mirror of https://github.com/abinit/abinit.git
1321 lines
75 KiB
Plaintext
1321 lines
75 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 19h40 )
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- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI10/paral_t92_MPI10/t92.abi
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- output file -> t92_MPI10.abo
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- root for input files -> t92_MPI10i
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- root for output files -> t92_MPI10o
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DATASET 1 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 1.
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intxc = 0 ionmov = 0 iscf = 17 lmnmax = 32
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lnmax = 8 mgfft = 20 mpssoang = 4 mqgrid = 3001
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natom = 1 nloc_mem = 2 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 48 n1xccc = 1 ntypat = 1
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occopt = 3 xclevel = 1
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- mband = 17 mffmem = 1 mkmem = 1
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mpw = 295 nfft = 8000 nkpt = 10
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 40 nfftf = 64000
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================================================================================
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P This job should need less than 22.271 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.767 Mbytes ; DEN or POT disk file : 0.490 Mbytes.
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================================================================================
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DATASET 2 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 2.
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intxc = 0 ionmov = 0 iscf = 17 lmnmax = 32
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lnmax = 8 mgfft = 20 mpssoang = 4 mqgrid = 3001
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natom = 1 nloc_mem = 2 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 48 n1xccc = 1 ntypat = 1
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occopt = 3 xclevel = 1
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- mband = 17 mffmem = 1 mkmem = 1
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mpw = 295 nfft = 8000 nkpt = 10
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 40 nfftf = 64000
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================================================================================
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P This job should need less than 22.271 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.767 Mbytes ; DEN or POT disk file : 0.490 Mbytes.
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================================================================================
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--------------------------------------------------------------------------------
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------------- Echo of variables that govern the present computation ------------
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--------------------------------------------------------------------------------
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-
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- outvars: echo of selected default values
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- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 10
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-
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- outvars: echo of global parameters not present in the input file
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- max_nthreads = 0
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-
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-outvars: echo values of preprocessed input variables --------
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acell 9.1274000000E+00 9.1274000000E+00 9.1274000000E+00 Bohr
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amu 1.40115000E+02
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diemix 1.00000000E-01
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dmatpuopt 1
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dmftbandf1 0
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dmftbandf2 17
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dmftbandi1 0
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dmftbandi2 5
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dmft_iter1 0
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dmft_iter2 1
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dmft_mxsf1 3.0000000000E-01
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dmft_mxsf2 1.0000000000E-01
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dmft_nwli1 0
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dmft_nwli2 10000
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dmft_nwlo1 0
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dmft_nwlo2 100
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dmft_occnd_imag1 1
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dmft_occnd_imag2 0
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dmft_read_occnd1 0
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dmft_read_occnd2 1
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dmft_rslf1 0
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dmft_rslf2 1
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ecut 1.00000000E+01 Hartree
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- fftalg 112
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getwfk -1
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ixc 7
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jdtset 1 2
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kpt -1.25000000E-01 -2.50000000E-01 0.00000000E+00
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-1.25000000E-01 5.00000000E-01 0.00000000E+00
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-2.50000000E-01 -3.75000000E-01 0.00000000E+00
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-1.25000000E-01 -3.75000000E-01 1.25000000E-01
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-1.25000000E-01 2.50000000E-01 0.00000000E+00
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-2.50000000E-01 3.75000000E-01 0.00000000E+00
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-3.75000000E-01 5.00000000E-01 0.00000000E+00
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-2.50000000E-01 5.00000000E-01 1.25000000E-01
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-1.25000000E-01 0.00000000E+00 0.00000000E+00
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-3.75000000E-01 0.00000000E+00 0.00000000E+00
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kptopt 4
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kptrlatt 4 -4 4 -4 4 4 -4 -4 4
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kptrlen 3.65096000E+01
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lpawu 3
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P mkmem 1
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natom 1
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nband 17
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ndtset 2
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ngfft 20 20 20
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ngfftdg 40 40 40
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nkpt 10
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nstep1 30
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nstep2 2
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nsym 48
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ntypat 1
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occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000
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occopt 3
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optforces1 2
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optforces2 0
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- paral_atom 0
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pawecutdg 4.00000000E+01 Hartree
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pawprtvol 3
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prtvol 4
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rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
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5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
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5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
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shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
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spgroup 225
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symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
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0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
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-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
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0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
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-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
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0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
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1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
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0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
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-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
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0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
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1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
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0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
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1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
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0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
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-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
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0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
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0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
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1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
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0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
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-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
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0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
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1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
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0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
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-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
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tolvrs 1.00000000E-10
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tsmear 1.73918086E-03 Hartree
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typat 1
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upawu1 0.00000000E+00 Hartree
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upawu2 2.20495952E-01 Hartree
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usedmft1 0
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usedmft2 1
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usepawu1 1
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usepawu2 10
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useylm 1
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wtk 0.09375 0.09375 0.09375 0.18750 0.09375 0.09375
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0.09375 0.18750 0.03125 0.03125
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znucl 58.00000
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================================================================================
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chkinp: Checking input parameters for consistency, jdtset= 1.
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chkinp: Checking input parameters for consistency, jdtset= 2.
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================================================================================
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== DATASET 1 ==================================================================
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- mpi_nproc: 10, omp_nthreads: -1 (-1 if OMP is not activated)
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--- !DatasetInfo
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iteration_state: {dtset: 1, }
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dimensions: {natom: 1, nkpt: 10, mband: 17, nsppol: 1, nspinor: 1, nspden: 1, mpw: 295, }
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cutoff_energies: {ecut: 10.0, pawecutdg: 40.0, }
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electrons: {nelect: 1.20000000E+01, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 1.73918086E-03, }
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meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
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...
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Exchange-correlation functional for the present dataset will be:
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LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
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Citation for XC functional:
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J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
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Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
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R(1)= 0.0000000 4.5637000 4.5637000 G(1)= -0.1095602 0.1095602 0.1095602
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R(2)= 4.5637000 0.0000000 4.5637000 G(2)= 0.1095602 -0.1095602 0.1095602
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R(3)= 4.5637000 4.5637000 0.0000000 G(3)= 0.1095602 0.1095602 -0.1095602
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Unit cell volume ucvol= 1.9009962E+02 bohr^3
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Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
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Coarse grid specifications (used for wave-functions):
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getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20
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ecut(hartree)= 10.000 => boxcut(ratio)= 2.17687
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Fine grid specifications (used for densities):
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getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 40 40 40
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ecut(hartree)= 40.000 => boxcut(ratio)= 2.17687
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--- Pseudopotential description ------------------------------------------------
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- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/58ce.paw
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- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/58ce.paw
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- Paw atomic data for element Ce - Generated by AtomPAW + AtomPAW2Abinit v3.2.1
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- 58.00000 12.00000 20090603 znucl, zion, pspdat
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7 7 3 0 511 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
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Pseudopotential format is: paw4
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basis_size (lnmax)= 8 (lmn_size= 32), orbitals= 0 0 1 1 2 2 3 3
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Spheres core radius: rc_sph= 2.51255760
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4 radial meshes are used:
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- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 511 , AA= 0.30755E-03 BB= 0.17838E-01
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- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 506 , AA= 0.30755E-03 BB= 0.17838E-01
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- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 534 , AA= 0.30755E-03 BB= 0.17838E-01
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- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size= 583 , AA= 0.30755E-03 BB= 0.17838E-01
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Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
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Radius for shape functions = sphere core radius
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Radial grid used for partial waves is grid 1
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Radial grid used for projectors is grid 2
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Radial grid used for (t)core density is grid 3
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Radial grid used for Vloc is grid 4
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Radial grid used for pseudo valence density is grid 4
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Compensation charge density is taken into account in XC energy/potential
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pspatm: atomic psp has been read and splines computed
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3.12151005E+02 ecore*ucvol(ha*bohr**3)
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--------------------------------------------------------------------------------
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P newkpt: treating 17 bands with npw= 295 for ikpt= 1 by node 0
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P newkpt: treating 17 bands with npw= 283 for ikpt= 2 by node 1
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P newkpt: treating 17 bands with npw= 292 for ikpt= 3 by node 2
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P newkpt: treating 17 bands with npw= 288 for ikpt= 4 by node 3
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P newkpt: treating 17 bands with npw= 292 for ikpt= 5 by node 4
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P newkpt: treating 17 bands with npw= 286 for ikpt= 6 by node 5
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P newkpt: treating 17 bands with npw= 286 for ikpt= 7 by node 6
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P newkpt: treating 17 bands with npw= 286 for ikpt= 8 by node 7
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P newkpt: treating 17 bands with npw= 295 for ikpt= 9 by node 8
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P newkpt: treating 17 bands with npw= 287 for ikpt= 10 by node 9
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_setup2: Arith. and geom. avg. npw (full set) are 288.375 288.353
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******************************************
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DFT+U Method used: FLL
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******************************************
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================================================================================
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--- !BeginCycle
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iteration_state: {dtset: 1, }
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solver: {iscf: 17, nstep: 30, nline: 4, wfoptalg: 10, }
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tolerances: {tolvrs: 1.00E-10, }
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...
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iter Etot(hartree) deltaE(h) residm nres2
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ETOT 1 -39.452643034284 -3.945E+01 1.509E-01 9.046E+00
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ETOT 2 -39.498465745941 -4.582E-02 1.503E-03 2.538E+00
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ETOT 3 -39.494732288563 3.733E-03 2.595E-03 1.982E-01
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ETOT 4 -39.494641079540 9.121E-05 5.017E-04 8.303E-02
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ETOT 5 -39.493983380604 6.577E-04 4.668E-04 1.076E-01
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ETOT 6 -39.493778383684 2.050E-04 1.228E-03 1.121E-02
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ETOT 7 -39.493874404289 -9.602E-05 1.340E-04 2.588E-02
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ETOT 8 -39.493820025734 5.438E-05 3.073E-04 1.469E-04
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ETOT 9 -39.493824546011 -4.520E-06 5.532E-05 3.471E-05
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ETOT 10 -39.493825777931 -1.232E-06 7.773E-05 1.147E-04
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ETOT 11 -39.493823843302 1.935E-06 4.320E-05 2.210E-04
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ETOT 12 -39.493823853654 -1.035E-08 2.470E-05 2.929E-04
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ETOT 13 -39.493823419922 4.337E-07 1.484E-05 7.609E-04
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ETOT 14 -39.493823040056 3.799E-07 8.539E-06 6.142E-04
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ETOT 15 -39.493822988360 5.170E-08 5.602E-06 6.226E-04
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ETOT 16 -39.493823106957 -1.186E-07 3.193E-06 6.048E-04
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ETOT 17 -39.493822783878 3.231E-07 2.093E-06 2.178E-05
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ETOT 18 -39.493822400497 3.834E-07 7.096E-07 4.086E-06
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ETOT 19 -39.493822487730 -8.723E-08 1.241E-06 8.812E-06
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ETOT 20 -39.493822464615 2.312E-08 4.383E-07 3.408E-06
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ETOT 21 -39.493822452110 1.251E-08 4.764E-07 1.831E-07
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ETOT 22 -39.493822450913 1.196E-09 1.802E-07 3.015E-07
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ETOT 23 -39.493822447700 3.213E-09 1.848E-07 2.487E-06
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ETOT 24 -39.493822449601 -1.901E-09 7.498E-08 3.198E-07
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ETOT 25 -39.493822448630 9.712E-10 7.616E-08 1.587E-07
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ETOT 26 -39.493822448097 5.322E-10 2.997E-08 5.017E-08
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ETOT 27 -39.493822447962 1.351E-10 3.051E-08 4.327E-08
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ETOT 28 -39.493822448108 -1.460E-10 1.215E-08 2.159E-08
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ETOT 29 -39.493822447822 2.867E-10 1.213E-08 1.591E-07
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ETOT 30 -39.493822448101 -2.799E-10 4.858E-09 3.526E-09
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Cartesian components of stress tensor (hartree/bohr^3)
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sigma(1 1)= 2.70375654E-04 sigma(3 2)= 0.00000000E+00
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sigma(2 2)= 2.70375654E-04 sigma(3 1)= 0.00000000E+00
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sigma(3 3)= 2.70375654E-04 sigma(2 1)= 0.00000000E+00
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scprqt: WARNING -
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nstep= 30 was not enough SCF cycles to converge;
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density residual= 3.526E-09 exceeds tolvrs= 1.000E-10
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--- !ResultsGS
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iteration_state: {dtset: 1, }
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comment : Summary of ground state results
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lattice_vectors:
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- [ 0.0000000, 4.5637000, 4.5637000, ]
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- [ 4.5637000, 0.0000000, 4.5637000, ]
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- [ 4.5637000, 4.5637000, 0.0000000, ]
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lattice_lengths: [ 6.45405, 6.45405, 6.45405, ]
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lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
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lattice_volume: 1.9009962E+02
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convergence: {deltae: -2.799E-10, res2: 3.526E-09, residm: 4.858E-09, diffor: null, }
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etotal : -3.94938224E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 3.95196261E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 2.70375654E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 2.70375654E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 2.70375654E-04, ]
|
|
pressure_GPa: -7.9547E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ce]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.51256 9.15117161
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = -0.474044073320671
|
|
Compensation charge over fine fft grid = -0.474042557851879
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
2.47064 -0.82040 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.82040 0.27771 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.61943 0.00000 0.00000 -0.60611 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.61943 0.00000 0.00000 -0.60611 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.61943 0.00000 0.00000 -0.60611 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.60611 0.00000 0.00000 0.80036 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.60611 0.00000 0.00000 0.80036 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.60611 0.00000 0.00000 0.80036 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.13351 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.13351 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.13347 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.13351 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
1.97459 -0.06661 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.06661 1.12542 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 1.96160 0.00000 0.00000 -0.00531 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 1.96160 0.00000 0.00000 -0.00531 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 1.96160 0.00000 0.00000 -0.00531 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00531 0.00000 0.00000 0.00550 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00531 0.00000 0.00000 0.00550 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00531 0.00000 0.00000 0.00550 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.46803 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.46803 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.39330 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.46803 ...
|
|
... only 12 components have been written...
|
|
|
|
"PAW+U" part of augmentation waves occupancies Rhoij:
|
|
L=3 ONLY
|
|
0.14612 0.00000 0.07586 0.00000 0.00000 0.00000 0.00000 0.01441 0.00000 0.00743 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.29394 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03111 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.07586 0.00000 0.10694 0.00000 0.00000 0.00000 0.00000 0.00743 0.00000 0.01058 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.20488 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02017 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.10694 0.00000 -0.07586 0.00000 0.00000 0.00000 0.00000 0.01058 0.00000 -0.00743
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.04818 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00482 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.07586 0.00000 0.14612 0.00000 0.00000 0.00000 0.00000 -0.00743 0.00000 0.01441
|
|
0.01441 0.00000 0.00743 0.00000 0.00000 0.00000 0.00000 0.00178 0.00000 0.00072 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.03111 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00372 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00743 0.00000 0.01058 0.00000 0.00000 0.00000 0.00000 0.00072 0.00000 0.00141 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.02017 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00234 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.01058 0.00000 -0.00743 0.00000 0.00000 0.00000 0.00000 0.00141 0.00000 -0.00072
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00482 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00085 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00743 0.00000 0.01441 0.00000 0.00000 0.00000 0.00000 -0.00072 0.00000 0.00178
|
|
|
|
---------- DFT+U DATA ---------------------------------------------------
|
|
|
|
====== For Atom 1, occupations for correlated orbitals. lpawu = 3
|
|
|
|
|
|
== Occupation matrix for correlated orbitals:
|
|
|
|
Up component only...
|
|
0.06428 0.00000 0.03338 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.12878 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.03338 0.00000 0.04704 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.09014 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.04704 0.00000 -0.03338
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.02118 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.03338 0.00000 0.06428
|
|
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 32.669E-12; max= 48.577E-10
|
|
-0.1250 -0.2500 0.0000 1 1.47268E-11 kpt; spin; max resid(k); each band:
|
|
2.21E-12 1.14E-13 9.25E-14 4.97E-14 6.05E-12 1.47E-11 3.15E-12 2.38E-13
|
|
4.12E-13 1.32E-12 2.03E-12 2.19E-13 1.11E-11 1.36E-11 1.22E-11 1.11E-11
|
|
5.14E-12
|
|
-0.1250 0.5000 0.0000 1 1.51607E-11 kpt; spin; max resid(k); each band:
|
|
1.24E-12 2.87E-13 1.15E-13 1.22E-13 2.92E-12 6.32E-12 3.98E-13 1.66E-14
|
|
9.32E-13 3.50E-12 3.56E-13 3.12E-14 1.16E-11 1.52E-11 8.10E-12 6.38E-14
|
|
4.69E-12
|
|
-0.2500 -0.3750 0.0000 1 1.97630E-11 kpt; spin; max resid(k); each band:
|
|
1.68E-12 2.01E-13 1.00E-13 1.25E-13 6.02E-12 1.02E-11 6.78E-12 1.07E-13
|
|
1.16E-12 2.40E-12 9.48E-14 5.78E-14 2.19E-12 1.98E-11 1.09E-11 8.32E-12
|
|
2.37E-12
|
|
-0.1250 -0.3750 0.1250 1 1.96641E-11 kpt; spin; max resid(k); each band:
|
|
1.57E-12 2.67E-13 1.20E-13 9.14E-14 1.20E-11 1.35E-11 9.23E-12 2.15E-13
|
|
1.87E-12 1.61E-12 1.52E-13 1.27E-12 7.96E-12 1.97E-11 1.15E-11 7.51E-12
|
|
5.31E-13
|
|
-0.1250 0.2500 0.0000 1 1.76439E-11 kpt; spin; max resid(k); each band:
|
|
1.93E-12 2.05E-13 9.82E-14 6.19E-14 1.05E-11 4.69E-12 1.11E-11 1.57E-12
|
|
3.15E-12 6.41E-13 1.29E-12 4.44E-14 1.76E-11 1.32E-11 1.39E-11 1.11E-11
|
|
3.76E-12
|
|
-0.2500 0.3750 0.0000 1 1.75486E-11 kpt; spin; max resid(k); each band:
|
|
2.06E-12 1.97E-13 1.18E-13 1.04E-13 8.70E-12 1.75E-11 1.95E-12 5.72E-13
|
|
1.91E-12 6.72E-12 2.23E-14 1.34E-12 8.13E-12 1.28E-11 1.20E-11 6.53E-12
|
|
1.42E-11
|
|
-0.3750 0.5000 0.0000 1 1.00697E-11 kpt; spin; max resid(k); each band:
|
|
7.90E-13 2.59E-13 1.58E-13 1.96E-13 1.33E-12 2.23E-12 4.29E-14 4.65E-13
|
|
2.67E-13 9.10E-13 4.66E-15 5.20E-14 6.13E-14 1.01E-11 6.16E-12 2.10E-13
|
|
5.48E-12
|
|
-0.2500 0.5000 0.1250 1 4.85768E-09 kpt; spin; max resid(k); each band:
|
|
1.17E-12 2.56E-13 1.47E-13 1.20E-13 5.48E-12 1.37E-11 7.71E-12 5.32E-13
|
|
9.34E-13 1.15E-12 3.69E-14 4.93E-13 3.92E-12 1.73E-11 1.12E-11 5.04E-12
|
|
4.86E-09
|
|
-0.1250 0.0000 0.0000 1 1.20455E-11 kpt; spin; max resid(k); each band:
|
|
2.42E-12 1.41E-13 3.21E-14 3.21E-14 2.11E-12 2.73E-12 6.24E-14 1.21E-13
|
|
1.21E-13 2.26E-12 2.26E-12 1.45E-14 1.04E-11 1.20E-11 1.20E-11 3.98E-12
|
|
3.98E-12
|
|
-0.3750 0.0000 0.0000 1 1.15765E-11 kpt; spin; max resid(k); each band:
|
|
1.67E-12 2.18E-13 9.89E-14 9.89E-14 3.26E-12 6.20E-14 2.68E-13 2.68E-13
|
|
2.18E-12 1.79E-12 1.79E-12 1.40E-14 1.02E-11 1.02E-11 1.16E-11 4.51E-12
|
|
4.51E-12
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 9.127400000000 9.127400000000 9.127400000000 bohr
|
|
= 4.830012053684 4.830012053684 4.830012053684 angstroms
|
|
prteigrs : about to open file t92_MPI10o_DS1_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.39520 Average Vxc (hartree)= -0.40292
|
|
Eigenvalues (hartree) for nkpt= 10 k points:
|
|
kpt# 1, nband= 17, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
|
|
-0.87333 -0.23563 -0.20607 -0.20468 0.34345 0.37681 0.39815 0.41237
|
|
0.41254 0.41691 0.41805 0.42637 0.44457 0.48815 0.50420 0.54862
|
|
0.60528
|
|
occupation numbers for kpt# 1
|
|
2.00000 2.00000 2.00000 2.00000 2.00000 1.99995 0.30970 0.00010
|
|
0.00009 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000
|
|
kpt# 2, nband= 17, wtk= 0.09375, kpt= -0.1250 0.5000 0.0000 (reduced coord)
|
|
-0.86425 -0.28096 -0.21648 -0.21043 0.33984 0.38362 0.40742 0.40979
|
|
0.41909 0.42144 0.42570 0.42582 0.44341 0.47693 0.51929 0.67365
|
|
0.69284
|
|
occupation numbers for kpt# 2
|
|
2.00000 2.00000 2.00000 2.00000 2.00000 1.99744 0.00177 0.00045
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000
|
|
kpt# 3, nband= 17, wtk= 0.09375, kpt= -0.2500 -0.3750 0.0000 (reduced coord)
|
|
-0.86600 -0.26008 -0.22083 -0.21750 0.34071 0.35714 0.40606 0.41376
|
|
0.41525 0.41910 0.41981 0.42132 0.43192 0.50070 0.55901 0.62662
|
|
0.65897
|
|
occupation numbers for kpt# 3
|
|
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00386 0.00005
|
|
0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000
|
|
kpt# 4, nband= 17, wtk= 0.18750, kpt= -0.1250 -0.3750 0.1250 (reduced coord)
|
|
-0.86435 -0.26773 -0.22997 -0.21257 0.36435 0.37830 0.39850 0.41121
|
|
0.41442 0.42131 0.42292 0.42762 0.44488 0.46215 0.52738 0.61674
|
|
0.73022
|
|
occupation numbers for kpt# 4
|
|
2.00000 2.00000 2.00000 2.00000 2.00000 1.99988 0.25984 0.00020
|
|
0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000
|
|
kpt# 5, nband= 17, wtk= 0.09375, kpt= -0.1250 0.2500 0.0000 (reduced coord)
|
|
-0.86964 -0.25548 -0.21523 -0.20219 0.35176 0.39173 0.39796 0.41082
|
|
0.41413 0.41652 0.41847 0.42871 0.45873 0.47167 0.49380 0.55890
|
|
0.65775
|
|
occupation numbers for kpt# 5
|
|
2.00000 2.00000 2.00000 2.00000 2.00000 1.76072 0.33929 0.00025
|
|
0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000
|
|
kpt# 6, nband= 17, wtk= 0.09375, kpt= -0.2500 0.3750 0.0000 (reduced coord)
|
|
-0.86210 -0.26954 -0.24235 -0.21392 0.35089 0.39419 0.40613 0.40955
|
|
0.41534 0.41988 0.42639 0.42801 0.43720 0.48235 0.52379 0.63017
|
|
0.73662
|
|
occupation numbers for kpt# 6
|
|
2.00000 2.00000 2.00000 2.00000 2.00000 1.28029 0.00371 0.00052
|
|
0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000
|
|
kpt# 7, nband= 17, wtk= 0.09375, kpt= -0.3750 0.5000 0.0000 (reduced coord)
|
|
-0.86063 -0.27421 -0.23318 -0.22517 0.31312 0.34000 0.41110 0.41224
|
|
0.41418 0.41739 0.42322 0.42342 0.42579 0.56832 0.62171 0.68992
|
|
0.73233
|
|
occupation numbers for kpt# 7
|
|
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00021 0.00011
|
|
0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000
|
|
kpt# 8, nband= 17, wtk= 0.18750, kpt= -0.2500 0.5000 0.1250 (reduced coord)
|
|
-0.86057 -0.26613 -0.24589 -0.22444 0.34467 0.38381 0.40199 0.40860
|
|
0.41611 0.41681 0.42535 0.42815 0.43184 0.48587 0.56222 0.66858
|
|
0.79459
|
|
occupation numbers for kpt# 8
|
|
2.00000 2.00000 2.00000 2.00000 2.00000 1.99714 0.03944 0.00090
|
|
0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000
|
|
kpt# 9, nband= 17, wtk= 0.03125, kpt= -0.1250 0.0000 0.0000 (reduced coord)
|
|
-0.87835 -0.21121 -0.19750 -0.19750 0.30424 0.38511 0.40602 0.40881
|
|
0.40881 0.42280 0.42280 0.43127 0.45643 0.47329 0.47329 0.56681
|
|
0.56681
|
|
occupation numbers for kpt# 9
|
|
2.00000 2.00000 2.00000 2.00000 2.00000 1.99397 0.00396 0.00080
|
|
0.00080 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000
|
|
kpt# 10, nband= 17, wtk= 0.03125, kpt= -0.3750 0.0000 0.0000 (reduced coord)
|
|
-0.86738 -0.27450 -0.20557 -0.20557 0.32622 0.39478 0.40997 0.40997
|
|
0.41624 0.42010 0.42010 0.43177 0.45969 0.45969 0.51943 0.63566
|
|
0.63566
|
|
occupation numbers for kpt# 10
|
|
2.00000 2.00000 2.00000 2.00000 2.00000 1.11892 0.00041 0.00041
|
|
0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000
|
|
Total charge density [el/Bohr^3]
|
|
) Maximum= 3.7294E-01 at reduced coord. 0.9500 0.9500 0.9750
|
|
)Next maximum= 3.7294E-01 at reduced coord. 0.1250 0.9500 0.9750
|
|
) Minimum= 1.5863E-02 at reduced coord. 0.5000 0.5000 0.5000
|
|
)Next minimum= 1.5865E-02 at reduced coord. 0.5000 0.5000 0.4750
|
|
Integrated= 1.2000E+01
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 1, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 9.78083650083289E+00
|
|
hartree : 4.75295847290564E+00
|
|
xc : -5.15431737785130E+00
|
|
Ewald energy : -3.61669335556889E+01
|
|
psp_core : 1.64203904117002E+00
|
|
local_psp : -2.22204186249549E+01
|
|
spherical_terms : 7.87305294515894E+00
|
|
internal : -3.94927825984276E+01
|
|
'-kT*entropy' : -1.04485191063912E-03
|
|
total_energy : -3.94938274503383E+01
|
|
total_energy_eV : -1.07468169885176E+03
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 1, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : -1.69444181118520E+00
|
|
Ewald energy : -3.61669335556889E+01
|
|
psp_core : 1.64203904117002E+00
|
|
xc_dc : -3.18794722383515E+00
|
|
spherical_terms : -8.54940466515339E-02
|
|
internal : -3.94927775961908E+01
|
|
'-kT*entropy' : -1.04485191063912E-03
|
|
total_energy_dc : -3.94938224481014E+01
|
|
total_energy_dc_eV : -1.07468156273397E+03
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.70375654E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.70375654E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.70375654E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -7.9547E+00 GPa]
|
|
- sigma(1 1)= 7.95472504E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 7.95472504E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 7.95472504E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 2 ==================================================================
|
|
- mpi_nproc: 10, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 2, }
|
|
dimensions: {natom: 1, nkpt: 10, mband: 17, nsppol: 1, nspinor: 1, nspden: 1, mpw: 295, }
|
|
cutoff_energies: {ecut: 10.0, pawecutdg: 40.0, }
|
|
electrons: {nelect: 1.20000000E+01, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 1.73918086E-03, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
|
|
Citation for XC functional:
|
|
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 4.5637000 4.5637000 G(1)= -0.1095602 0.1095602 0.1095602
|
|
R(2)= 4.5637000 0.0000000 4.5637000 G(2)= 0.1095602 -0.1095602 0.1095602
|
|
R(3)= 4.5637000 4.5637000 0.0000000 G(3)= 0.1095602 0.1095602 -0.1095602
|
|
Unit cell volume ucvol= 1.9009962E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
Coarse grid specifications (used for wave-functions):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.17687
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 40 40 40
|
|
ecut(hartree)= 40.000 => boxcut(ratio)= 2.17687
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t92_MPI10o_DS1_WFK
|
|
P newkpt: treating 17 bands with npw= 295 for ikpt= 1 by node 0
|
|
P newkpt: treating 17 bands with npw= 283 for ikpt= 2 by node 1
|
|
P newkpt: treating 17 bands with npw= 292 for ikpt= 3 by node 2
|
|
P newkpt: treating 17 bands with npw= 288 for ikpt= 4 by node 3
|
|
P newkpt: treating 17 bands with npw= 292 for ikpt= 5 by node 4
|
|
P newkpt: treating 17 bands with npw= 286 for ikpt= 6 by node 5
|
|
P newkpt: treating 17 bands with npw= 286 for ikpt= 7 by node 6
|
|
P newkpt: treating 17 bands with npw= 286 for ikpt= 8 by node 7
|
|
P newkpt: treating 17 bands with npw= 295 for ikpt= 9 by node 8
|
|
P newkpt: treating 17 bands with npw= 287 for ikpt= 10 by node 9
|
|
_setup2: Arith. and geom. avg. npw (full set) are 288.375 288.353
|
|
|
|
- ( number of procs used in dmft ) = 10
|
|
|
|
|
|
******************************************
|
|
DFT+DMFT Method is used
|
|
******************************************
|
|
|
|
DMFT uses the Continuous Time Quantum Monte Carlo solver of ABINIT
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 2, }
|
|
solver: {iscf: 17, nstep: 2, nline: 4, wfoptalg: 10, }
|
|
tolerances: {tolvrs: 1.00E-10, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2
|
|
(Edmft 1 0.01822369808)
|
|
|
|
== The DFT+DMFT occupation matrix for correlated electrons is ==
|
|
|
|
-------> For Correlated Atom 1
|
|
|
|
-- polarization spin component 1
|
|
0.06886 -0.00000 0.03325 0.00000 -0.00000 0.00000 0.00000
|
|
-0.00000 0.13590 -0.00000 -0.00000 0.00000 -0.00000 0.00000
|
|
0.03325 -0.00000 0.05169 0.00000 0.00000 0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 0.09461 -0.00000 0.00000 -0.00000
|
|
-0.00000 -0.00000 0.00000 -0.00000 0.05169 0.00000 -0.03325
|
|
-0.00000 0.00000 -0.00000 -0.00000 0.00000 0.02593 -0.00000
|
|
0.00000 0.00000 0.00000 -0.00000 -0.03325 0.00000 0.06886
|
|
|
|
ETOT 1 -39.469034136337 -3.947E+01 1.974E-09 5.240E-04
|
|
(Edmft 2 0.01793924706)
|
|
|
|
== The DFT+DMFT occupation matrix for correlated electrons is ==
|
|
|
|
-------> For Correlated Atom 1
|
|
|
|
-- polarization spin component 1
|
|
0.06849 -0.00000 0.03097 0.00000 -0.00000 0.00000 0.00000
|
|
-0.00000 0.13325 0.00000 -0.00000 0.00000 0.00000 0.00000
|
|
0.03097 0.00000 0.05250 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.09248 -0.00000 0.00000 -0.00000
|
|
0.00000 -0.00000 0.00000 0.00000 0.05250 -0.00000 -0.03097
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 0.02851 -0.00000
|
|
0.00000 0.00000 -0.00000 -0.00000 -0.03097 0.00000 0.06849
|
|
|
|
ETOT 2 -39.465791034972 3.243E-03 2.148E-09 1.449E-03
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 4.17687315E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 4.17687315E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 4.17687315E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 2 was not enough SCF cycles to converge;
|
|
density residual= 1.449E-03 exceeds tolvrs= 1.000E-10
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 2, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 4.5637000, 4.5637000, ]
|
|
- [ 4.5637000, 0.0000000, 4.5637000, ]
|
|
- [ 4.5637000, 4.5637000, 0.0000000, ]
|
|
lattice_lengths: [ 6.45405, 6.45405, 6.45405, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.9009962E+02
|
|
convergence: {deltae: 3.243E-03, res2: 1.449E-03, residm: 2.148E-09, diffor: 0.000E+00, }
|
|
etotal : -3.94657910E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 3.95306956E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 4.17687315E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 4.17687315E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 4.17687315E-04, ]
|
|
pressure_GPa: -1.2289E+01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ce]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.51256 9.15683162
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = -0.473959383411867
|
|
Compensation charge over fine fft grid = -0.472122896466462
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
2.47062 -0.82039 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.82039 0.27770 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.61945 0.00000 0.00000 -0.60613 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.61945 0.00000 0.00000 -0.60613 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.61945 0.00000 0.00000 -0.60613 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.60613 0.00000 0.00000 0.80038 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.60613 0.00000 0.00000 0.80038 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.60613 0.00000 0.00000 0.80038 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.13352 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.13352 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.13348 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.13352 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
1.97468 -0.06663 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.06663 1.13661 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 1.96209 0.00000 0.00000 -0.00550 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 1.96209 0.00000 0.00000 -0.00550 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 1.96209 0.00000 0.00000 -0.00550 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00550 0.00000 0.00000 0.00566 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00550 0.00000 0.00000 0.00566 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00550 0.00000 0.00000 0.00566 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.47119 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.47119 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.39971 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.47119 ...
|
|
... only 12 components have been written...
|
|
|
|
"PAW+U" part of augmentation waves occupancies Rhoij:
|
|
L=3 ONLY
|
|
0.14311 0.00000 0.06476 0.00000 0.00000 0.00000 0.00000 0.01214 0.00000 0.00614 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.27920 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02635 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.06476 0.00000 0.10967 0.00000 0.00000 0.00000 0.00000 0.00614 0.00000 0.00897 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.19328 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01689 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.10967 0.00000 -0.06476 0.00000 0.00000 0.00000 0.00000 0.00897 0.00000 -0.00614
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.05950 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00421 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.06476 0.00000 0.14311 0.00000 0.00000 0.00000 0.00000 -0.00614 0.00000 0.01214
|
|
0.01214 0.00000 0.00614 0.00000 0.00000 0.00000 0.00000 0.00176 0.00000 0.00068 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.02635 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00361 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00614 0.00000 0.00897 0.00000 0.00000 0.00000 0.00000 0.00068 0.00000 0.00141 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.01689 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00228 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00897 0.00000 -0.00614 0.00000 0.00000 0.00000 0.00000 0.00141 0.00000 -0.00068
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00421 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00088 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00614 0.00000 0.01214 0.00000 0.00000 0.00000 0.00000 -0.00068 0.00000 0.00176
|
|
|
|
---------- DFT+U DATA ---------------------------------------------------
|
|
|
|
====== For Atom 1, occupations for correlated orbitals. lpawu = 3
|
|
|
|
(This is PAW atomic orbital occupations)
|
|
(For Wannier orbital occupations, refer to DFT+DMFT occupations above)
|
|
|
|
== Occupation matrix for correlated orbitals:
|
|
|
|
Up component only...
|
|
0.06346 0.00000 0.02855 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.12313 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.02855 0.00000 0.04872 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.08558 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.04872 0.00000 -0.02855
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.02660 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.02855 0.00000 0.06346
|
|
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 17.340E-12; max= 21.481E-10
|
|
-0.1250 -0.2500 0.0000 1 1.25714E-11 kpt; spin; max resid(k); each band:
|
|
6.52E-12 1.19E-13 4.64E-14 1.06E-13 6.24E-12 1.26E-11 1.16E-11 3.79E-12
|
|
2.63E-12 2.51E-12 1.50E-12 2.05E-13 5.77E-12 7.95E-13 1.44E-12 3.01E-12
|
|
2.16E-12
|
|
-0.1250 0.5000 0.0000 1 2.75593E-11 kpt; spin; max resid(k); each band:
|
|
2.68E-12 7.57E-14 1.32E-13 3.68E-14 2.76E-11 2.53E-11 6.28E-12 1.46E-13
|
|
4.99E-12 2.56E-13 2.90E-13 1.94E-13 7.45E-12 5.99E-13 8.75E-13 5.95E-12
|
|
8.15E-12
|
|
-0.2500 -0.3750 0.0000 1 1.59128E-11 kpt; spin; max resid(k); each band:
|
|
9.55E-12 8.58E-14 5.57E-14 1.51E-14 7.83E-12 5.94E-12 1.59E-11 4.22E-13
|
|
1.10E-12 8.58E-12 1.29E-12 1.60E-13 1.84E-12 2.98E-12 4.85E-12 1.26E-11
|
|
1.25E-11
|
|
-0.1250 -0.3750 0.1250 1 4.01498E-11 kpt; spin; max resid(k); each band:
|
|
4.20E-12 1.82E-13 8.53E-14 9.01E-14 5.18E-12 7.12E-12 2.14E-11 2.91E-12
|
|
4.80E-12 4.21E-12 2.03E-12 3.92E-12 1.22E-12 7.27E-12 2.35E-12 6.48E-12
|
|
4.01E-11
|
|
-0.1250 0.2500 0.0000 1 1.56308E-11 kpt; spin; max resid(k); each band:
|
|
1.50E-11 9.02E-14 7.76E-14 1.04E-14 3.49E-12 1.56E-11 4.82E-12 3.09E-12
|
|
2.62E-13 2.69E-12 5.77E-12 2.68E-13 4.25E-12 8.38E-13 5.41E-13 8.61E-13
|
|
8.53E-12
|
|
-0.2500 0.3750 0.0000 1 2.57741E-11 kpt; spin; max resid(k); each band:
|
|
6.35E-12 2.59E-13 1.21E-13 1.38E-14 9.65E-12 2.44E-11 2.58E-11 1.19E-12
|
|
1.07E-12 5.98E-12 1.10E-14 1.62E-12 3.98E-12 1.51E-11 2.42E-12 1.81E-12
|
|
1.34E-11
|
|
-0.3750 0.5000 0.0000 1 4.63050E-11 kpt; spin; max resid(k); each band:
|
|
1.97E-13 1.54E-13 6.69E-14 2.05E-14 9.65E-12 5.54E-12 2.92E-13 7.89E-12
|
|
2.41E-12 5.22E-12 7.53E-16 8.68E-13 6.59E-13 4.52E-12 2.42E-11 2.62E-12
|
|
4.63E-11
|
|
-0.2500 0.5000 0.1250 1 2.14812E-09 kpt; spin; max resid(k); each band:
|
|
8.75E-13 2.13E-13 1.19E-13 5.10E-14 9.34E-12 6.87E-12 1.66E-11 1.39E-11
|
|
7.32E-12 7.40E-12 3.20E-13 4.11E-12 1.54E-12 7.73E-12 6.39E-12 9.64E-12
|
|
2.15E-09
|
|
-0.1250 0.0000 0.0000 1 1.47596E-11 kpt; spin; max resid(k); each band:
|
|
5.23E-12 1.50E-13 8.52E-15 8.52E-15 2.04E-12 1.48E-11 1.83E-14 2.00E-12
|
|
2.00E-12 3.25E-13 3.25E-13 1.24E-17 6.26E-12 7.19E-13 7.19E-13 8.44E-13
|
|
8.44E-13
|
|
-0.3750 0.0000 0.0000 1 7.97871E-12 kpt; spin; max resid(k); each band:
|
|
7.42E-12 1.00E-13 2.34E-14 2.34E-14 7.98E-12 9.59E-14 1.22E-12 1.22E-12
|
|
1.73E-12 1.75E-13 1.75E-13 1.36E-17 3.20E-13 3.20E-13 2.46E-12 3.21E-12
|
|
3.21E-12
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
length scales= 9.127400000000 9.127400000000 9.127400000000 bohr
|
|
= 4.830012053684 4.830012053684 4.830012053684 angstroms
|
|
prteigrs : about to open file t92_MPI10o_DS2_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.39531 Average Vxc (hartree)= -0.40292
|
|
Eigenvalues (hartree) for nkpt= 10 k points:
|
|
kpt# 1, nband= 17, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
|
|
-0.87326 -0.23557 -0.20601 -0.20462 0.34346 0.37689 0.39827 0.41252
|
|
0.41269 0.41707 0.41820 0.42654 0.44467 0.48820 0.50424 0.54866
|
|
0.60531
|
|
occupation numbers for kpt# 1
|
|
2.00000 2.00000 2.00000 2.00000 1.99435 1.83944 0.29146 0.04465
|
|
0.04403 0.01748 0.02028 0.01596 0.02231 0.00354 0.00179 0.00186
|
|
0.00152
|
|
kpt# 2, nband= 17, wtk= 0.09375, kpt= -0.1250 0.5000 0.0000 (reduced coord)
|
|
-0.86418 -0.28092 -0.21642 -0.21037 0.33986 0.38371 0.40757 0.40995
|
|
0.41925 0.42158 0.42586 0.42598 0.44348 0.47698 0.51932 0.67369
|
|
0.69288
|
|
occupation numbers for kpt# 2
|
|
2.00000 2.00000 2.00000 2.00000 1.99598 1.71123 0.03675 0.02862
|
|
0.05194 0.01621 0.03219 0.03147 0.01306 0.00218 0.00171 0.00166
|
|
0.00199
|
|
kpt# 3, nband= 17, wtk= 0.09375, kpt= -0.2500 -0.3750 0.0000 (reduced coord)
|
|
-0.86593 -0.26003 -0.22077 -0.21745 0.34073 0.35718 0.40619 0.41392
|
|
0.41540 0.41925 0.41997 0.42148 0.43206 0.50075 0.55905 0.62666
|
|
0.65901
|
|
occupation numbers for kpt# 3
|
|
2.00000 2.00000 2.00000 2.00000 1.98649 1.96684 0.04973 0.02117
|
|
0.02654 0.03229 0.03673 0.03003 0.03963 0.00336 0.00172 0.00176
|
|
0.00166
|
|
kpt# 4, nband= 17, wtk= 0.18750, kpt= -0.1250 -0.3750 0.1250 (reduced coord)
|
|
-0.86428 -0.26768 -0.22991 -0.21251 0.36438 0.37836 0.39862 0.41136
|
|
0.41457 0.42146 0.42308 0.42777 0.44499 0.46222 0.52742 0.61678
|
|
0.73026
|
|
occupation numbers for kpt# 4
|
|
2.00000 2.00000 2.00000 2.00000 1.95609 1.85928 0.26925 0.02571
|
|
0.02600 0.03795 0.03668 0.02732 0.02122 0.00654 0.00176 0.00172
|
|
0.00201
|
|
kpt# 5, nband= 17, wtk= 0.09375, kpt= -0.1250 0.2500 0.0000 (reduced coord)
|
|
-0.86957 -0.25542 -0.21517 -0.20213 0.35178 0.39184 0.39807 0.41097
|
|
0.41427 0.41667 0.41862 0.42888 0.45880 0.47172 0.49385 0.55894
|
|
0.65779
|
|
occupation numbers for kpt# 5
|
|
2.00000 2.00000 2.00000 2.00000 1.98279 1.19345 0.33653 0.03148
|
|
0.02798 0.03885 0.02562 0.01847 0.00948 0.00528 0.00256 0.00186
|
|
0.00171
|
|
kpt# 6, nband= 17, wtk= 0.09375, kpt= -0.2500 0.3750 0.0000 (reduced coord)
|
|
-0.86203 -0.26949 -0.24230 -0.21386 0.35092 0.39428 0.40628 0.40971
|
|
0.41549 0.42001 0.42656 0.42816 0.43731 0.48239 0.52384 0.63021
|
|
0.73666
|
|
occupation numbers for kpt# 6
|
|
2.00000 2.00000 2.00000 2.00000 1.97060 1.01697 0.04360 0.02679
|
|
0.01938 0.04165 0.03338 0.03275 0.02010 0.00309 0.00179 0.00174
|
|
0.00239
|
|
kpt# 7, nband= 17, wtk= 0.09375, kpt= -0.3750 0.5000 0.0000 (reduced coord)
|
|
-0.86056 -0.27417 -0.23313 -0.22511 0.31313 0.34001 0.41126 0.41239
|
|
0.41434 0.41754 0.42338 0.42358 0.42596 0.56835 0.62174 0.68996
|
|
0.73237
|
|
occupation numbers for kpt# 7
|
|
2.00000 2.00000 2.00000 2.00000 1.99750 1.99465 0.02403 0.02678
|
|
0.02053 0.03729 0.03599 0.03537 0.04922 0.00176 0.00166 0.00176
|
|
0.00215
|
|
kpt# 8, nband= 17, wtk= 0.18750, kpt= -0.2500 0.5000 0.1250 (reduced coord)
|
|
-0.86049 -0.26608 -0.24583 -0.22438 0.34470 0.38385 0.40212 0.40874
|
|
0.41626 0.41696 0.42552 0.42830 0.43198 0.48592 0.56226 0.66862
|
|
0.79462
|
|
occupation numbers for kpt# 8
|
|
2.00000 2.00000 2.00000 2.00000 1.98417 1.89076 0.09442 0.03067
|
|
0.02368 0.03741 0.04396 0.03275 0.03000 0.00354 0.00177 0.00182
|
|
0.00258
|
|
kpt# 9, nband= 17, wtk= 0.03125, kpt= -0.1250 0.0000 0.0000 (reduced coord)
|
|
-0.87828 -0.21115 -0.19744 -0.19744 0.30425 0.38522 0.40617 0.40896
|
|
0.40896 0.42295 0.42295 0.43144 0.45647 0.47333 0.47333 0.56684
|
|
0.56684
|
|
occupation numbers for kpt# 9
|
|
2.00000 2.00000 2.00000 2.00000 1.99940 1.61663 0.06705 0.05396
|
|
0.05396 0.01456 0.01456 0.01431 0.00683 0.00171 0.00171 0.00135
|
|
0.00135
|
|
kpt# 10, nband= 17, wtk= 0.03125, kpt= -0.3750 0.0000 0.0000 (reduced coord)
|
|
-0.86731 -0.27445 -0.20551 -0.20551 0.32624 0.39492 0.41012 0.41012
|
|
0.41639 0.42024 0.42024 0.43194 0.45973 0.45973 0.51946 0.63570
|
|
0.63570
|
|
occupation numbers for kpt# 10
|
|
2.00000 2.00000 2.00000 2.00000 1.99691 0.63793 0.03006 0.03006
|
|
0.05370 0.03115 0.03115 0.01422 0.00288 0.00288 0.00226 0.00166
|
|
0.00166
|
|
Total charge density [el/Bohr^3]
|
|
) Maximum= 3.7338E-01 at reduced coord. 0.9500 0.9500 0.9750
|
|
)Next maximum= 3.7338E-01 at reduced coord. 0.1250 0.9500 0.9750
|
|
) Minimum= 1.5801E-02 at reduced coord. 0.5000 0.5000 0.5000
|
|
)Next minimum= 1.5804E-02 at reduced coord. 0.5000 0.5000 0.4750
|
|
Integrated= 1.2000E+01
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 2, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 9.78567385710581E+00
|
|
hartree : 4.75340626903961E+00
|
|
xc : -5.15440128269006E+00
|
|
Ewald energy : -3.61669335556889E+01
|
|
psp_core : 1.64203904117002E+00
|
|
local_psp : -2.22215055205428E+01
|
|
spherical_terms : 7.89225539749988E+00
|
|
internal : -3.94694657941064E+01
|
|
total_energy : -3.94694657941064E+01
|
|
total_energy_eV : -1.07401878447257E+03
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 2, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : -1.68473336725947E+00
|
|
Ewald energy : -3.61669335556889E+01
|
|
psp_core : 1.64203904117002E+00
|
|
xc_dc : -3.18836840888094E+00
|
|
spherical_terms : -6.77947443125800E-02
|
|
internal : -3.94657910349719E+01
|
|
total_energy_dc : -3.94657910349719E+01
|
|
total_energy_dc_eV : -1.07391878919117E+03
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 4.17687315E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 4.17687315E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 4.17687315E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -1.2289E+01 GPa]
|
|
- sigma(1 1)= 1.22887830E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 1.22887830E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 1.22887830E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
acell 9.1274000000E+00 9.1274000000E+00 9.1274000000E+00 Bohr
|
|
amu 1.40115000E+02
|
|
diemix 1.00000000E-01
|
|
dmatpuopt 1
|
|
dmftbandf1 0
|
|
dmftbandf2 17
|
|
dmftbandi1 0
|
|
dmftbandi2 5
|
|
dmft_iter1 0
|
|
dmft_iter2 1
|
|
dmft_mxsf1 3.0000000000E-01
|
|
dmft_mxsf2 1.0000000000E-01
|
|
dmft_nwli1 0
|
|
dmft_nwli2 10000
|
|
dmft_nwlo1 0
|
|
dmft_nwlo2 100
|
|
dmft_occnd_imag1 1
|
|
dmft_occnd_imag2 0
|
|
dmft_read_occnd1 0
|
|
dmft_read_occnd2 1
|
|
dmft_rslf1 0
|
|
dmft_rslf2 1
|
|
ecut 1.00000000E+01 Hartree
|
|
etotal1 -3.9493822448E+01
|
|
etotal2 -3.9465791035E+01
|
|
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart2 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
|
|
- fftalg 112
|
|
getwfk -1
|
|
ixc 7
|
|
jdtset 1 2
|
|
kpt -1.25000000E-01 -2.50000000E-01 0.00000000E+00
|
|
-1.25000000E-01 5.00000000E-01 0.00000000E+00
|
|
-2.50000000E-01 -3.75000000E-01 0.00000000E+00
|
|
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
|
|
-1.25000000E-01 2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 3.75000000E-01 0.00000000E+00
|
|
-3.75000000E-01 5.00000000E-01 0.00000000E+00
|
|
-2.50000000E-01 5.00000000E-01 1.25000000E-01
|
|
-1.25000000E-01 0.00000000E+00 0.00000000E+00
|
|
-3.75000000E-01 0.00000000E+00 0.00000000E+00
|
|
kptopt 4
|
|
kptrlatt 4 -4 4 -4 4 4 -4 -4 4
|
|
kptrlen 3.65096000E+01
|
|
lpawu 3
|
|
P mkmem 1
|
|
natom 1
|
|
nband 17
|
|
ndtset 2
|
|
ngfft 20 20 20
|
|
ngfftdg 40 40 40
|
|
nkpt 10
|
|
nstep1 30
|
|
nstep2 2
|
|
nsym 48
|
|
ntypat 1
|
|
occ1 2.000000 2.000000 2.000000 2.000000 2.000000 1.999949
|
|
0.309700 0.000103 0.000093 0.000008 0.000004 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 1.997437
|
|
0.001770 0.000453 0.000002 0.000001 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
0.003858 0.000046 0.000020 0.000002 0.000001 0.000001
|
|
0.000000 0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 1.999880
|
|
0.259835 0.000201 0.000032 0.000001 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 1.760719
|
|
0.339293 0.000251 0.000038 0.000009 0.000003 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 1.280295
|
|
0.003713 0.000519 0.000019 0.000001 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
0.000214 0.000111 0.000036 0.000006 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 1.997142
|
|
0.039436 0.000901 0.000012 0.000008 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 1.993973
|
|
0.003961 0.000797 0.000797 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 1.118924
|
|
0.000410 0.000410 0.000011 0.000001 0.000001 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000
|
|
occ2 2.000000 2.000000 2.000000 2.000000 1.994350 1.839444
|
|
0.291459 0.044654 0.044031 0.017478 0.020280 0.015965
|
|
0.022308 0.003538 0.001786 0.001861 0.001525
|
|
2.000000 2.000000 2.000000 2.000000 1.995976 1.711230
|
|
0.036748 0.028625 0.051936 0.016210 0.032186 0.031473
|
|
0.013061 0.002180 0.001706 0.001659 0.001989
|
|
2.000000 2.000000 2.000000 2.000000 1.986491 1.966838
|
|
0.049733 0.021175 0.026544 0.032286 0.036731 0.030027
|
|
0.039630 0.003360 0.001720 0.001756 0.001658
|
|
2.000000 2.000000 2.000000 2.000000 1.956087 1.859277
|
|
0.269252 0.025711 0.025997 0.037946 0.036682 0.027321
|
|
0.021224 0.006542 0.001763 0.001720 0.002005
|
|
2.000000 2.000000 2.000000 2.000000 1.982791 1.193453
|
|
0.336530 0.031482 0.027980 0.038852 0.025615 0.018469
|
|
0.009484 0.005281 0.002558 0.001862 0.001707
|
|
2.000000 2.000000 2.000000 2.000000 1.970600 1.016967
|
|
0.043599 0.026793 0.019378 0.041655 0.033378 0.032752
|
|
0.020096 0.003092 0.001794 0.001738 0.002394
|
|
2.000000 2.000000 2.000000 2.000000 1.997500 1.994649
|
|
0.024026 0.026777 0.020533 0.037288 0.035987 0.035368
|
|
0.049222 0.001758 0.001661 0.001765 0.002147
|
|
2.000000 2.000000 2.000000 2.000000 1.984172 1.890759
|
|
0.094416 0.030666 0.023681 0.037414 0.043959 0.032755
|
|
0.029996 0.003538 0.001771 0.001822 0.002583
|
|
2.000000 2.000000 2.000000 2.000000 1.999398 1.616631
|
|
0.067051 0.053964 0.053964 0.014557 0.014557 0.014310
|
|
0.006829 0.001714 0.001714 0.001347 0.001347
|
|
2.000000 2.000000 2.000000 2.000000 1.996910 0.637928
|
|
0.030055 0.030055 0.053704 0.031153 0.031153 0.014224
|
|
0.002876 0.002876 0.002255 0.001657 0.001657
|
|
occopt 3
|
|
optforces1 2
|
|
optforces2 0
|
|
- paral_atom 0
|
|
pawecutdg 4.00000000E+01 Hartree
|
|
pawprtvol 3
|
|
prtvol 4
|
|
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
|
|
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
|
|
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
|
|
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
spgroup 225
|
|
strten1 2.7037565425E-04 2.7037565425E-04 2.7037565425E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten2 4.1768731523E-04 4.1768731523E-04 4.1768731523E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
|
|
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
|
|
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
|
|
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
|
|
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
|
|
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
|
|
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
|
|
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
|
|
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
|
|
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
|
|
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
|
|
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
|
|
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
|
|
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
|
|
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
|
|
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
|
|
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
|
|
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
|
|
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
|
|
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
|
|
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
|
|
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
|
|
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
|
|
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
|
|
tolvrs 1.00000000E-10
|
|
tsmear 1.73918086E-03 Hartree
|
|
typat 1
|
|
upawu1 0.00000000E+00 Hartree
|
|
upawu2 2.20495952E-01 Hartree
|
|
usedmft1 0
|
|
usedmft2 1
|
|
usepawu1 1
|
|
usepawu2 10
|
|
useylm 1
|
|
wtk 0.09375 0.09375 0.09375 0.18750 0.09375 0.09375
|
|
0.09375 0.18750 0.03125 0.03125
|
|
znucl 58.00000
|
|
|
|
================================================================================
|
|
|
|
|
|
- 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] A self-consistent DFT + DMFT scheme in the projector augmented wave method:
|
|
- applications to cerium, Ce2O3 and Pu2O3 with the Hubbard I solver and comparison to DFT + U,
|
|
- B. Amadon, J. Phys.: Condens. Matter 24 075604 (2012).
|
|
- Comment : Describes the self-consistent implementation of DFT+DMFT in PAW
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#amadon2012
|
|
-
|
|
- [2] Plane-wave based electronic structure calculations for correlated materials.
|
|
- using dynamical mean-field theory and projected local orbitals,
|
|
- B. Amadon, F. Lechermann, A. Georges, F. Jollet, T.O. Wehling, A.I. Lichenstein,
|
|
- Phys. Rev. B 77, 205112 (2008).
|
|
- Comment: to be cited in case the computation of overlap operator for Wannier90 interface within PAW is used,
|
|
- i.e. prtwant=2 and usepaw=1. The paper describes also the DFT+DMFT implementation on Wannier functions
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#amadon2008
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-
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- [3] Gamma and beta cerium: DFT+U calculations of ground-state parameters.
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- B. Amadon, F. Jollet and M. Torrent, Phys. Rev. B 77, 155104 (2008).
|
|
- Comment: DFT+U calculations, usepawu/=0. Strong suggestion to cite this paper.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#amadon2008a
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|
-
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- [4] Implementation of the Projector Augmented-Wave Method in the ABINIT code.
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- M. Torrent, F. Jollet, F. Bottin, G. Zerah, and X. Gonze Comput. Mat. Science 42, 337, (2008).
|
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- Comment: PAW calculations. Strong suggestion to cite this paper.
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|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#torrent2008
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|
-
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- [5] The Abinit project: Impact, environment and recent developments.
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- Computer Phys. Comm. 248, 107042 (2020).
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|
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
|
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- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
|
|
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
|
|
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
|
|
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
|
|
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
|
|
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
|
|
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
|
|
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
|
|
- Comment: the fifth generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
|
|
-
|
|
- [6] ABINIT: Overview, and focus on selected capabilities
|
|
- J. Chem. Phys. 152, 124102 (2020).
|
|
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
|
|
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
|
|
- G.Brunin, D.Caliste, M.Cote,
|
|
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
|
|
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
|
|
- A.Martin,
|
|
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
|
|
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
|
|
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
|
|
- Comment: a global overview of ABINIT, with focus on selected capabilities .
|
|
- Note that a version of this paper, that is not formatted for J. Chem. Phys
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
|
|
-
|
|
- [7] Recent developments in the ABINIT software package.
|
|
- Computer Phys. Comm. 205, 106 (2016).
|
|
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
|
|
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
|
|
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
|
|
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
|
|
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
|
|
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
|
|
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
|
|
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
|
|
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
|
|
- B.Xu, A.Zhou, J.W.Zwanziger.
|
|
- Comment: the fourth generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
|
|
-
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- Proc. 0 individual time (sec): cpu= 44.5 wall= 44.5
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================================================================================
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Calculation completed.
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.Delivered 4 WARNINGs and 0 COMMENTs to log file.
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+Overall time at end (sec) : cpu= 444.4 wall= 444.4
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