, wtk= 0.01563, kpt= -0.1250 -0.3750 0.3750 (reduced coord)
|
|
-0.12217 0.00708 0.07117 0.09127
|
|
kpt# 29, nband= 4, wtk= 0.01563, kpt= 0.1250 -0.1250 0.3750 (reduced coord)
|
|
-0.13992 0.01796 0.08431 0.12613
|
|
kpt# 30, nband= 4, wtk= 0.01563, kpt= 0.3750 -0.1250 0.3750 (reduced coord)
|
|
-0.12371 -0.00405 0.08427 0.11643
|
|
kpt# 31, nband= 4, wtk= 0.01563, kpt= -0.3750 -0.1250 0.3750 (reduced coord)
|
|
-0.12217 0.00708 0.07117 0.09127
|
|
kpt# 32, nband= 4, wtk= 0.01563, kpt= -0.1250 -0.1250 0.3750 (reduced coord)
|
|
-0.13602 -0.00943 0.11666 0.13477
|
|
kpt# 33, nband= 4, wtk= 0.01563, kpt= 0.1250 0.1250 -0.3750 (reduced coord)
|
|
-0.13602 -0.00943 0.11666 0.13477
|
|
kpt# 34, nband= 4, wtk= 0.01563, kpt= 0.3750 0.1250 -0.3750 (reduced coord)
|
|
-0.12217 0.00708 0.07117 0.09127
|
|
kpt# 35, nband= 4, wtk= 0.01563, kpt= -0.3750 0.1250 -0.3750 (reduced coord)
|
|
-0.12371 -0.00405 0.08427 0.11643
|
|
kpt# 36, nband= 4, wtk= 0.01563, kpt= -0.1250 0.1250 -0.3750 (reduced coord)
|
|
-0.13992 0.01796 0.08431 0.12613
|
|
kpt# 37, nband= 4, wtk= 0.01563, kpt= 0.1250 0.3750 -0.3750 (reduced coord)
|
|
-0.12217 0.00708 0.07117 0.09127
|
|
kpt# 38, nband= 4, wtk= 0.01563, kpt= 0.3750 0.3750 -0.3750 (reduced coord)
|
|
-0.14454 0.01050 0.07417 0.13867
|
|
kpt# 39, nband= 4, wtk= 0.01563, kpt= -0.3750 0.3750 -0.3750 (reduced coord)
|
|
-0.14454 0.01050 0.07417 0.13867
|
|
kpt# 40, nband= 4, wtk= 0.01563, kpt= -0.1250 0.3750 -0.3750 (reduced coord)
|
|
-0.12217 0.00708 0.07117 0.09127
|
|
kpt# 41, nband= 4, wtk= 0.01563, kpt= 0.1250 -0.3750 -0.3750 (reduced coord)
|
|
-0.12371 -0.00405 0.08427 0.11643
|
|
kpt# 42, nband= 4, wtk= 0.01563, kpt= 0.3750 -0.3750 -0.3750 (reduced coord)
|
|
-0.14454 0.01050 0.07417 0.13867
|
|
kpt# 43, nband= 4, wtk= 0.01563, kpt= -0.3750 -0.3750 -0.3750 (reduced coord)
|
|
-0.17183 0.00688 0.16192 0.16192
|
|
kpt# 44, nband= 4, wtk= 0.01563, kpt= -0.1250 -0.3750 -0.3750 (reduced coord)
|
|
-0.15895 0.04239 0.09749 0.13302
|
|
kpt# 45, nband= 4, wtk= 0.01563, kpt= 0.1250 -0.1250 -0.3750 (reduced coord)
|
|
-0.13992 0.01796 0.08431 0.12613
|
|
kpt# 46, nband= 4, wtk= 0.01563, kpt= 0.3750 -0.1250 -0.3750 (reduced coord)
|
|
-0.12217 0.00708 0.07117 0.09127
|
|
kpt# 47, nband= 4, wtk= 0.01563, kpt= -0.3750 -0.1250 -0.3750 (reduced coord)
|
|
-0.15895 0.04239 0.09749 0.13302
|
|
kpt# 48, nband= 4, wtk= 0.01563, kpt= -0.1250 -0.1250 -0.3750 (reduced coord)
|
|
-0.16731 0.05533 0.10459 0.15520
|
|
kpt# 49, nband= 4, wtk= 0.01563, kpt= 0.1250 0.1250 -0.1250 (reduced coord)
|
|
-0.17896 0.08308 0.14231 0.14776
|
|
kpt# 50, nband= 4, wtk= 0.01563, kpt= 0.3750 0.1250 -0.1250 (reduced coord)
|
|
-0.13992 0.01796 0.08431 0.12613
|
|
kpt# 51, nband= 4, wtk= 0.01563, kpt= -0.3750 0.1250 -0.1250 (reduced coord)
|
|
-0.13992 0.01796 0.08431 0.12613
|
|
kpt# 52, nband= 4, wtk= 0.01563, kpt= -0.1250 0.1250 -0.1250 (reduced coord)
|
|
-0.17896 0.08308 0.14231 0.14776
|
|
kpt# 53, nband= 4, wtk= 0.01563, kpt= 0.1250 0.3750 -0.1250 (reduced coord)
|
|
-0.13992 0.01796 0.08431 0.12613
|
|
kpt# 54, nband= 4, wtk= 0.01563, kpt= 0.3750 0.3750 -0.1250 (reduced coord)
|
|
-0.12371 -0.00405 0.08427 0.11643
|
|
kpt# 55, nband= 4, wtk= 0.01563, kpt= -0.3750 0.3750 -0.1250 (reduced coord)
|
|
-0.12217 0.00708 0.07117 0.09127
|
|
kpt# 56, nband= 4, wtk= 0.01563, kpt= -0.1250 0.3750 -0.1250 (reduced coord)
|
|
-0.13602 -0.00943 0.11666 0.13477
|
|
kpt# 57, nband= 4, wtk= 0.01563, kpt= 0.1250 -0.3750 -0.1250 (reduced coord)
|
|
-0.13992 0.01796 0.08431 0.12613
|
|
kpt# 58, nband= 4, wtk= 0.01563, kpt= 0.3750 -0.3750 -0.1250 (reduced coord)
|
|
-0.12217 0.00708 0.07117 0.09127
|
|
kpt# 59, nband= 4, wtk= 0.01563, kpt= -0.3750 -0.3750 -0.1250 (reduced coord)
|
|
-0.15895 0.04239 0.09749 0.13302
|
|
kpt# 60, nband= 4, wtk= 0.01563, kpt= -0.1250 -0.3750 -0.1250 (reduced coord)
|
|
-0.16731 0.05533 0.10459 0.15520
|
|
kpt# 61, nband= 4, wtk= 0.01563, kpt= 0.1250 -0.1250 -0.1250 (reduced coord)
|
|
-0.17896 0.08308 0.14231 0.14776
|
|
kpt# 62, nband= 4, wtk= 0.01563, kpt= 0.3750 -0.1250 -0.1250 (reduced coord)
|
|
-0.13602 -0.00943 0.11666 0.13477
|
|
kpt# 63, nband= 4, wtk= 0.01563, kpt= -0.3750 -0.1250 -0.1250 (reduced coord)
|
|
-0.16731 0.05533 0.10459 0.15520
|
|
kpt# 64, nband= 4, wtk= 0.01563, kpt= -0.1250 -0.1250 -0.1250 (reduced coord)
|
|
-0.19620 0.11032 0.17328 0.17328
|
|
Total charge density [el/Bohr^3]
|
|
) Maximum= 1.0586E-01 at reduced coord. 0.1250 0.1875 0.5000
|
|
)Next maximum= 1.0586E-01 at reduced coord. 0.1875 0.1250 0.5000
|
|
) Minimum= 2.2878E-03 at reduced coord. 0.7500 0.7500 0.7500
|
|
)Next minimum= 2.2979E-03 at reduced coord. 0.8125 0.7500 0.7500
|
|
Integrated= 8.0000E+00
|
|
|
|
================================================================================
|
|
== DATASET 4 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 4, }
|
|
dimensions: {natom: 2, nkpt: 64, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 126, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 1, rfelfd: 3, rfstrs: 3, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
|
|
|
|
mkfilename : getddk/=0, take file _1WF from output of DATASET 3.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.5150000 5.6650000 5.6650000 G(1)= -0.1013086 0.0928662 0.0928662
|
|
R(2)= 5.6650000 0.5150000 5.6650000 G(2)= 0.0928662 -0.1013086 0.0928662
|
|
R(3)= 5.6650000 5.6650000 0.5150000 G(3)= 0.0928662 0.0928662 -0.1013086
|
|
Unit cell volume ucvol= 3.1415901E+02 bohr^3
|
|
Angles (23,13,12)= 5.39509682E+01 5.39509682E+01 5.39509682E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.21697
|
|
|
|
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= 4.914964 Hartrees makes boxcut=2
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
symkchk : k-point set has full space-group symmetry.
|
|
|
|
==> initialize data related to q vector <==
|
|
|
|
The list of irreducible perturbations for this q vector is:
|
|
1) idir= 1 ipert= 4
|
|
2) idir= 1 ipert= 5
|
|
3) idir= 1 ipert= 6
|
|
|
|
================================================================================
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : homogeneous electric field along direction 1
|
|
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
|
|
- dfpt_looppert: read the DDK wavefunctions from file: t66o_DS3_1WF7
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 4, }
|
|
solver: {iscf: 7, nstep: 60, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-12, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
|
|
-ETOT 1 -124.42309242606 -1.244E+02 2.226E-01 2.243E+03
|
|
|
|
ETOT 2 -131.33261412652 -6.910E+00 2.037E-02 6.419E+02
|
|
|
|
ETOT 3 -134.20755698848 -2.875E+00 2.020E-03 2.132E+00
|
|
|
|
ETOT 4 -134.21387033635 -6.313E-03 1.677E-05 7.030E-01
|
|
|
|
ETOT 5 -134.21707269878 -3.202E-03 1.396E-06 4.054E-03
|
|
|
|
ETOT 6 -134.21708921232 -1.651E-05 1.423E-08 3.116E-04
|
|
|
|
ETOT 7 -134.21709045472 -1.242E-06 8.224E-10 5.683E-06
|
|
|
|
ETOT 8 -134.21709047520 -2.048E-08 1.160E-11 4.494E-08
|
|
|
|
ETOT 9 -134.21709047539 -1.991E-10 9.946E-13 2.529E-10
|
|
|
|
At SCF step 9 max residual= 9.95E-13 < tolwfr= 1.00E-12 =>converged.
|
|
-open ddk wf file :t66o_DS3_1WF7
|
|
-open ddk wf file :t66o_DS3_1WF8
|
|
-open ddk wf file :t66o_DS3_1WF9
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 29.303E-14; max= 99.457E-14
|
|
0.1250 0.1250 0.1250 1 8.93149E-13 kpt; spin; max resid(k); each band:
|
|
4.51E-13 8.93E-13 3.28E-13 2.69E-13
|
|
0.3750 0.1250 0.1250 1 1.36156E-13 kpt; spin; max resid(k); each band:
|
|
1.33E-13 1.36E-13 1.14E-13 6.93E-14
|
|
-0.3750 0.1250 0.1250 1 2.47224E-13 kpt; spin; max resid(k); each band:
|
|
2.47E-13 1.57E-13 1.40E-13 4.14E-14
|
|
-0.1250 0.1250 0.1250 1 9.94566E-13 kpt; spin; max resid(k); each band:
|
|
9.95E-13 2.09E-13 2.06E-13 6.11E-14
|
|
0.1250 0.3750 0.1250 1 9.63911E-13 kpt; spin; max resid(k); each band:
|
|
6.74E-13 9.64E-13 9.54E-14 2.48E-13
|
|
0.3750 0.3750 0.1250 1 9.93889E-13 kpt; spin; max resid(k); each band:
|
|
6.23E-13 9.94E-13 8.23E-14 2.47E-13
|
|
-0.3750 0.3750 0.1250 1 9.72073E-13 kpt; spin; max resid(k); each band:
|
|
1.89E-13 9.72E-13 1.44E-13 6.22E-14
|
|
-0.1250 0.3750 0.1250 1 1.95190E-13 kpt; spin; max resid(k); each band:
|
|
1.95E-13 1.77E-13 1.21E-13 1.51E-13
|
|
0.1250 -0.3750 0.1250 1 6.46660E-13 kpt; spin; max resid(k); each band:
|
|
6.47E-13 1.29E-13 1.15E-13 1.83E-13
|
|
0.3750 -0.3750 0.1250 1 8.57269E-13 kpt; spin; max resid(k); each band:
|
|
1.79E-13 8.57E-13 1.28E-13 6.75E-14
|
|
-0.3750 -0.3750 0.1250 1 8.52495E-13 kpt; spin; max resid(k); each band:
|
|
6.92E-13 1.11E-13 8.52E-13 2.49E-13
|
|
-0.1250 -0.3750 0.1250 1 9.10792E-13 kpt; spin; max resid(k); each band:
|
|
2.07E-13 9.11E-13 1.29E-13 1.43E-13
|
|
0.1250 -0.1250 0.1250 1 7.26298E-13 kpt; spin; max resid(k); each band:
|
|
7.26E-13 1.64E-13 1.25E-13 4.53E-13
|
|
0.3750 -0.1250 0.1250 1 2.33847E-13 kpt; spin; max resid(k); each band:
|
|
2.34E-13 1.60E-13 1.39E-13 8.24E-14
|
|
-0.3750 -0.1250 0.1250 1 2.31093E-13 kpt; spin; max resid(k); each band:
|
|
2.31E-13 1.45E-13 1.40E-13 8.07E-14
|
|
-0.1250 -0.1250 0.1250 1 6.33019E-13 kpt; spin; max resid(k); each band:
|
|
6.33E-13 1.33E-13 1.04E-13 4.92E-13
|
|
0.1250 0.1250 0.3750 1 9.35379E-13 kpt; spin; max resid(k); each band:
|
|
5.82E-13 9.35E-13 9.12E-14 2.82E-13
|
|
0.3750 0.1250 0.3750 1 7.09184E-13 kpt; spin; max resid(k); each band:
|
|
7.09E-13 7.57E-14 9.63E-14 2.28E-13
|
|
-0.3750 0.1250 0.3750 1 1.79721E-13 kpt; spin; max resid(k); each band:
|
|
1.80E-13 1.05E-13 1.34E-13 6.62E-14
|
|
-0.1250 0.1250 0.3750 1 1.83650E-13 kpt; spin; max resid(k); each band:
|
|
1.84E-13 1.58E-13 1.26E-13 1.60E-13
|
|
0.1250 0.3750 0.3750 1 2.14426E-13 kpt; spin; max resid(k); each band:
|
|
2.14E-13 1.09E-13 1.13E-13 6.20E-14
|
|
0.3750 0.3750 0.3750 1 7.56188E-13 kpt; spin; max resid(k); each band:
|
|
3.77E-13 7.56E-13 1.63E-13 2.18E-13
|
|
-0.3750 0.3750 0.3750 1 1.94740E-13 kpt; spin; max resid(k); each band:
|
|
1.95E-13 8.25E-14 1.33E-13 5.80E-14
|
|
-0.1250 0.3750 0.3750 1 2.25277E-13 kpt; spin; max resid(k); each band:
|
|
2.25E-13 1.74E-13 1.72E-13 4.41E-14
|
|
0.1250 -0.3750 0.3750 1 1.94936E-13 kpt; spin; max resid(k); each band:
|
|
1.95E-13 1.01E-13 1.06E-13 1.31E-13
|
|
0.3750 -0.3750 0.3750 1 8.07184E-13 kpt; spin; max resid(k); each band:
|
|
7.32E-13 8.07E-13 8.71E-14 1.62E-13
|
|
-0.3750 -0.3750 0.3750 1 7.95091E-13 kpt; spin; max resid(k); each band:
|
|
6.28E-13 7.95E-13 7.67E-14 1.79E-13
|
|
-0.1250 -0.3750 0.3750 1 1.93323E-13 kpt; spin; max resid(k); each band:
|
|
1.93E-13 9.83E-14 1.07E-13 1.31E-13
|
|
0.1250 -0.1250 0.3750 1 9.39654E-13 kpt; spin; max resid(k); each band:
|
|
2.12E-13 9.40E-13 1.31E-13 1.63E-13
|
|
0.3750 -0.1250 0.3750 1 8.68155E-13 kpt; spin; max resid(k); each band:
|
|
8.17E-13 1.35E-13 8.68E-13 2.37E-13
|
|
-0.3750 -0.1250 0.3750 1 8.68078E-13 kpt; spin; max resid(k); each band:
|
|
1.85E-13 8.68E-13 1.19E-13 7.22E-14
|
|
-0.1250 -0.1250 0.3750 1 5.80570E-13 kpt; spin; max resid(k); each band:
|
|
5.81E-13 1.10E-13 1.08E-13 1.97E-13
|
|
0.1250 0.1250 -0.3750 1 5.80570E-13 kpt; spin; max resid(k); each band:
|
|
5.81E-13 1.10E-13 1.08E-13 1.97E-13
|
|
0.3750 0.1250 -0.3750 1 8.68078E-13 kpt; spin; max resid(k); each band:
|
|
1.85E-13 8.68E-13 1.19E-13 7.22E-14
|
|
-0.3750 0.1250 -0.3750 1 8.68155E-13 kpt; spin; max resid(k); each band:
|
|
8.17E-13 1.35E-13 8.68E-13 2.37E-13
|
|
-0.1250 0.1250 -0.3750 1 9.39654E-13 kpt; spin; max resid(k); each band:
|
|
2.12E-13 9.40E-13 1.31E-13 1.63E-13
|
|
0.1250 0.3750 -0.3750 1 1.93323E-13 kpt; spin; max resid(k); each band:
|
|
1.93E-13 9.83E-14 1.07E-13 1.31E-13
|
|
0.3750 0.3750 -0.3750 1 7.95091E-13 kpt; spin; max resid(k); each band:
|
|
6.28E-13 7.95E-13 7.67E-14 1.79E-13
|
|
-0.3750 0.3750 -0.3750 1 8.07184E-13 kpt; spin; max resid(k); each band:
|
|
7.32E-13 8.07E-13 8.71E-14 1.62E-13
|
|
-0.1250 0.3750 -0.3750 1 1.94936E-13 kpt; spin; max resid(k); each band:
|
|
1.95E-13 1.01E-13 1.06E-13 1.31E-13
|
|
0.1250 -0.3750 -0.3750 1 2.25277E-13 kpt; spin; max resid(k); each band:
|
|
2.25E-13 1.74E-13 1.72E-13 4.41E-14
|
|
0.3750 -0.3750 -0.3750 1 1.94740E-13 kpt; spin; max resid(k); each band:
|
|
1.95E-13 8.25E-14 1.33E-13 5.80E-14
|
|
-0.3750 -0.3750 -0.3750 1 7.56188E-13 kpt; spin; max resid(k); each band:
|
|
3.77E-13 7.56E-13 1.63E-13 2.18E-13
|
|
-0.1250 -0.3750 -0.3750 1 2.14426E-13 kpt; spin; max resid(k); each band:
|
|
2.14E-13 1.09E-13 1.13E-13 6.20E-14
|
|
0.1250 -0.1250 -0.3750 1 1.83650E-13 kpt; spin; max resid(k); each band:
|
|
1.84E-13 1.58E-13 1.26E-13 1.60E-13
|
|
0.3750 -0.1250 -0.3750 1 1.79721E-13 kpt; spin; max resid(k); each band:
|
|
1.80E-13 1.05E-13 1.34E-13 6.62E-14
|
|
-0.3750 -0.1250 -0.3750 1 7.09184E-13 kpt; spin; max resid(k); each band:
|
|
7.09E-13 7.57E-14 9.63E-14 2.28E-13
|
|
-0.1250 -0.1250 -0.3750 1 9.35379E-13 kpt; spin; max resid(k); each band:
|
|
5.82E-13 9.35E-13 9.12E-14 2.82E-13
|
|
0.1250 0.1250 -0.1250 1 6.33019E-13 kpt; spin; max resid(k); each band:
|
|
6.33E-13 1.33E-13 1.04E-13 4.92E-13
|
|
0.3750 0.1250 -0.1250 1 2.31093E-13 kpt; spin; max resid(k); each band:
|
|
2.31E-13 1.45E-13 1.40E-13 8.07E-14
|
|
-0.3750 0.1250 -0.1250 1 2.33847E-13 kpt; spin; max resid(k); each band:
|
|
2.34E-13 1.60E-13 1.39E-13 8.24E-14
|
|
-0.1250 0.1250 -0.1250 1 7.26298E-13 kpt; spin; max resid(k); each band:
|
|
7.26E-13 1.64E-13 1.25E-13 4.53E-13
|
|
0.1250 0.3750 -0.1250 1 9.10792E-13 kpt; spin; max resid(k); each band:
|
|
2.07E-13 9.11E-13 1.29E-13 1.43E-13
|
|
0.3750 0.3750 -0.1250 1 8.52495E-13 kpt; spin; max resid(k); each band:
|
|
6.92E-13 1.11E-13 8.52E-13 2.49E-13
|
|
-0.3750 0.3750 -0.1250 1 8.57269E-13 kpt; spin; max resid(k); each band:
|
|
1.79E-13 8.57E-13 1.28E-13 6.75E-14
|
|
-0.1250 0.3750 -0.1250 1 6.46660E-13 kpt; spin; max resid(k); each band:
|
|
6.47E-13 1.29E-13 1.15E-13 1.83E-13
|
|
0.1250 -0.3750 -0.1250 1 1.95190E-13 kpt; spin; max resid(k); each band:
|
|
1.95E-13 1.77E-13 1.21E-13 1.51E-13
|
|
0.3750 -0.3750 -0.1250 1 9.72073E-13 kpt; spin; max resid(k); each band:
|
|
1.89E-13 9.72E-13 1.44E-13 6.22E-14
|
|
-0.3750 -0.3750 -0.1250 1 9.93889E-13 kpt; spin; max resid(k); each band:
|
|
6.23E-13 9.94E-13 8.23E-14 2.47E-13
|
|
-0.1250 -0.3750 -0.1250 1 9.63911E-13 kpt; spin; max resid(k); each band:
|
|
6.74E-13 9.64E-13 9.54E-14 2.48E-13
|
|
0.1250 -0.1250 -0.1250 1 9.94566E-13 kpt; spin; max resid(k); each band:
|
|
9.95E-13 2.09E-13 2.06E-13 6.11E-14
|
|
0.3750 -0.1250 -0.1250 1 2.47224E-13 kpt; spin; max resid(k); each band:
|
|
2.47E-13 1.57E-13 1.40E-13 4.14E-14
|
|
-0.3750 -0.1250 -0.1250 1 1.36156E-13 kpt; spin; max resid(k); each band:
|
|
1.33E-13 1.36E-13 1.14E-13 6.93E-14
|
|
-0.1250 -0.1250 -0.1250 1 8.93149E-13 kpt; spin; max resid(k); each band:
|
|
4.51E-13 8.93E-13 3.28E-13 2.69E-13
|
|
|
|
Seven components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.52822693E+02 eigvalue= -8.30584053E+01 local= -3.24019602E+02
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
dotwf= -2.68434183E+02 Hartree= 2.39367636E+01 xc= -1.49743682E+01
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 0.00000000E+00 enl0= 1.79510012E+02 enl1= 0.00000000E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.34217090E+02
|
|
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
|
|
2DEtotal= -0.1342170905E+03 Ha. Also 2DEtotal= -0.365223276950E+04 eV
|
|
( non-var. 2DEtotal : -1.3421709153E+02 Ha)
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Found 2 symmetries that leave the perturbation invariant.
|
|
symkpt : the number of k-points, thanks to the symmetries,
|
|
is reduced to 40 .
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 4, }
|
|
solver: {iscf: 7, nstep: 60, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-12, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
|
|
-ETOT 1 2.2210728094011 -3.564E+00 7.215E-03 1.953E+02
|
|
|
|
ETOT 2 1.9244081270702 -2.967E-01 1.257E-03 1.218E+02
|
|
|
|
ETOT 3 1.3437694415769 -5.806E-01 2.612E-04 9.296E-01
|
|
|
|
ETOT 4 1.3396690077650 -4.100E-03 2.695E-06 2.213E-02
|
|
|
|
ETOT 5 1.3395828296750 -8.618E-05 4.985E-08 1.321E-04
|
|
|
|
ETOT 6 1.3395824746968 -3.550E-07 3.190E-10 7.782E-07
|
|
|
|
ETOT 7 1.3395824721468 -2.550E-09 1.757E-12 1.317E-08
|
|
|
|
ETOT 8 1.3395824721065 -4.035E-11 6.618E-13 4.802E-10
|
|
|
|
At SCF step 8 max residual= 6.62E-13 < tolwfr= 1.00E-12 =>converged.
|
|
-open ddk wf file :t66o_DS3_1WF7
|
|
-open ddk wf file :t66o_DS3_1WF8
|
|
-open ddk wf file :t66o_DS3_1WF9
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 30.144E-14; max= 66.179E-14
|
|
0.1250 0.1250 0.1250 1 6.61789E-13 kpt; spin; max resid(k); each band:
|
|
8.69E-14 3.02E-13 3.39E-13 6.62E-13
|
|
0.3750 0.1250 0.1250 1 3.87345E-13 kpt; spin; max resid(k); each band:
|
|
2.98E-13 3.50E-13 2.79E-13 3.87E-13
|
|
-0.3750 0.1250 0.1250 1 5.38615E-13 kpt; spin; max resid(k); each band:
|
|
2.61E-13 5.39E-13 2.79E-13 4.43E-13
|
|
-0.1250 0.1250 0.1250 1 5.28932E-13 kpt; spin; max resid(k); each band:
|
|
3.21E-13 5.29E-13 4.17E-13 3.66E-13
|
|
0.1250 0.3750 0.1250 1 3.04175E-13 kpt; spin; max resid(k); each band:
|
|
1.88E-13 2.65E-13 2.83E-13 3.04E-13
|
|
0.3750 0.3750 0.1250 1 3.64023E-13 kpt; spin; max resid(k); each band:
|
|
1.80E-13 2.04E-13 3.39E-13 3.64E-13
|
|
-0.3750 0.3750 0.1250 1 3.91789E-13 kpt; spin; max resid(k); each band:
|
|
3.03E-13 3.92E-13 2.96E-13 2.43E-13
|
|
-0.1250 0.3750 0.1250 1 3.79052E-13 kpt; spin; max resid(k); each band:
|
|
2.96E-13 3.79E-13 3.12E-13 3.14E-13
|
|
0.1250 -0.3750 0.1250 1 2.91804E-13 kpt; spin; max resid(k); each band:
|
|
2.02E-13 2.34E-13 2.76E-13 2.92E-13
|
|
0.3750 -0.3750 0.1250 1 3.61918E-13 kpt; spin; max resid(k); each band:
|
|
3.62E-13 2.57E-13 2.27E-13 2.72E-13
|
|
-0.3750 -0.3750 0.1250 1 3.70300E-13 kpt; spin; max resid(k); each band:
|
|
2.06E-13 2.12E-13 2.38E-13 3.70E-13
|
|
-0.1250 -0.3750 0.1250 1 3.63872E-13 kpt; spin; max resid(k); each band:
|
|
3.64E-13 3.24E-13 3.18E-13 3.61E-13
|
|
0.1250 -0.1250 0.1250 1 3.46734E-13 kpt; spin; max resid(k); each band:
|
|
2.28E-13 2.49E-13 3.24E-13 3.47E-13
|
|
0.3750 -0.1250 0.1250 1 3.84568E-13 kpt; spin; max resid(k); each band:
|
|
3.03E-13 3.83E-13 2.82E-13 3.85E-13
|
|
-0.3750 -0.1250 0.1250 1 3.84568E-13 kpt; spin; max resid(k); each band:
|
|
3.03E-13 3.83E-13 2.82E-13 3.85E-13
|
|
-0.1250 -0.1250 0.1250 1 3.46734E-13 kpt; spin; max resid(k); each band:
|
|
2.28E-13 2.49E-13 3.24E-13 3.47E-13
|
|
0.1250 0.3750 0.3750 1 3.48028E-13 kpt; spin; max resid(k); each band:
|
|
2.99E-13 2.37E-13 3.48E-13 2.85E-13
|
|
0.3750 0.3750 0.3750 1 5.22731E-13 kpt; spin; max resid(k); each band:
|
|
1.06E-13 1.59E-13 2.48E-13 5.23E-13
|
|
-0.3750 0.3750 0.3750 1 3.29283E-13 kpt; spin; max resid(k); each band:
|
|
3.29E-13 2.32E-13 2.98E-13 2.87E-13
|
|
-0.1250 0.3750 0.3750 1 4.30652E-13 kpt; spin; max resid(k); each band:
|
|
2.74E-13 4.31E-13 2.79E-13 2.82E-13
|
|
0.1250 -0.3750 0.3750 1 3.29678E-13 kpt; spin; max resid(k); each band:
|
|
3.30E-13 3.01E-13 2.41E-13 1.89E-13
|
|
0.3750 -0.3750 0.3750 1 2.96054E-13 kpt; spin; max resid(k); each band:
|
|
1.99E-13 1.82E-13 2.22E-13 2.96E-13
|
|
-0.3750 -0.3750 0.3750 1 2.96054E-13 kpt; spin; max resid(k); each band:
|
|
1.99E-13 1.82E-13 2.22E-13 2.96E-13
|
|
-0.1250 -0.3750 0.3750 1 3.29678E-13 kpt; spin; max resid(k); each band:
|
|
3.30E-13 3.01E-13 2.41E-13 1.89E-13
|
|
0.1250 -0.1250 0.3750 1 3.63872E-13 kpt; spin; max resid(k); each band:
|
|
3.64E-13 3.24E-13 3.18E-13 3.61E-13
|
|
0.3750 -0.1250 0.3750 1 3.70300E-13 kpt; spin; max resid(k); each band:
|
|
2.06E-13 2.12E-13 2.38E-13 3.70E-13
|
|
-0.3750 -0.1250 0.3750 1 3.61918E-13 kpt; spin; max resid(k); each band:
|
|
3.62E-13 2.57E-13 2.27E-13 2.72E-13
|
|
-0.1250 -0.1250 0.3750 1 2.91804E-13 kpt; spin; max resid(k); each band:
|
|
2.02E-13 2.34E-13 2.76E-13 2.92E-13
|
|
0.1250 -0.3750 -0.3750 1 4.30652E-13 kpt; spin; max resid(k); each band:
|
|
2.74E-13 4.31E-13 2.79E-13 2.82E-13
|
|
0.3750 -0.3750 -0.3750 1 3.29283E-13 kpt; spin; max resid(k); each band:
|
|
3.29E-13 2.32E-13 2.98E-13 2.87E-13
|
|
-0.3750 -0.3750 -0.3750 1 5.22728E-13 kpt; spin; max resid(k); each band:
|
|
1.06E-13 1.59E-13 2.48E-13 5.23E-13
|
|
-0.1250 -0.3750 -0.3750 1 3.48028E-13 kpt; spin; max resid(k); each band:
|
|
2.99E-13 2.37E-13 3.48E-13 2.85E-13
|
|
0.1250 -0.1250 -0.3750 1 3.79052E-13 kpt; spin; max resid(k); each band:
|
|
2.96E-13 3.79E-13 3.12E-13 3.14E-13
|
|
0.3750 -0.1250 -0.3750 1 3.91789E-13 kpt; spin; max resid(k); each band:
|
|
3.03E-13 3.92E-13 2.96E-13 2.43E-13
|
|
-0.3750 -0.1250 -0.3750 1 3.64023E-13 kpt; spin; max resid(k); each band:
|
|
1.80E-13 2.04E-13 3.39E-13 3.64E-13
|
|
-0.1250 -0.1250 -0.3750 1 3.04175E-13 kpt; spin; max resid(k); each band:
|
|
1.88E-13 2.65E-13 2.83E-13 3.04E-13
|
|
0.1250 -0.1250 -0.1250 1 5.28932E-13 kpt; spin; max resid(k); each band:
|
|
3.21E-13 5.29E-13 4.17E-13 3.66E-13
|
|
0.3750 -0.1250 -0.1250 1 5.38615E-13 kpt; spin; max resid(k); each band:
|
|
2.61E-13 5.39E-13 2.79E-13 4.43E-13
|
|
-0.3750 -0.1250 -0.1250 1 3.87345E-13 kpt; spin; max resid(k); each band:
|
|
2.98E-13 3.50E-13 2.79E-13 3.87E-13
|
|
-0.1250 -0.1250 -0.1250 1 6.61790E-13 kpt; spin; max resid(k); each band:
|
|
8.69E-14 3.02E-13 3.39E-13 6.62E-13
|
|
|
|
Seventeen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 5.45759818E+00 eigvalue= -4.64790336E-01 local= -3.43267503E+00
|
|
4,5,6,7: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = 1.38231948E+00 Hartree= 1.08632094E+00 xc= -4.86890312E-01
|
|
kin1= -5.29050759E+00
|
|
8,9,10: eventually, occupation + non-local contributions
|
|
edocc= 0.00000000E+00 enl0= 2.22544294E+00 enl1= -4.92231970E+00
|
|
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -4.44550143E+00
|
|
11,12,13 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.hart= -5.37094973E-01 fr.kin= 4.17615723E+00 fr.loc= 2.61961087E+00
|
|
14,15,16 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.nonl= 3.24102729E+00 fr.xc= -2.30295195E-01 Ewald= -3.20692684E+00
|
|
17 Non-relaxation contributions : pseudopotential core energy
|
|
pspcore= -2.77394479E-01
|
|
Resulting in :
|
|
2DEtotal= 0.1339582472E+01 Ha. Also 2DEtotal= 0.364518928606E+02 eV
|
|
(2DErelax= -4.4455014327E+00 Ha. 2DEnonrelax= 5.7850839048E+00 Ha)
|
|
( non-var. 2DEtotal : 1.3395817973E+00 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Found 2 symmetries that leave the perturbation invariant.
|
|
symkpt : the number of k-points, thanks to the symmetries,
|
|
is reduced to 40 .
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 4, }
|
|
solver: {iscf: 7, nstep: 60, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-12, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
|
|
-ETOT 1 1.3554097295946 -3.178E+00 5.149E-03 1.884E+02
|
|
|
|
ETOT 2 0.81884901351925 -5.366E-01 8.202E-04 2.110E+01
|
|
|
|
ETOT 3 0.74102503226897 -7.782E-02 7.386E-05 4.757E-01
|
|
|
|
ETOT 4 0.73892837926817 -2.097E-03 1.330E-06 5.250E-03
|
|
|
|
ETOT 5 0.73890712506393 -2.125E-05 1.837E-08 9.841E-04
|
|
|
|
ETOT 6 0.73890262233388 -4.503E-06 2.176E-09 9.855E-06
|
|
|
|
ETOT 7 0.73890259011286 -3.222E-08 3.086E-11 7.738E-07
|
|
|
|
ETOT 8 0.73890258725056 -2.862E-09 2.116E-12 1.200E-08
|
|
|
|
ETOT 9 0.73890258721227 -3.829E-11 9.713E-13 8.348E-11
|
|
|
|
At SCF step 9 max residual= 9.71E-13 < tolwfr= 1.00E-12 =>converged.
|
|
-open ddk wf file :t66o_DS3_1WF7
|
|
-open ddk wf file :t66o_DS3_1WF8
|
|
-open ddk wf file :t66o_DS3_1WF9
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 34.611E-14; max= 97.129E-14
|
|
0.1250 0.1250 0.1250 1 7.59403E-13 kpt; spin; max resid(k); each band:
|
|
7.58E-13 2.39E-13 1.37E-13 7.59E-13
|
|
0.3750 0.1250 0.1250 1 4.75458E-13 kpt; spin; max resid(k); each band:
|
|
2.67E-13 4.75E-13 2.23E-13 1.67E-13
|
|
-0.3750 0.1250 0.1250 1 4.82847E-13 kpt; spin; max resid(k); each band:
|
|
2.58E-13 4.83E-13 2.28E-13 1.94E-13
|
|
-0.1250 0.1250 0.1250 1 9.50723E-13 kpt; spin; max resid(k); each band:
|
|
9.51E-13 3.64E-13 2.76E-13 1.61E-13
|
|
0.1250 0.3750 0.1250 1 8.78822E-13 kpt; spin; max resid(k); each band:
|
|
8.79E-13 8.63E-13 1.97E-13 2.80E-13
|
|
0.3750 0.3750 0.1250 1 2.76640E-13 kpt; spin; max resid(k); each band:
|
|
2.13E-13 2.22E-13 1.76E-13 2.77E-13
|
|
-0.3750 0.3750 0.1250 1 3.69848E-13 kpt; spin; max resid(k); each band:
|
|
2.65E-13 3.70E-13 1.97E-13 1.78E-13
|
|
-0.1250 0.3750 0.1250 1 2.44981E-13 kpt; spin; max resid(k); each band:
|
|
2.45E-13 2.39E-13 2.27E-13 1.70E-13
|
|
0.1250 -0.3750 0.1250 1 9.50355E-13 kpt; spin; max resid(k); each band:
|
|
9.50E-13 8.94E-13 1.87E-13 2.63E-13
|
|
0.3750 -0.3750 0.1250 1 8.67861E-13 kpt; spin; max resid(k); each band:
|
|
3.14E-13 8.68E-13 2.95E-13 2.11E-13
|
|
-0.3750 -0.3750 0.1250 1 9.71285E-13 kpt; spin; max resid(k); each band:
|
|
2.67E-13 9.71E-13 1.85E-13 2.50E-13
|
|
-0.1250 -0.3750 0.1250 1 7.28787E-13 kpt; spin; max resid(k); each band:
|
|
2.49E-13 7.29E-13 2.87E-13 1.96E-13
|
|
0.1250 -0.1250 0.1250 1 8.43291E-13 kpt; spin; max resid(k); each band:
|
|
8.43E-13 1.84E-13 2.14E-13 4.43E-13
|
|
0.3750 -0.1250 0.1250 1 3.85018E-13 kpt; spin; max resid(k); each band:
|
|
2.89E-13 3.85E-13 1.84E-13 2.61E-13
|
|
-0.3750 -0.1250 0.1250 1 3.85018E-13 kpt; spin; max resid(k); each band:
|
|
2.89E-13 3.85E-13 1.84E-13 2.61E-13
|
|
-0.1250 -0.1250 0.1250 1 8.43291E-13 kpt; spin; max resid(k); each band:
|
|
8.43E-13 1.84E-13 2.14E-13 4.43E-13
|
|
0.1250 0.3750 0.3750 1 3.76250E-13 kpt; spin; max resid(k); each band:
|
|
2.08E-13 1.19E-13 3.76E-13 1.55E-13
|
|
0.3750 0.3750 0.3750 1 8.52985E-13 kpt; spin; max resid(k); each band:
|
|
8.53E-13 1.66E-13 1.59E-13 4.02E-13
|
|
-0.3750 0.3750 0.3750 1 3.66215E-13 kpt; spin; max resid(k); each band:
|
|
2.75E-13 2.39E-13 3.66E-13 1.53E-13
|
|
-0.1250 0.3750 0.3750 1 3.41297E-13 kpt; spin; max resid(k); each band:
|
|
2.25E-13 3.41E-13 2.02E-13 1.55E-13
|
|
0.1250 -0.3750 0.3750 1 2.41822E-13 kpt; spin; max resid(k); each band:
|
|
2.42E-13 2.34E-13 1.22E-13 2.37E-13
|
|
0.3750 -0.3750 0.3750 1 9.61805E-13 kpt; spin; max resid(k); each band:
|
|
2.06E-13 9.62E-13 1.82E-13 2.53E-13
|
|
-0.3750 -0.3750 0.3750 1 9.61805E-13 kpt; spin; max resid(k); each band:
|
|
2.06E-13 9.62E-13 1.82E-13 2.53E-13
|
|
-0.1250 -0.3750 0.3750 1 2.41822E-13 kpt; spin; max resid(k); each band:
|
|
2.42E-13 2.34E-13 1.22E-13 2.37E-13
|
|
0.1250 -0.1250 0.3750 1 7.28787E-13 kpt; spin; max resid(k); each band:
|
|
2.49E-13 7.29E-13 2.87E-13 1.96E-13
|
|
0.3750 -0.1250 0.3750 1 9.71285E-13 kpt; spin; max resid(k); each band:
|
|
2.67E-13 9.71E-13 1.85E-13 2.50E-13
|
|
-0.3750 -0.1250 0.3750 1 8.67861E-13 kpt; spin; max resid(k); each band:
|
|
3.14E-13 8.68E-13 2.95E-13 2.11E-13
|
|
-0.1250 -0.1250 0.3750 1 9.50355E-13 kpt; spin; max resid(k); each band:
|
|
9.50E-13 8.94E-13 1.87E-13 2.63E-13
|
|
0.1250 -0.3750 -0.3750 1 3.41297E-13 kpt; spin; max resid(k); each band:
|
|
2.25E-13 3.41E-13 2.02E-13 1.55E-13
|
|
0.3750 -0.3750 -0.3750 1 3.66215E-13 kpt; spin; max resid(k); each band:
|
|
2.75E-13 2.39E-13 3.66E-13 1.53E-13
|
|
-0.3750 -0.3750 -0.3750 1 8.52985E-13 kpt; spin; max resid(k); each band:
|
|
8.53E-13 1.66E-13 1.59E-13 4.02E-13
|
|
-0.1250 -0.3750 -0.3750 1 3.76250E-13 kpt; spin; max resid(k); each band:
|
|
2.08E-13 1.19E-13 3.76E-13 1.55E-13
|
|
0.1250 -0.1250 -0.3750 1 2.44981E-13 kpt; spin; max resid(k); each band:
|
|
2.45E-13 2.39E-13 2.27E-13 1.70E-13
|
|
0.3750 -0.1250 -0.3750 1 3.69848E-13 kpt; spin; max resid(k); each band:
|
|
2.65E-13 3.70E-13 1.97E-13 1.78E-13
|
|
-0.3750 -0.1250 -0.3750 1 2.76640E-13 kpt; spin; max resid(k); each band:
|
|
2.13E-13 2.22E-13 1.76E-13 2.77E-13
|
|
-0.1250 -0.1250 -0.3750 1 8.78822E-13 kpt; spin; max resid(k); each band:
|
|
8.79E-13 8.63E-13 1.97E-13 2.80E-13
|
|
0.1250 -0.1250 -0.1250 1 9.50723E-13 kpt; spin; max resid(k); each band:
|
|
9.51E-13 3.64E-13 2.76E-13 1.61E-13
|
|
0.3750 -0.1250 -0.1250 1 4.82847E-13 kpt; spin; max resid(k); each band:
|
|
2.58E-13 4.83E-13 2.28E-13 1.94E-13
|
|
-0.3750 -0.1250 -0.1250 1 4.75458E-13 kpt; spin; max resid(k); each band:
|
|
2.67E-13 4.75E-13 2.23E-13 1.67E-13
|
|
-0.1250 -0.1250 -0.1250 1 7.59405E-13 kpt; spin; max resid(k); each band:
|
|
7.58E-13 2.39E-13 1.37E-13 7.59E-13
|
|
|
|
Seventeen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 4.37092017E+00 eigvalue= -3.54150671E-01 local= -1.53775579E+00
|
|
4,5,6,7: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -6.84088142E+00 Hartree= 3.04943106E+00 xc= -4.77575107E-01
|
|
kin1= -3.24918111E+00
|
|
8,9,10: eventually, occupation + non-local contributions
|
|
edocc= 0.00000000E+00 enl0= 4.56050762E-01 enl1= 7.88885901E-01
|
|
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -3.79425621E+00
|
|
11,12,13 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.hart= 1.01930994E-01 fr.kin= 2.08807862E+00 fr.loc= -8.81058571E-01
|
|
14,15,16 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.nonl= 2.37825865E-01 fr.xc= 0.00000000E+00 Ewald= 2.98638189E+00
|
|
17 Non-relaxation contributions : pseudopotential core energy
|
|
pspcore= 0.00000000E+00
|
|
Resulting in :
|
|
2DEtotal= 0.7389025872E+00 Ha. Also 2DEtotal= 0.201065619358E+02 eV
|
|
(2DErelax= -3.7942562119E+00 Ha. 2DEnonrelax= 4.5331587992E+00 Ha)
|
|
( non-var. 2DEtotal : 7.3890309367E-01 Ha)
|
|
|
|
================================================================================
|
|
|
|
---- first-order wavefunction calculations are completed ----
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==> Compute Derivative Database <==
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The violation of the charge neutrality conditions
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by the effective charges is as follows :
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atom electric field
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displacement direction
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1 1 0.000046 0.000000
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1 2 0.000012 0.000000
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1 3 0.000012 0.000000
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2 1 0.000012 0.000000
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2 2 0.000046 0.000000
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2 3 0.000012 0.000000
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3 1 0.000012 0.000000
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3 2 0.000012 0.000000
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3 3 0.000046 0.000000
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Effective charge tensors after
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imposition of the charge neutrality (if requested by user),
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and eventual restriction to some part :
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atom displacement
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1 1 2.379903E+00 1.305254E-01 1.305254E-01
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1 2 1.305254E-01 2.379903E+00 1.305254E-01
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1 3 1.305254E-01 1.305254E-01 2.379903E+00
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2 1 -2.379903E+00 -1.305254E-01 -1.305254E-01
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2 2 -1.305254E-01 -2.379903E+00 -1.305254E-01
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2 3 -1.305254E-01 -1.305254E-01 -2.379903E+00
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Now, the imaginary part of the dynamical matrix is zeroed
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Ewald part of the elastic tensor in cartesian coordinates
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j1 j2 matrix element
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dir pert dir pert real part imaginary part
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1 5 1 5 -3.2069268404 0.0000000000
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1 5 1 6 -0.0206205558 0.0000000000
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2 5 1 5 0.2205449468 0.0000000000
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2 5 1 6 -0.1347104365 0.0000000000
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3 5 1 5 0.2205449468 0.0000000000
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3 5 1 6 -0.1347104365 0.0000000000
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1 6 1 5 -0.0206205558 0.0000000000
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1 6 1 6 2.9863818936 0.0000000000
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2 6 1 5 -0.1347104365 0.0000000000
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2 6 1 6 0.1244001586 0.0000000000
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3 6 1 5 -0.1347104365 0.0000000000
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3 6 1 6 0.1244001586 0.0000000000
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Ewald part of the internal strain coupling parameters
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(cartesian strain, reduced atomic coordinates)
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j1 j2 matrix element
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dir pert dir pert real part imaginary part
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1 1 1 5 0.7717552673 0.0000000000
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1 1 1 6 -1.2470845515 0.0000000000
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2 1 1 5 0.3234914665 0.0000000000
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2 1 1 6 -7.6963645360 0.0000000000
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3 1 1 5 0.3234914665 0.0000000000
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3 1 1 6 -7.6963645360 0.0000000000
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1 2 1 5 -0.7717552673 0.0000000000
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1 2 1 6 1.2470845515 0.0000000000
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2 2 1 5 -0.3234914665 0.0000000000
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2 2 1 6 7.6963645360 0.0000000000
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3 2 1 5 -0.3234914665 0.0000000000
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3 2 1 6 7.6963645360 0.0000000000
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Frozen wf local part of the elastic tensor in cartesian coordinates
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j1 j2 matrix element
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dir pert dir pert real part imaginary part
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1 5 1 5 2.6196108671 0.0000000000
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1 5 1 6 -0.1851519571 0.0000000000
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2 5 1 5 -2.3345638571 0.0000000000
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2 5 1 6 0.3149266420 0.0000000000
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3 5 1 5 -2.3345638571 0.0000000000
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3 5 1 6 0.3149266420 0.0000000000
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1 6 1 5 -0.1851519571 0.0000000000
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1 6 1 6 -0.8810585707 0.0000000000
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2 6 1 5 0.3149266420 0.0000000000
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2 6 1 6 -0.3957834627 0.0000000000
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3 6 1 5 0.3149266420 0.0000000000
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3 6 1 6 -0.3957834627 0.0000000000
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Frozen wf local part of the internal strain coupling parameters
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(cartesian strain, reduced atomic coordinates)
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j1 j2 matrix element
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dir pert dir pert real part imaginary part
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1 1 1 5 -1.0582075939 0.0000000000
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1 1 1 6 1.2510399867 0.0000000000
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2 1 1 5 -0.6115433806 0.0000000000
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2 1 1 6 5.4725058817 0.0000000000
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3 1 1 5 -0.6115433806 0.0000000000
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3 1 1 6 5.4725058817 0.0000000000
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1 2 1 5 0.7132681461 0.0000000000
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1 2 1 6 -0.9395698421 0.0000000000
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2 2 1 5 0.4420880389 0.0000000000
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2 2 1 6 -3.8148028186 0.0000000000
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3 2 1 5 0.4420880389 0.0000000000
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3 2 1 6 -3.8148028186 0.0000000000
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Frozen wf nonlocal part of the elastic tensor in cartesian coordinates
|
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j1 j2 matrix element
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dir pert dir pert real part imaginary part
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1 5 1 5 3.2410272930 0.0000000000
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1 5 1 6 -0.0341490955 0.0000000000
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2 5 1 5 2.8651589437 0.0000000000
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2 5 1 6 -0.0469978117 0.0000000000
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3 5 1 5 2.8651589439 0.0000000000
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3 5 1 6 -0.0469978117 0.0000000000
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1 6 1 5 -0.0341490955 0.0000000000
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1 6 1 6 0.2378258652 0.0000000000
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2 6 1 5 -0.0469978122 0.0000000000
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2 6 1 6 -0.0194469421 0.0000000000
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3 6 1 5 -0.0469978126 0.0000000000
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3 6 1 6 -0.0194469420 0.0000000000
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Frozen wf nonlocal part of the internal strain coupling parameters
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(cartesian strain, reduced atomic coordinates)
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j1 j2 matrix element
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dir pert dir pert real part imaginary part
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1 1 1 5 0.6410110938 0.0000000000
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1 1 1 6 0.0798218839 0.0000000000
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2 1 1 5 0.6267887164 0.0000000000
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2 1 1 6 -0.6941791862 0.0000000000
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3 1 1 5 0.6267887179 0.0000000000
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3 1 1 6 -0.6941791862 0.0000000000
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1 2 1 5 -0.1626160527 0.0000000000
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1 2 1 6 -0.1530367887 0.0000000000
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2 2 1 5 -0.3072283356 0.0000000000
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2 2 1 6 0.7040986829 0.0000000000
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3 2 1 5 -0.3072283321 0.0000000000
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3 2 1 6 0.7040986832 0.0000000000
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Frozen wf xc part of the elastic tensor in cartesian coordinates
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j1 j2 matrix element
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dir pert dir pert real part imaginary part
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1 5 1 5 -0.2302951955 0.0000000000
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1 5 1 6 0.0000000000 0.0000000000
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2 5 1 5 -0.2302951955 0.0000000000
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2 5 1 6 0.0000000000 0.0000000000
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3 5 1 5 -0.2302951955 0.0000000000
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3 5 1 6 0.0000000000 0.0000000000
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1 6 1 5 0.0000000000 0.0000000000
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1 6 1 6 0.0000000000 0.0000000000
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2 6 1 5 0.0000000000 0.0000000000
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2 6 1 6 0.0000000000 0.0000000000
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3 6 1 5 0.0000000000 0.0000000000
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3 6 1 6 0.0000000000 0.0000000000
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Frozen wf xc part of the internal strain coupling parameters
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(cartesian strain, reduced atomic coordinates)
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j1 j2 matrix element
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dir pert dir pert real part imaginary part
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1 1 1 5 0.0000000000 0.0000000000
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1 1 1 6 0.0000000000 0.0000000000
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2 1 1 5 0.0000000000 0.0000000000
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2 1 1 6 0.0000000000 0.0000000000
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3 1 1 5 0.0000000000 0.0000000000
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3 1 1 6 0.0000000000 0.0000000000
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1 2 1 5 0.0000000000 0.0000000000
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1 2 1 6 0.0000000000 0.0000000000
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2 2 1 5 0.0000000000 0.0000000000
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2 2 1 6 0.0000000000 0.0000000000
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3 2 1 5 0.0000000000 0.0000000000
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3 2 1 6 0.0000000000 0.0000000000
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Frozen wf kinetic part of the elastic tensor in cartesian coordinates
|
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j1 j2 matrix element
|
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dir pert dir pert real part imaginary part
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1 5 1 5 4.1761572325 0.0000000000
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1 5 1 6 0.0000000000 0.0000000000
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2 5 1 5 0.0000000000 0.0000000000
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2 5 1 6 -0.0430742088 0.0000000000
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3 5 1 5 0.0000000000 0.0000000000
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3 5 1 6 -0.0430742088 0.0000000000
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1 6 1 5 0.0000000000 0.0000000000
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1 6 1 6 2.0880786171 0.0000000000
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2 6 1 5 -0.0430742092 0.0000000000
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2 6 1 6 -0.0215371047 0.0000000000
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3 6 1 5 -0.0430742095 0.0000000000
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3 6 1 6 -0.0215371046 0.0000000000
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Frozen wf hartree part of the elastic tensor in cartesian coordinates
|
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j1 j2 matrix element
|
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dir pert dir pert real part imaginary part
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1 5 1 5 -0.5370949730 0.0000000000
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1 5 1 6 0.0797315609 0.0000000000
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2 5 1 5 0.4351639791 0.0000000000
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2 5 1 6 -0.0950456058 0.0000000000
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3 5 1 5 0.4351639791 0.0000000000
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3 5 1 6 -0.0950456058 0.0000000000
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1 6 1 5 0.0797315609 0.0000000000
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1 6 1 6 0.1019309940 0.0000000000
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2 6 1 5 -0.0950456058 0.0000000000
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2 6 1 6 0.1349113862 0.0000000000
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3 6 1 5 -0.0950456058 0.0000000000
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3 6 1 6 0.1349113862 0.0000000000
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Psp core part of the elastic tensor in cartesian coordinates
|
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j1 j2 matrix element
|
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dir pert dir pert real part imaginary part
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1 5 1 5 -0.2773944790 0.0000000000
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1 5 1 6 0.0000000000 0.0000000000
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2 5 1 5 -0.2773944790 0.0000000000
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2 5 1 6 0.0000000000 0.0000000000
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3 5 1 5 -0.2773944790 0.0000000000
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3 5 1 6 0.0000000000 0.0000000000
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1 6 1 5 0.0000000000 0.0000000000
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1 6 1 6 0.0000000000 0.0000000000
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2 6 1 5 0.0000000000 0.0000000000
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2 6 1 6 0.0000000000 0.0000000000
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3 6 1 5 0.0000000000 0.0000000000
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3 6 1 6 0.0000000000 0.0000000000
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Non-stationary local part of the 2-order matrix
|
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j1 j2 matrix element
|
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dir pert dir pert real part imaginary part
|
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|
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1 1 1 4 26.0510720779 -0.0000000000
|
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1 1 1 5 0.0768724598 0.0000000000
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1 1 1 6 0.2534241755 0.0000000000
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2 1 1 4 -0.3400976270 -0.0000000000
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2 1 1 5 0.1423349228 0.0000000000
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2 1 1 6 5.1099199065 0.0000000000
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3 1 1 4 -0.3400356606 -0.0000000000
|
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3 1 1 5 0.1423349228 0.0000000000
|
|
3 1 1 6 5.1099199065 0.0000000000
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|
|
|
1 2 1 4 27.4862534274 -0.0000000000
|
|
1 2 1 5 1.0643092683 0.0000000000
|
|
1 2 1 6 -0.0159690618 0.0000000000
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|
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2 2 1 4 4.8953484013 -0.0000000000
|
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2 2 1 5 0.6974307965 0.0000000000
|
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2 2 1 6 -4.0617015228 0.0000000000
|
|
|
|
3 2 1 4 4.8956953354 -0.0000000000
|
|
3 2 1 5 0.6974307965 0.0000000000
|
|
3 2 1 6 -4.0617015228 0.0000000000
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|
1 4 1 4 0.0000000000 0.0000000000
|
|
1 4 1 5 0.0000000000 0.0000000000
|
|
1 4 1 6 0.0000000000 0.0000000000
|
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|
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2 4 1 4 0.0000000000 0.0000000000
|
|
2 4 1 5 0.0000000000 0.0000000000
|
|
2 4 1 6 0.0000000000 0.0000000000
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|
|
3 4 1 4 0.0000000000 0.0000000000
|
|
3 4 1 5 0.0000000000 0.0000000000
|
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3 4 1 6 0.0000000000 0.0000000000
|
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|
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1 5 1 4 0.0000000000 0.0000000000
|
|
1 5 1 5 0.6609115405 0.0000000000
|
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1 5 1 6 0.0994125246 0.0000000000
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2 5 1 4 0.0000000000 0.0000000000
|
|
2 5 1 5 1.7213999367 0.0000000000
|
|
2 5 1 6 0.0178312603 0.0000000000
|
|
|
|
3 5 1 4 0.0000000000 0.0000000000
|
|
3 5 1 5 1.7213999367 0.0000000000
|
|
3 5 1 6 0.0178312603 0.0000000000
|
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|
|
1 6 1 4 0.0000000000 0.0000000000
|
|
1 6 1 5 0.0401326205 0.0000000000
|
|
1 6 1 6 -2.5641081017 0.0000000000
|
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|
|
2 6 1 4 0.0000000000 0.0000000000
|
|
2 6 1 5 -0.0645206114 0.0000000000
|
|
2 6 1 6 0.0813241571 0.0000000000
|
|
|
|
3 6 1 4 0.0000000000 0.0000000000
|
|
3 6 1 5 -0.0645206114 0.0000000000
|
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3 6 1 6 0.0813241571 0.0000000000
|
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|
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Non-stationary non-local part of the 2nd-order matrix
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 4 -29.9471104671 -0.0000162279
|
|
1 1 1 5 0.0082552172 0.0000000000
|
|
1 1 1 6 0.1669714869 0.0000000000
|
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|
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2 1 1 4 1.1602566213 -0.0000151942
|
|
2 1 1 5 0.0378232729 0.0000000000
|
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2 1 1 6 -2.2599950505 0.0000000000
|
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|
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3 1 1 4 1.1601779705 0.0000194093
|
|
3 1 1 5 0.0378232729 0.0000000000
|
|
3 1 1 6 -2.2599950505 0.0000000000
|
|
|
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1 2 1 4 -73.8554055871 -0.0000467204
|
|
1 2 1 5 -1.2828936063 0.0000000000
|
|
1 2 1 6 -0.6426870441 0.0000000000
|
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|
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2 2 1 4 -5.7154357753 -0.0000410203
|
|
2 2 1 5 -1.0276911179 0.0000000000
|
|
2 2 1 6 -0.4558316540 0.0000000000
|
|
|
|
3 2 1 4 -5.7157505381 0.0000876255
|
|
3 2 1 5 -1.0276911179 0.0000000000
|
|
3 2 1 6 -0.4558316540 0.0000000000
|
|
|
|
1 4 1 4 -134.2170915299 0.0000013874
|
|
1 4 1 5 -0.5277348954 0.0000000000
|
|
1 4 1 6 1.8927860053 0.0000000000
|
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|
|
2 4 1 4 43.7097321266 0.0000021378
|
|
2 4 1 5 0.1574373311 0.0000000000
|
|
2 4 1 6 -2.1246218399 0.0000000000
|
|
|
|
3 4 1 4 43.7097290811 -0.0000035892
|
|
3 4 1 5 0.1574373311 0.0000000000
|
|
3 4 1 6 -2.1246218399 0.0000000000
|
|
|
|
1 5 1 4 0.0000000000 0.0000000000
|
|
1 5 1 5 -5.1064136480 0.0000000000
|
|
1 5 1 6 -0.0105015849 0.0000000000
|
|
|
|
2 5 1 4 0.0000000000 0.0000000000
|
|
2 5 1 5 -2.0009572849 0.0000000000
|
|
2 5 1 6 -0.1450855521 0.0000000000
|
|
|
|
3 5 1 4 0.0000000000 0.0000000000
|
|
3 5 1 5 -2.0009572849 0.0000000000
|
|
3 5 1 6 -0.1450855521 0.0000000000
|
|
|
|
1 6 1 4 0.0000000000 0.0000000000
|
|
1 6 1 5 0.0487783867 0.0000000000
|
|
1 6 1 6 -1.2301476037 0.0000000000
|
|
|
|
2 6 1 4 0.0000000000 0.0000000000
|
|
2 6 1 5 -0.0627340728 0.0000000000
|
|
2 6 1 6 0.0015004983 0.0000000000
|
|
|
|
3 6 1 4 0.0000000000 0.0000000000
|
|
3 6 1 5 -0.0627340728 0.0000000000
|
|
3 6 1 6 0.0015004983 0.0000000000
|
|
|
|
2nd-order matrix (non-cartesian coordinates, masses not included,
|
|
asr not included )
|
|
cartesian coordinates for strain terms (1/ucvol factor
|
|
for elastic tensor components not included)
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 4 -3.8960383892 0.0000000000
|
|
1 1 2 4 0.8201534329 0.0000000000
|
|
1 1 3 4 0.8201534329 0.0000000000
|
|
1 1 1 5 0.4396864442 0.0000000000
|
|
1 1 1 6 0.5041729816 0.0000000000
|
|
|
|
2 1 1 4 0.8201534329 0.0000000000
|
|
2 1 2 4 -3.8960383892 0.0000000000
|
|
2 1 3 4 0.8201534329 0.0000000000
|
|
2 1 1 5 0.5188949980 0.0000000000
|
|
2 1 1 6 -0.0681129845 0.0000000000
|
|
|
|
3 1 1 4 0.8201534329 0.0000000000
|
|
3 1 2 4 0.8201534329 0.0000000000
|
|
3 1 3 4 -3.8960383892 0.0000000000
|
|
3 1 1 5 0.5188949995 0.0000000000
|
|
3 1 1 6 -0.0681129845 0.0000000000
|
|
|
|
1 2 1 4 -46.3691521597 0.0000000000
|
|
1 2 2 4 -0.8200766503 0.0000000000
|
|
1 2 3 4 -0.8200766503 0.0000000000
|
|
1 2 1 5 -0.4396875119 0.0000000000
|
|
1 2 1 6 -0.5041781853 0.0000000000
|
|
|
|
2 2 1 4 -0.8200766503 0.0000000000
|
|
2 2 2 4 -46.3691521597 0.0000000000
|
|
2 2 3 4 -0.8200766503 0.0000000000
|
|
2 2 1 5 -0.5188920847 0.0000000000
|
|
2 2 1 6 0.0681272234 0.0000000000
|
|
|
|
3 2 1 4 -0.8200766503 0.0000000000
|
|
3 2 2 4 -0.8200766503 0.0000000000
|
|
3 2 3 4 -46.3691521597 0.0000000000
|
|
3 2 1 5 -0.5188920812 0.0000000000
|
|
3 2 1 6 0.0681272238 0.0000000000
|
|
|
|
1 4 1 1 -3.8960383892 0.0000000000
|
|
1 4 2 1 0.8201534329 0.0000000000
|
|
1 4 3 1 0.8201534329 0.0000000000
|
|
1 4 1 2 -46.3691521597 0.0000000000
|
|
1 4 2 2 -0.8200766503 0.0000000000
|
|
1 4 3 2 -0.8200766503 0.0000000000
|
|
1 4 1 4 -134.2170915299 0.0000000000
|
|
1 4 2 4 43.7097300962 0.0000000000
|
|
1 4 3 4 43.7097300962 0.0000000000
|
|
1 4 1 5 -0.5277348954 0.0000000000
|
|
1 4 1 6 1.8927860053 0.0000000000
|
|
|
|
2 4 1 1 0.8201534329 0.0000000000
|
|
2 4 2 1 -3.8960383892 0.0000000000
|
|
2 4 3 1 0.8201534329 0.0000000000
|
|
2 4 1 2 -0.8200766503 0.0000000000
|
|
2 4 2 2 -46.3691521597 0.0000000000
|
|
2 4 3 2 -0.8200766503 0.0000000000
|
|
2 4 1 4 43.7097300962 0.0000000000
|
|
2 4 2 4 -134.2170915299 0.0000000000
|
|
2 4 3 4 43.7097300962 0.0000000000
|
|
2 4 1 5 0.1574373311 0.0000000000
|
|
2 4 1 6 -2.1246218399 0.0000000000
|
|
|
|
3 4 1 1 0.8201534329 0.0000000000
|
|
3 4 2 1 0.8201534329 0.0000000000
|
|
3 4 3 1 -3.8960383892 0.0000000000
|
|
3 4 1 2 -0.8200766503 0.0000000000
|
|
3 4 2 2 -0.8200766503 0.0000000000
|
|
3 4 3 2 -46.3691521597 0.0000000000
|
|
3 4 1 4 43.7097300962 0.0000000000
|
|
3 4 2 4 43.7097300962 0.0000000000
|
|
3 4 3 4 -134.2170915299 0.0000000000
|
|
3 4 1 5 0.1574373311 0.0000000000
|
|
3 4 1 6 -2.1246218399 0.0000000000
|
|
|
|
1 5 1 5 1.3395817973 0.0000000000
|
|
1 5 1 6 -0.0712791078 0.0000000000
|
|
|
|
2 5 1 5 0.3990569898 0.0000000000
|
|
2 5 1 6 -0.1321557127 0.0000000000
|
|
|
|
3 5 1 5 0.3990569900 0.0000000000
|
|
3 5 1 6 -0.1321557127 0.0000000000
|
|
|
|
1 6 1 5 -0.0712790403 0.0000000000
|
|
1 6 1 6 0.7389030937 0.0000000000
|
|
|
|
2 6 1 5 -0.1321561059 0.0000000000
|
|
2 6 1 6 -0.0946313094 0.0000000000
|
|
|
|
3 6 1 5 -0.1321561066 0.0000000000
|
|
3 6 1 6 -0.0946313091 0.0000000000
|
|
|
|
|
|
Dielectric tensor, in cartesian coordinates,
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 4 1 4 6.4051599642 -0.0000000000
|
|
1 4 2 4 0.6237444859 -0.0000000000
|
|
1 4 3 4 0.6237444859 -0.0000000000
|
|
|
|
2 4 1 4 0.6237444859 -0.0000000000
|
|
2 4 2 4 6.4051599642 -0.0000000000
|
|
2 4 3 4 0.6237444859 -0.0000000000
|
|
|
|
3 4 1 4 0.6237444859 -0.0000000000
|
|
3 4 2 4 0.6237444859 -0.0000000000
|
|
3 4 3 4 6.4051599642 -0.0000000000
|
|
|
|
Effective charges, in cartesian coordinates,
|
|
(from electric field response)
|
|
if specified in the inputs, charge neutrality has been imposed
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 4 2.3799030025 0.0000000000
|
|
2 1 1 4 0.1305253628 0.0000000000
|
|
3 1 1 4 0.1305253628 0.0000000000
|
|
1 2 1 4 -2.3799030025 0.0000000000
|
|
2 2 1 4 -0.1305253628 0.0000000000
|
|
3 2 1 4 -0.1305253628 0.0000000000
|
|
|
|
1 1 2 4 0.1305253628 0.0000000000
|
|
2 1 2 4 2.3799030025 0.0000000000
|
|
3 1 2 4 0.1305253628 0.0000000000
|
|
1 2 2 4 -0.1305253628 0.0000000000
|
|
2 2 2 4 -2.3799030025 0.0000000000
|
|
3 2 2 4 -0.1305253628 0.0000000000
|
|
|
|
1 1 3 4 0.1305253628 0.0000000000
|
|
2 1 3 4 0.1305253628 0.0000000000
|
|
3 1 3 4 2.3799030025 0.0000000000
|
|
1 2 3 4 -0.1305253628 0.0000000000
|
|
2 2 3 4 -0.1305253628 0.0000000000
|
|
3 2 3 4 -2.3799030025 0.0000000000
|
|
|
|
Rigid-atom elastic tensor , in cartesian coordinates,
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 5 1 5 0.0042640247 0.0000000000
|
|
1 5 1 6 -0.0002268886 0.0000000000
|
|
|
|
2 5 1 5 0.0012702389 0.0000000000
|
|
2 5 1 6 -0.0004206650 0.0000000000
|
|
|
|
3 5 1 5 0.0012702389 0.0000000000
|
|
3 5 1 6 -0.0004206650 0.0000000000
|
|
|
|
1 6 1 5 -0.0002268884 0.0000000000
|
|
1 6 1 6 0.0023520035 0.0000000000
|
|
|
|
2 6 1 5 -0.0004206663 0.0000000000
|
|
2 6 1 6 -0.0003012211 0.0000000000
|
|
|
|
3 6 1 5 -0.0004206663 0.0000000000
|
|
3 6 1 6 -0.0003012211 0.0000000000
|
|
|
|
Internal strain coupling parameters, in cartesian coordinates,
|
|
zero average net force deriv. has been imposed
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 5 -0.0518312719 0.0000000000
|
|
1 1 1 6 0.0637294157 0.0000000000
|
|
|
|
2 1 1 5 -0.0364513567 0.0000000000
|
|
2 1 1 6 -0.0473959605 0.0000000000
|
|
|
|
3 1 1 5 -0.0364513569 0.0000000000
|
|
3 1 1 6 -0.0473959605 0.0000000000
|
|
|
|
1 2 1 5 0.0518312719 0.0000000000
|
|
1 2 1 6 -0.0637294157 0.0000000000
|
|
|
|
2 2 1 5 0.0364513567 0.0000000000
|
|
2 2 1 6 0.0473959605 0.0000000000
|
|
|
|
3 2 1 5 0.0364513569 0.0000000000
|
|
3 2 1 6 0.0473959605 0.0000000000
|
|
|
|
Rigid-atom proper piezoelectric tensor, in cartesian coordinates,
|
|
(from strain response)
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 4 1 5 0.0007659794 0.0000000000
|
|
1 4 1 6 -0.0117011778 0.0000000000
|
|
|
|
2 4 1 5 -0.0010216504 0.0000000000
|
|
2 4 1 6 -0.0012196701 0.0000000000
|
|
|
|
3 4 1 5 -0.0010216504 0.0000000000
|
|
3 4 1 6 -0.0012196701 0.0000000000
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
acell 1.0300000000E+01 1.0300000000E+01 1.0300000000E+01 Bohr
|
|
amu 2.69815390E+01 3.09737620E+01
|
|
berryopt1 0
|
|
berryopt2 0
|
|
berryopt3 -2
|
|
berryopt4 0
|
|
diemac1 6.00000000E+00
|
|
diemac2 6.00000000E+00
|
|
diemac3 6.00000000E+00
|
|
diemac4 1.00000000E+00
|
|
diemix1 1.00000000E+00
|
|
diemix2 1.00000000E+00
|
|
diemix3 1.00000000E+00
|
|
diemix4 8.50000000E-01
|
|
ecut 4.00000000E+00 Hartree
|
|
etotal1 -8.6314873307E+00
|
|
etotal4 7.3890258721E-01
|
|
fcart1 1.8705624258E-03 1.8705624258E-03 1.8705624258E-03
|
|
-1.8705624258E-03 -1.8705624258E-03 -1.8705624258E-03
|
|
fcart4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
- fftalg 512
|
|
getddk1 0
|
|
getddk2 0
|
|
getddk3 0
|
|
getddk4 3
|
|
getden1 0
|
|
getden2 1
|
|
getden3 1
|
|
getden4 0
|
|
getwfk1 0
|
|
getwfk2 1
|
|
getwfk3 2
|
|
getwfk4 2
|
|
iscf1 7
|
|
iscf2 -2
|
|
iscf3 -2
|
|
iscf4 7
|
|
jdtset 1 2 3 4
|
|
kpt1 1.25000000E-01 1.25000000E-01 1.25000000E-01
|
|
3.75000000E-01 1.25000000E-01 1.25000000E-01
|
|
-3.75000000E-01 1.25000000E-01 1.25000000E-01
|
|
-1.25000000E-01 1.25000000E-01 1.25000000E-01
|
|
3.75000000E-01 3.75000000E-01 1.25000000E-01
|
|
-3.75000000E-01 3.75000000E-01 1.25000000E-01
|
|
-1.25000000E-01 3.75000000E-01 1.25000000E-01
|
|
-3.75000000E-01 -3.75000000E-01 1.25000000E-01
|
|
3.75000000E-01 3.75000000E-01 3.75000000E-01
|
|
-3.75000000E-01 3.75000000E-01 3.75000000E-01
|
|
kpt2 1.25000000E-01 1.25000000E-01 1.25000000E-01
|
|
3.75000000E-01 1.25000000E-01 1.25000000E-01
|
|
-3.75000000E-01 1.25000000E-01 1.25000000E-01
|
|
-1.25000000E-01 1.25000000E-01 1.25000000E-01
|
|
1.25000000E-01 3.75000000E-01 1.25000000E-01
|
|
3.75000000E-01 3.75000000E-01 1.25000000E-01
|
|
-3.75000000E-01 3.75000000E-01 1.25000000E-01
|
|
-1.25000000E-01 3.75000000E-01 1.25000000E-01
|
|
1.25000000E-01 -3.75000000E-01 1.25000000E-01
|
|
3.75000000E-01 -3.75000000E-01 1.25000000E-01
|
|
-3.75000000E-01 -3.75000000E-01 1.25000000E-01
|
|
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
|
|
1.25000000E-01 -1.25000000E-01 1.25000000E-01
|
|
3.75000000E-01 -1.25000000E-01 1.25000000E-01
|
|
-3.75000000E-01 -1.25000000E-01 1.25000000E-01
|
|
-1.25000000E-01 -1.25000000E-01 1.25000000E-01
|
|
1.25000000E-01 1.25000000E-01 3.75000000E-01
|
|
3.75000000E-01 1.25000000E-01 3.75000000E-01
|
|
-3.75000000E-01 1.25000000E-01 3.75000000E-01
|
|
-1.25000000E-01 1.25000000E-01 3.75000000E-01
|
|
1.25000000E-01 3.75000000E-01 3.75000000E-01
|
|
3.75000000E-01 3.75000000E-01 3.75000000E-01
|
|
-3.75000000E-01 3.75000000E-01 3.75000000E-01
|
|
-1.25000000E-01 3.75000000E-01 3.75000000E-01
|
|
1.25000000E-01 -3.75000000E-01 3.75000000E-01
|
|
3.75000000E-01 -3.75000000E-01 3.75000000E-01
|
|
-3.75000000E-01 -3.75000000E-01 3.75000000E-01
|
|
-1.25000000E-01 -3.75000000E-01 3.75000000E-01
|
|
1.25000000E-01 -1.25000000E-01 3.75000000E-01
|
|
3.75000000E-01 -1.25000000E-01 3.75000000E-01
|
|
-3.75000000E-01 -1.25000000E-01 3.75000000E-01
|
|
-1.25000000E-01 -1.25000000E-01 3.75000000E-01
|
|
1.25000000E-01 1.25000000E-01 -3.75000000E-01
|
|
3.75000000E-01 1.25000000E-01 -3.75000000E-01
|
|
-3.75000000E-01 1.25000000E-01 -3.75000000E-01
|
|
-1.25000000E-01 1.25000000E-01 -3.75000000E-01
|
|
1.25000000E-01 3.75000000E-01 -3.75000000E-01
|
|
3.75000000E-01 3.75000000E-01 -3.75000000E-01
|
|
-3.75000000E-01 3.75000000E-01 -3.75000000E-01
|
|
-1.25000000E-01 3.75000000E-01 -3.75000000E-01
|
|
1.25000000E-01 -3.75000000E-01 -3.75000000E-01
|
|
3.75000000E-01 -3.75000000E-01 -3.75000000E-01
|
|
-3.75000000E-01 -3.75000000E-01 -3.75000000E-01
|
|
-1.25000000E-01 -3.75000000E-01 -3.75000000E-01
|
|
1.25000000E-01 -1.25000000E-01 -3.75000000E-01
|
|
3.75000000E-01 -1.25000000E-01 -3.75000000E-01
|
|
-3.75000000E-01 -1.25000000E-01 -3.75000000E-01
|
|
-1.25000000E-01 -1.25000000E-01 -3.75000000E-01
|
|
1.25000000E-01 1.25000000E-01 -1.25000000E-01
|
|
3.75000000E-01 1.25000000E-01 -1.25000000E-01
|
|
-3.75000000E-01 1.25000000E-01 -1.25000000E-01
|
|
-1.25000000E-01 1.25000000E-01 -1.25000000E-01
|
|
1.25000000E-01 3.75000000E-01 -1.25000000E-01
|
|
3.75000000E-01 3.75000000E-01 -1.25000000E-01
|
|
-3.75000000E-01 3.75000000E-01 -1.25000000E-01
|
|
-1.25000000E-01 3.75000000E-01 -1.25000000E-01
|
|
1.25000000E-01 -3.75000000E-01 -1.25000000E-01
|
|
3.75000000E-01 -3.75000000E-01 -1.25000000E-01
|
|
-3.75000000E-01 -3.75000000E-01 -1.25000000E-01
|
|
-1.25000000E-01 -3.75000000E-01 -1.25000000E-01
|
|
1.25000000E-01 -1.25000000E-01 -1.25000000E-01
|
|
3.75000000E-01 -1.25000000E-01 -1.25000000E-01
|
|
-3.75000000E-01 -1.25000000E-01 -1.25000000E-01
|
|
-1.25000000E-01 -1.25000000E-01 -1.25000000E-01
|
|
kpt3 1.25000000E-01 1.25000000E-01 1.25000000E-01
|
|
3.75000000E-01 1.25000000E-01 1.25000000E-01
|
|
-3.75000000E-01 1.25000000E-01 1.25000000E-01
|
|
-1.25000000E-01 1.25000000E-01 1.25000000E-01
|
|
1.25000000E-01 3.75000000E-01 1.25000000E-01
|
|
3.75000000E-01 3.75000000E-01 1.25000000E-01
|
|
-3.75000000E-01 3.75000000E-01 1.25000000E-01
|
|
-1.25000000E-01 3.75000000E-01 1.25000000E-01
|
|
1.25000000E-01 -3.75000000E-01 1.25000000E-01
|
|
3.75000000E-01 -3.75000000E-01 1.25000000E-01
|
|
-3.75000000E-01 -3.75000000E-01 1.25000000E-01
|
|
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
|
|
1.25000000E-01 -1.25000000E-01 1.25000000E-01
|
|
3.75000000E-01 -1.25000000E-01 1.25000000E-01
|
|
-3.75000000E-01 -1.25000000E-01 1.25000000E-01
|
|
-1.25000000E-01 -1.25000000E-01 1.25000000E-01
|
|
1.25000000E-01 1.25000000E-01 3.75000000E-01
|
|
3.75000000E-01 1.25000000E-01 3.75000000E-01
|
|
-3.75000000E-01 1.25000000E-01 3.75000000E-01
|
|
-1.25000000E-01 1.25000000E-01 3.75000000E-01
|
|
1.25000000E-01 3.75000000E-01 3.75000000E-01
|
|
3.75000000E-01 3.75000000E-01 3.75000000E-01
|
|
-3.75000000E-01 3.75000000E-01 3.75000000E-01
|
|
-1.25000000E-01 3.75000000E-01 3.75000000E-01
|
|
1.25000000E-01 -3.75000000E-01 3.75000000E-01
|
|
3.75000000E-01 -3.75000000E-01 3.75000000E-01
|
|
-3.75000000E-01 -3.75000000E-01 3.75000000E-01
|
|
-1.25000000E-01 -3.75000000E-01 3.75000000E-01
|
|
1.25000000E-01 -1.25000000E-01 3.75000000E-01
|
|
3.75000000E-01 -1.25000000E-01 3.75000000E-01
|
|
-3.75000000E-01 -1.25000000E-01 3.75000000E-01
|
|
-1.25000000E-01 -1.25000000E-01 3.75000000E-01
|
|
1.25000000E-01 1.25000000E-01 -3.75000000E-01
|
|
3.75000000E-01 1.25000000E-01 -3.75000000E-01
|
|
-3.75000000E-01 1.25000000E-01 -3.75000000E-01
|
|
-1.25000000E-01 1.25000000E-01 -3.75000000E-01
|
|
1.25000000E-01 3.75000000E-01 -3.75000000E-01
|
|
3.75000000E-01 3.75000000E-01 -3.75000000E-01
|
|
-3.75000000E-01 3.75000000E-01 -3.75000000E-01
|
|
-1.25000000E-01 3.75000000E-01 -3.75000000E-01
|
|
1.25000000E-01 -3.75000000E-01 -3.75000000E-01
|
|
3.75000000E-01 -3.75000000E-01 -3.75000000E-01
|
|
-3.75000000E-01 -3.75000000E-01 -3.75000000E-01
|
|
-1.25000000E-01 -3.75000000E-01 -3.75000000E-01
|
|
1.25000000E-01 -1.25000000E-01 -3.75000000E-01
|
|
3.75000000E-01 -1.25000000E-01 -3.75000000E-01
|
|
-3.75000000E-01 -1.25000000E-01 -3.75000000E-01
|
|
-1.25000000E-01 -1.25000000E-01 -3.75000000E-01
|
|
1.25000000E-01 1.25000000E-01 -1.25000000E-01
|
|
3.75000000E-01 1.25000000E-01 -1.25000000E-01
|
|
-3.75000000E-01 1.25000000E-01 -1.25000000E-01
|
|
-1.25000000E-01 1.25000000E-01 -1.25000000E-01
|
|
1.25000000E-01 3.75000000E-01 -1.25000000E-01
|
|
3.75000000E-01 3.75000000E-01 -1.25000000E-01
|
|
-3.75000000E-01 3.75000000E-01 -1.25000000E-01
|
|
-1.25000000E-01 3.75000000E-01 -1.25000000E-01
|
|
1.25000000E-01 -3.75000000E-01 -1.25000000E-01
|
|
3.75000000E-01 -3.75000000E-01 -1.25000000E-01
|
|
-3.75000000E-01 -3.75000000E-01 -1.25000000E-01
|
|
-1.25000000E-01 -3.75000000E-01 -1.25000000E-01
|
|
1.25000000E-01 -1.25000000E-01 -1.25000000E-01
|
|
3.75000000E-01 -1.25000000E-01 -1.25000000E-01
|
|
-3.75000000E-01 -1.25000000E-01 -1.25000000E-01
|
|
-1.25000000E-01 -1.25000000E-01 -1.25000000E-01
|
|
kpt4 1.25000000E-01 1.25000000E-01 1.25000000E-01
|
|
3.75000000E-01 1.25000000E-01 1.25000000E-01
|
|
-3.75000000E-01 1.25000000E-01 1.25000000E-01
|
|
-1.25000000E-01 1.25000000E-01 1.25000000E-01
|
|
1.25000000E-01 3.75000000E-01 1.25000000E-01
|
|
3.75000000E-01 3.75000000E-01 1.25000000E-01
|
|
-3.75000000E-01 3.75000000E-01 1.25000000E-01
|
|
-1.25000000E-01 3.75000000E-01 1.25000000E-01
|
|
1.25000000E-01 -3.75000000E-01 1.25000000E-01
|
|
3.75000000E-01 -3.75000000E-01 1.25000000E-01
|
|
-3.75000000E-01 -3.75000000E-01 1.25000000E-01
|
|
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
|
|
1.25000000E-01 -1.25000000E-01 1.25000000E-01
|
|
3.75000000E-01 -1.25000000E-01 1.25000000E-01
|
|
-3.75000000E-01 -1.25000000E-01 1.25000000E-01
|
|
-1.25000000E-01 -1.25000000E-01 1.25000000E-01
|
|
1.25000000E-01 1.25000000E-01 3.75000000E-01
|
|
3.75000000E-01 1.25000000E-01 3.75000000E-01
|
|
-3.75000000E-01 1.25000000E-01 3.75000000E-01
|
|
-1.25000000E-01 1.25000000E-01 3.75000000E-01
|
|
1.25000000E-01 3.75000000E-01 3.75000000E-01
|
|
3.75000000E-01 3.75000000E-01 3.75000000E-01
|
|
-3.75000000E-01 3.75000000E-01 3.75000000E-01
|
|
-1.25000000E-01 3.75000000E-01 3.75000000E-01
|
|
1.25000000E-01 -3.75000000E-01 3.75000000E-01
|
|
3.75000000E-01 -3.75000000E-01 3.75000000E-01
|
|
-3.75000000E-01 -3.75000000E-01 3.75000000E-01
|
|
-1.25000000E-01 -3.75000000E-01 3.75000000E-01
|
|
1.25000000E-01 -1.25000000E-01 3.75000000E-01
|
|
3.75000000E-01 -1.25000000E-01 3.75000000E-01
|
|
-3.75000000E-01 -1.25000000E-01 3.75000000E-01
|
|
-1.25000000E-01 -1.25000000E-01 3.75000000E-01
|
|
1.25000000E-01 1.25000000E-01 -3.75000000E-01
|
|
3.75000000E-01 1.25000000E-01 -3.75000000E-01
|
|
-3.75000000E-01 1.25000000E-01 -3.75000000E-01
|
|
-1.25000000E-01 1.25000000E-01 -3.75000000E-01
|
|
1.25000000E-01 3.75000000E-01 -3.75000000E-01
|
|
3.75000000E-01 3.75000000E-01 -3.75000000E-01
|
|
-3.75000000E-01 3.75000000E-01 -3.75000000E-01
|
|
-1.25000000E-01 3.75000000E-01 -3.75000000E-01
|
|
1.25000000E-01 -3.75000000E-01 -3.75000000E-01
|
|
3.75000000E-01 -3.75000000E-01 -3.75000000E-01
|
|
-3.75000000E-01 -3.75000000E-01 -3.75000000E-01
|
|
-1.25000000E-01 -3.75000000E-01 -3.75000000E-01
|
|
1.25000000E-01 -1.25000000E-01 -3.75000000E-01
|
|
3.75000000E-01 -1.25000000E-01 -3.75000000E-01
|
|
-3.75000000E-01 -1.25000000E-01 -3.75000000E-01
|
|
-1.25000000E-01 -1.25000000E-01 -3.75000000E-01
|
|
1.25000000E-01 1.25000000E-01 -1.25000000E-01
|
|
3.75000000E-01 1.25000000E-01 -1.25000000E-01
|
|
-3.75000000E-01 1.25000000E-01 -1.25000000E-01
|
|
-1.25000000E-01 1.25000000E-01 -1.25000000E-01
|
|
1.25000000E-01 3.75000000E-01 -1.25000000E-01
|
|
3.75000000E-01 3.75000000E-01 -1.25000000E-01
|
|
-3.75000000E-01 3.75000000E-01 -1.25000000E-01
|
|
-1.25000000E-01 3.75000000E-01 -1.25000000E-01
|
|
1.25000000E-01 -3.75000000E-01 -1.25000000E-01
|
|
3.75000000E-01 -3.75000000E-01 -1.25000000E-01
|
|
-3.75000000E-01 -3.75000000E-01 -1.25000000E-01
|
|
-1.25000000E-01 -3.75000000E-01 -1.25000000E-01
|
|
1.25000000E-01 -1.25000000E-01 -1.25000000E-01
|
|
3.75000000E-01 -1.25000000E-01 -1.25000000E-01
|
|
-3.75000000E-01 -1.25000000E-01 -1.25000000E-01
|
|
-1.25000000E-01 -1.25000000E-01 -1.25000000E-01
|
|
kptopt1 1
|
|
kptopt2 3
|
|
kptopt3 3
|
|
kptopt4 3
|
|
kptrlatt 4 0 0 0 4 0 0 0 4
|
|
kptrlen 2.91327994E+01
|
|
P mkmem1 10
|
|
P mkmem2 64
|
|
P mkmem3 64
|
|
P mkmem4 64
|
|
P mkqmem1 10
|
|
P mkqmem2 64
|
|
P mkqmem3 64
|
|
P mkqmem4 64
|
|
P mk1mem1 10
|
|
P mk1mem2 64
|
|
P mk1mem3 64
|
|
P mk1mem4 64
|
|
natom 2
|
|
nband1 4
|
|
nband2 4
|
|
nband3 4
|
|
nband4 4
|
|
ndtset 4
|
|
ngfft 16 16 16
|
|
nkpt1 10
|
|
nkpt2 64
|
|
nkpt3 64
|
|
nkpt4 64
|
|
nstep 60
|
|
nsym 6
|
|
ntypat 2
|
|
occ1 2.000000 2.000000 2.000000 2.000000
|
|
occ4 2.000000 2.000000 2.000000 2.000000
|
|
optdriver1 0
|
|
optdriver2 0
|
|
optdriver3 0
|
|
optdriver4 1
|
|
prtpot1 0
|
|
prtpot2 0
|
|
prtpot3 0
|
|
prtpot4 1
|
|
prtvol 10
|
|
rfdir1 1 1 1
|
|
rfdir2 1 1 1
|
|
rfdir3 1 1 1
|
|
rfdir4 1 0 0
|
|
rfelfd1 0
|
|
rfelfd2 0
|
|
rfelfd3 0
|
|
rfelfd4 3
|
|
rfstrs1 0
|
|
rfstrs2 0
|
|
rfstrs3 0
|
|
rfstrs4 3
|
|
rprim 5.0000000000E-02 5.5000000000E-01 5.5000000000E-01
|
|
5.5000000000E-01 5.0000000000E-02 5.5000000000E-01
|
|
5.5000000000E-01 5.5000000000E-01 5.0000000000E-02
|
|
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
spgroup 160
|
|
strten1 6.5368100929E-04 6.5368100929E-04 6.5368100929E-04
|
|
1.6872453586E-04 1.6872453586E-04 1.6872453586E-04
|
|
strten4 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 0 1 0 0 0 0 1
|
|
0 0 1 1 0 0 0 1 0 1 0 0 0 0 1 0 1 0
|
|
0 1 0 0 0 1 1 0 0 0 0 1 0 1 0 1 0 0
|
|
tolwfr 1.00000000E-12
|
|
typat 1 2
|
|
wtk1 0.03125 0.09375 0.09375 0.09375 0.09375 0.18750
|
|
0.18750 0.09375 0.03125 0.09375
|
|
wtk2 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563
|
|
wtk3 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563
|
|
wtk4 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563
|
|
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.5670260089E+00 1.5670260089E+00 1.5670260089E+00
|
|
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.9612500000E+00 2.9612500000E+00 2.9612500000E+00
|
|
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
|
|
znucl 13.00000 15.00000
|
|
|
|
================================================================================
|
|
|
|
|
|
- Timing analysis has been suppressed with timopt=0
|
|
|
|
|
|
|
|
================================================================================
|
|
|
|
Suggested references for the acknowledgment of ABINIT usage.
|
|
|
|
The users of ABINIT have little formal obligations with respect to the ABINIT group
|
|
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
|
|
However, it is common practice in the scientific literature,
|
|
to acknowledge the efforts of people that have made the research possible.
|
|
In this spirit, please find below suggested citations of work written by ABINIT developers,
|
|
corresponding to implementations inside of ABINIT that you have used in the present run.
|
|
Note also that it will be of great value to readers of publications presenting these results,
|
|
to read papers enabling them to understand the theoretical formalism and details
|
|
of the ABINIT implementation.
|
|
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
|
|
-
|
|
- [1] Metric tensor formulation of strain in density-functional perturbation theory,
|
|
- D. R. Hamann, X. Wu, K. M. Rabe, and D. Vanderbilt, Phys. Rev. B71, 035117 (2005).
|
|
- Comment: Non-vanishing rfstrs. Strong suggestion to cite this paper in your publications.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#hamann2005
|
|
-
|
|
- [2] The Abinit project: Impact, environment and recent developments.
|
|
- Computer Phys. Comm. 248, 107042 (2020).
|
|
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
|
|
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
|
|
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
|
|
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
|
|
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
|
|
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
|
|
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
|
|
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
|
|
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
|
|
- Comment: the fifth generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
|
|
-
|
|
- [3] 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
|
|
-
|
|
- [4] 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
|
|
-
|
|
- [5] ABINIT: Overview, and focus on selected capabilities
|
|
- J. Chem. Phys. 152, 124102 (2020).
|
|
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
|
|
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
|
|
- G.Brunin, D.Caliste, M.Cote,
|
|
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
|
|
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
|
|
- A.Martin,
|
|
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
|
|
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
|
|
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
|
|
- Comment: a global overview of ABINIT, with focus on selected capabilities .
|
|
- Note that a version of this paper, that is not formatted for J. Chem. Phys
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
|
|
-
|
|
- [6] Recent developments in the ABINIT software package.
|
|
- Computer Phys. Comm. 205, 106 (2016).
|
|
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
|
|
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
|
|
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
|
|
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
|
|
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
|
|
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
|
|
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
|
|
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
|
|
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
|
|
- B.Xu, A.Zhou, J.W.Zwanziger.
|
|
- Comment: the fourth generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
|
|
-
|
|
- Proc. 0 individual time (sec): cpu= 3.0 wall= 4.6
|
|
|
|
================================================================================
|
|
|
|
Calculation completed.
|
|
.Delivered 12 WARNINGs and 24 COMMENTs to log file.
|
|
+Overall time at end (sec) : cpu= 3.0 wall= 4.6
|