mirror of https://github.com/abinit/abinit.git
1707 lines
83 KiB
Plaintext
1707 lines
83 KiB
Plaintext
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.Version 10.1.6.7 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 27 Sep 2024.
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- ( at 11h13 )
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- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/baguetl_cprj-in-memory-forces/tests/TestBot_MPI4/mpiio_t27_MPI4/t27.abi
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- output file -> t27_MPI4.abo
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- root for input files -> t27_MPI4i
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- root for output files -> t27_MPI4o
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DATASET 1 : space group Fd -3 m (#227); 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 = 7 lmnmax = 4
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lnmax = 4 mgfft = 24 mpssoang = 2 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
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occopt = 7 xclevel = 2
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- mband = 12 mffmem = 1 mkmem = 5
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mpw = 265 nfft = 6912 nkpt = 10
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================================================================================
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P This job should need less than 4.404 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.972 Mbytes ; DEN or POT disk file : 0.055 Mbytes.
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================================================================================
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DATASET 2 : space group Fd -3 m (#227); 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 = 7 lmnmax = 4
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lnmax = 4 mgfft = 24 mpssoang = 2 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
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occopt = 7 xclevel = 2
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- mband = 12 mffmem = 1 mkmem = 10
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mpw = 140 nfft = 3456 nkpt = 10
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================================================================================
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P This job should need less than 3.258 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 1.027 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
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================================================================================
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DATASET 3 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 3.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 4
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lnmax = 4 mgfft = 24 mpssoang = 2 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
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occopt = 7 xclevel = 2
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- mband = 12 mffmem = 1 mkmem = 10
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mpw = 133 nfft = 13824 nkpt = 10
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================================================================================
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P This job should need less than 6.496 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.246 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
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================================================================================
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DATASET 4 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 4.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 4
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lnmax = 4 mgfft = 24 mpssoang = 2 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
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occopt = 7 xclevel = 2
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- mband = 12 mffmem = 1 mkmem = 10
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mpw = 133 nfft = 6912 nkpt = 10
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================================================================================
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P This job should need less than 4.405 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.489 Mbytes ; DEN or POT disk file : 0.055 Mbytes.
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================================================================================
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DATASET 5 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 5.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 4
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lnmax = 4 mgfft = 24 mpssoang = 2 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
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occopt = 7 xclevel = 2
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- mband = 12 mffmem = 1 mkmem = 3
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mpw = 531 nfft = 13824 nkpt = 10
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================================================================================
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P This job should need less than 6.125 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.974 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
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================================================================================
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DATASET 6 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 6.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 4
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lnmax = 4 mgfft = 32 mpssoang = 2 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
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occopt = 7 xclevel = 2
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- mband = 12 mffmem = 1 mkmem = 10
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mpw = 140 nfft = 8192 nkpt = 10
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================================================================================
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P This job should need less than 5.455 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 1.027 Mbytes ; DEN or POT disk file : 0.065 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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- iomode1 1
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- iomode2 1
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- iomode3 1
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- iomode4 1
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- iomode5 0
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- iomode6 1
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acell 7.0000000000E+00 7.0000000000E+00 7.0000000000E+00 Bohr
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amu 1.20110000E+01
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densfor_pred1 6
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densfor_pred2 6
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densfor_pred3 6
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densfor_pred4 6
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densfor_pred5 2
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densfor_pred6 6
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diemac 1.20000000E+01
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ecut 2.50000000E+01 Hartree
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- fftalg1 401
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- fftalg2 401
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- fftalg3 512
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- fftalg4 401
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- fftalg5 512
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- fftalg6 401
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getden1 0
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getden2 0
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getden3 0
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getden4 -1
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getden5 0
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getden6 -1
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getwfk1 -1
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getwfk2 -1
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getwfk3 -1
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getwfk4 0
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getwfk5 -1
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getwfk6 1
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iatsph1 1 2
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iatsph2 1 2
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ixc 11
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jdtset 1 2 3 4 5 6
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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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kptrlatt 4 -4 4 -4 4 4 -4 -4 4
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kptrlen 2.80000000E+01
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P mkmem1 5
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P mkmem2 10
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P mkmem3 10
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P mkmem4 10
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P mkmem5 3
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P mkmem6 10
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natom 2
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natsph1 2
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natsph2 2
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nband 12
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ndtset 6
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ngfft1 24 24 24
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ngfft2 24 24 24
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ngfft3 24 24 24
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ngfft4 24 24 24
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ngfft5 24 24 24
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ngfft6 32 32 32
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nkpt 10
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nblock_lobpcg1 12
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nblock_lobpcg2 12
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nblock_lobpcg3 3
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nblock_lobpcg4 6
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nblock_lobpcg5 1
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nblock_lobpcg6 12
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- npband1 1
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- npband2 1
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- npband3 4
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- npband4 2
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- npband5 1
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- npband6 1
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- npfft1 2
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- npfft2 4
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- npfft3 1
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- npfft4 2
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- npfft5 1
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- npfft6 4
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- np_spkpt1 2
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- np_spkpt2 1
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- np_spkpt3 1
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- np_spkpt4 1
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- np_spkpt5 1
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- np_spkpt6 1
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nstep1 30
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nstep2 30
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nstep3 30
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nstep4 11
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nstep5 1
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nstep6 30
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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 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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occopt 7
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ortalg1 -2
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ortalg2 -2
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ortalg3 -2
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ortalg4 -2
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ortalg5 2
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ortalg6 -2
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paral_kgb1 1
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paral_kgb2 1
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paral_kgb3 1
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paral_kgb4 1
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paral_kgb5 0
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paral_kgb6 1
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prtdos1 3
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prtdos2 3
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prtdos3 0
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prtdos4 0
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prtdos5 0
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prtdos6 0
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prtgeo 1
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prtnabla 1
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prtpot 1
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prtvclmb 1
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prtvha 1
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prtvhxc 1
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prtvpsp 1
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prtvxc 1
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prt1dm 1
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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 227
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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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tnons 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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tolwfr 1.00000000E-20
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tolwfr_diago 1.00000000E-30
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tsmear 1.00000000E-03 Hartree
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typat 1 1
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wfoptalg1 114
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wfoptalg2 114
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wfoptalg3 114
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wfoptalg4 114
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wfoptalg5 0
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wfoptalg6 114
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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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xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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9.2606011503E-01 9.2606011503E-01 9.2606011503E-01
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xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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1.7500000000E+00 1.7500000000E+00 1.7500000000E+00
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xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
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znucl 6.00000
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================================================================================
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chkinp: Checking input parameters for consistency, jdtset= 1.
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chkinp: Checking input parameters for consistency, jdtset= 2.
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chkinp: Checking input parameters for consistency, jdtset= 3.
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chkinp: Checking input parameters for consistency, jdtset= 4.
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chkinp: Checking input parameters for consistency, jdtset= 5.
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chkinp: Checking input parameters for consistency, jdtset= 6.
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================================================================================
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== DATASET 1 ==================================================================
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- mpi_nproc: 4, omp_nthreads: -1 (-1 if OMP is not activated)
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--- !DatasetInfo
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iteration_state: {dtset: 1, }
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dimensions: {natom: 2, nkpt: 10, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 265, }
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cutoff_energies: {ecut: 25.0, pawecutdg: -1.0, }
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electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.00000000E-03, }
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meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 1, }
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...
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Exchange-correlation functional for the present dataset will be:
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GGA: Perdew-Burke-Ernzerhof functional - ixc=11
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Citation for XC functional:
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J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
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Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
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R(1)= 0.0000000 3.5000000 3.5000000 G(1)= -0.1428571 0.1428571 0.1428571
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R(2)= 3.5000000 0.0000000 3.5000000 G(2)= 0.1428571 -0.1428571 0.1428571
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R(3)= 3.5000000 3.5000000 0.0000000 G(3)= 0.1428571 0.1428571 -0.1428571
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Unit cell volume ucvol= 8.5750000E+01 bohr^3
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Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
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getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24
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ecut(hartree)= 25.000 => boxcut(ratio)= 2.15423
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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/baguetl_cprj-in-memory-forces/tests/Pspdir/C.psp8
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/baguetl_cprj-in-memory-forces/tests/Pspdir/C.psp8
|
|
- C ONCVPSP-3.2.3 r_core= 1.51078 1.70218
|
|
- 6.00000 4.00000 160922 znucl, zion, pspdat
|
|
8 11 1 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
5.99000000000000 4.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
|
|
nproj 2 2
|
|
extension_switch 1
|
|
pspatm : epsatm= 6.54852399
|
|
--- l ekb(1:nproj) -->
|
|
0 5.385069 0.619074
|
|
1 -3.489168 -1.040664
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
1.04776384E+02 ecore*ucvol(ha*bohr**3)
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 255.094 255.080
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 114, }
|
|
tolerances: {tolwfr: 1.00E-20, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -12.012098484748 -1.201E+01 1.509E-04 1.374E+01
|
|
ETOT 2 -12.016464665435 -4.366E-03 8.926E-09 5.188E-02
|
|
ETOT 3 -12.016473791170 -9.126E-06 4.066E-09 6.791E-04
|
|
ETOT 4 -12.016473888709 -9.754E-08 2.210E-10 1.186E-05
|
|
ETOT 5 -12.016473890040 -1.331E-09 7.746E-12 3.375E-08
|
|
ETOT 6 -12.016473890045 -4.405E-12 1.630E-14 9.624E-11
|
|
ETOT 7 -12.016473890045 1.421E-14 5.611E-17 5.024E-13
|
|
ETOT 8 -12.016473890045 -4.441E-14 1.198E-18 1.103E-15
|
|
ETOT 9 -12.016473890045 3.553E-14 2.523E-20 1.638E-18
|
|
ETOT 10 -12.016473890045 2.842E-14 5.251E-22 3.274E-21
|
|
|
|
At SCF step 10 max residual= 5.25E-22 < tolwfr= 1.00E-20 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.35852971E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.35852971E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.35852971E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.5000000, 3.5000000, ]
|
|
- [ 3.5000000, 0.0000000, 3.5000000, ]
|
|
- [ 3.5000000, 3.5000000, 0.0000000, ]
|
|
lattice_lengths: [ 4.94975, 4.94975, 4.94975, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 8.5750000E+01
|
|
convergence: {deltae: 2.842E-14, res2: 3.274E-21, residm: 5.251E-22, diffor: null, }
|
|
etotal : -1.20164739E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.52593566E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.35852971E-03, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 1.35852971E-03, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 1.35852971E-03, ]
|
|
pressure_GPa: -3.9969E+01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
|
|
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -4.80829504E-30, 4.80829504E-30, -4.80829504E-30, ]
|
|
- [ 4.80829504E-30, -4.80829504E-30, 4.80829504E-30, ]
|
|
force_length_stats: {min: 8.32821131E-30, max: 8.32821131E-30, mean: 8.32821131E-30, }
|
|
...
|
|
|
|
bonds_lgth_angles : about to open file t27_MPI4o_DS1_GEO
|
|
|
|
io1dm : about to open file t27_MPI4o_DS1_1DM
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 4.38641074
|
|
2 2.00000 4.38641074
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 75.852E-25; max= 52.507E-23
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.250000000000 0.250000000000 0.250000000000
|
|
rms dE/dt= 4.0061E-29; max dE/dt= 5.0487E-29; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 -0.000000000000
|
|
2 0.000000000000 -0.000000000000 -0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.92606011503250 0.92606011503250 0.92606011503250
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 0.00000000000000 -0.00000000000000
|
|
2 0.00000000000000 -0.00000000000000 0.00000000000000
|
|
frms,max,avg= 4.8082950E-30 4.8082950E-30 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 0.00000000000000 -0.00000000000000
|
|
2 0.00000000000000 -0.00000000000000 0.00000000000000
|
|
frms,max,avg= 2.4725245E-28 2.4725245E-28 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 7.000000000000 7.000000000000 7.000000000000 bohr
|
|
= 3.704240460130 3.704240460130 3.704240460130 angstroms
|
|
prteigrs : about to open file t27_MPI4o_DS1_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.25259 Average Vxc (hartree)= -0.47247
|
|
Eigenvalues (hartree) for nkpt= 10 k points:
|
|
kpt# 1, nband= 12, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
|
|
-0.41577 0.09234 0.17106 0.19516 0.46871 0.57632 0.58614 0.68611
|
|
0.96857 0.99066 1.19209 1.25095
|
|
occupation numbers for kpt# 1
|
|
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 1, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 7.72815176868849E+00
|
|
hartree : 1.01562010004072E+00
|
|
xc : -4.23219893806240E+00
|
|
Ewald energy : -1.23126812437528E+01
|
|
psp_core : 1.22188202783018E+00
|
|
local_psp : -4.29342735514302E+00
|
|
non_local_psp : -1.14382024964592E+00
|
|
internal : -1.20164738900448E+01
|
|
'-kT*entropy' : -7.55261880796144E-19
|
|
total_energy : -1.20164738900448E+01
|
|
total_energy_eV : -3.26984883665675E+02
|
|
band_energy : -3.19884873874030E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.35852971E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.35852971E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.35852971E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -3.9969E+01 GPa]
|
|
- sigma(1 1)= 3.99693172E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 3.99693172E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 3.99693172E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 2 ==================================================================
|
|
- mpi_nproc: 4, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 2, }
|
|
dimensions: {natom: 2, nkpt: 10, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 140, }
|
|
cutoff_energies: {ecut: 25.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.00000000E-03, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 1, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
|
|
Citation for XC functional:
|
|
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 3.5000000 3.5000000 G(1)= -0.1428571 0.1428571 0.1428571
|
|
R(2)= 3.5000000 0.0000000 3.5000000 G(2)= 0.1428571 -0.1428571 0.1428571
|
|
R(3)= 3.5000000 3.5000000 0.0000000 G(3)= 0.1428571 0.1428571 -0.1428571
|
|
Unit cell volume ucvol= 8.5750000E+01 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24
|
|
ecut(hartree)= 25.000 => boxcut(ratio)= 2.15423
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t27_MPI4o_DS1_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 134.313 134.277
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 2, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 114, }
|
|
tolerances: {tolwfr: 1.00E-20, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -12.016473890045 -1.202E+01 1.143E-23 4.882E-23
|
|
|
|
At SCF step 1 max residual= 1.14E-23 < tolwfr= 1.00E-20 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.35852971E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.35852971E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.35852971E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 2, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.5000000, 3.5000000, ]
|
|
- [ 3.5000000, 0.0000000, 3.5000000, ]
|
|
- [ 3.5000000, 3.5000000, 0.0000000, ]
|
|
lattice_lengths: [ 4.94975, 4.94975, 4.94975, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 8.5750000E+01
|
|
convergence: {deltae: -1.202E+01, res2: 4.882E-23, residm: 1.143E-23, diffor: null, }
|
|
etotal : -1.20164739E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.52593566E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.35852971E-03, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 1.35852971E-03, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 1.35852971E-03, ]
|
|
pressure_GPa: -3.9969E+01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
|
|
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 9.61659008E-30, 4.80829504E-30, -1.92331802E-29, ]
|
|
- [ -9.61659008E-30, -4.80829504E-30, 1.92331802E-29, ]
|
|
force_length_stats: {min: 2.20343760E-29, max: 2.20343760E-29, mean: 2.20343760E-29, }
|
|
...
|
|
|
|
bonds_lgth_angles : about to open file t27_MPI4o_DS2_GEO
|
|
|
|
io1dm : about to open file t27_MPI4o_DS2_1DM
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 4.38641074
|
|
2 2.00000 4.38641074
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 17.186E-26; max= 11.429E-24
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.250000000000 0.250000000000 0.250000000000
|
|
rms dE/dt= 7.9531E-29; max dE/dt= 1.1780E-28; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 -0.000000000000
|
|
2 0.000000000000 -0.000000000000 -0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.92606011503250 0.92606011503250 0.92606011503250
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 0.00000000000000
|
|
frms,max,avg= 1.2721553E-29 1.9233180E-29 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 0.00000000000000
|
|
frms,max,avg= 6.5416850E-28 9.8900981E-28 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 7.000000000000 7.000000000000 7.000000000000 bohr
|
|
= 3.704240460130 3.704240460130 3.704240460130 angstroms
|
|
prteigrs : about to open file t27_MPI4o_DS2_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.25259 Average Vxc (hartree)= -0.47247
|
|
Eigenvalues (hartree) for nkpt= 10 k points:
|
|
kpt# 1, nband= 12, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
|
|
-0.41577 0.09234 0.17106 0.19516 0.46871 0.57632 0.58614 0.68611
|
|
0.96857 0.99066 1.19209 1.25095
|
|
occupation numbers for kpt# 1
|
|
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 2, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 7.72815176868840E+00
|
|
hartree : 1.01562010004058E+00
|
|
xc : -4.23219893806234E+00
|
|
Ewald energy : -1.23126812437528E+01
|
|
psp_core : 1.22188202783018E+00
|
|
local_psp : -4.29342735514272E+00
|
|
non_local_psp : -1.14382024964606E+00
|
|
internal : -1.20164738900448E+01
|
|
'-kT*entropy' : -7.55261880796144E-19
|
|
total_energy : -1.20164738900448E+01
|
|
total_energy_eV : -3.26984883665676E+02
|
|
band_energy : -3.19884873879794E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.35852971E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.35852971E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.35852971E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -3.9969E+01 GPa]
|
|
- sigma(1 1)= 3.99693172E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 3.99693172E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 3.99693172E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 3 ==================================================================
|
|
- mpi_nproc: 4, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 3, }
|
|
dimensions: {natom: 2, nkpt: 10, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 133, }
|
|
cutoff_energies: {ecut: 25.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.00000000E-03, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 1, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
|
|
Citation for XC functional:
|
|
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 3.5000000 3.5000000 G(1)= -0.1428571 0.1428571 0.1428571
|
|
R(2)= 3.5000000 0.0000000 3.5000000 G(2)= 0.1428571 -0.1428571 0.1428571
|
|
R(3)= 3.5000000 3.5000000 0.0000000 G(3)= 0.1428571 0.1428571 -0.1428571
|
|
Unit cell volume ucvol= 8.5750000E+01 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24
|
|
ecut(hartree)= 25.000 => boxcut(ratio)= 2.15423
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t27_MPI4o_DS2_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 128.156 128.146
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 3, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 114, }
|
|
tolerances: {tolwfr: 1.00E-20, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -12.016473890045 -1.202E+01 5.501E-25 6.214E-25
|
|
|
|
At SCF step 1 max residual= 5.50E-25 < tolwfr= 1.00E-20 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.35852971E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.35852971E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.35852971E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 3, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.5000000, 3.5000000, ]
|
|
- [ 3.5000000, 0.0000000, 3.5000000, ]
|
|
- [ 3.5000000, 3.5000000, 0.0000000, ]
|
|
lattice_lengths: [ 4.94975, 4.94975, 4.94975, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 8.5750000E+01
|
|
convergence: {deltae: -1.202E+01, res2: 6.214E-25, residm: 5.501E-25, diffor: null, }
|
|
etotal : -1.20164739E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.52593566E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.35852971E-03, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 1.35852971E-03, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 1.35852971E-03, ]
|
|
pressure_GPa: -3.9969E+01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
|
|
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 2.16373277E-29, -2.16373277E-29, 2.64456227E-29, ]
|
|
- [ -2.16373277E-29, 2.16373277E-29, -2.64456227E-29, ]
|
|
force_length_stats: {min: 4.04440213E-29, max: 4.04440213E-29, mean: 4.04440213E-29, }
|
|
...
|
|
|
|
bonds_lgth_angles : about to open file t27_MPI4o_DS3_GEO
|
|
|
|
io1dm : about to open file t27_MPI4o_DS3_1DM
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 4.38641074
|
|
2 2.00000 4.38641074
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 68.101E-28; max= 55.010E-26
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.250000000000 0.250000000000 0.250000000000
|
|
rms dE/dt= 1.0003E-28; max dE/dt= 1.6829E-28; dE/dt below (all hartree)
|
|
1 0.000000000000 -0.000000000000 -0.000000000000
|
|
2 0.000000000000 0.000000000000 -0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.92606011503250 0.92606011503250 0.92606011503250
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.00000000000000 -0.00000000000000 0.00000000000000
|
|
2 -0.00000000000000 0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 2.3350367E-29 2.6445623E-29 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 0.00000000000000 -0.00000000000000 0.00000000000000
|
|
2 -0.00000000000000 0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 1.2007240E-27 1.3598885E-27 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 7.000000000000 7.000000000000 7.000000000000 bohr
|
|
= 3.704240460130 3.704240460130 3.704240460130 angstroms
|
|
prteigrs : about to open file t27_MPI4o_DS3_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.25259 Average Vxc (hartree)= -0.47247
|
|
Eigenvalues (hartree) for nkpt= 10 k points:
|
|
kpt# 1, nband= 12, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
|
|
-0.41577 0.09234 0.17106 0.19516 0.46871 0.57632 0.58614 0.68611
|
|
0.96857 0.99066 1.19209 1.25095
|
|
occupation numbers for kpt# 1
|
|
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 3, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 7.72815176868850E+00
|
|
hartree : 1.01562010004063E+00
|
|
xc : -4.23219893806239E+00
|
|
Ewald energy : -1.23126812437528E+01
|
|
psp_core : 1.22188202783018E+00
|
|
local_psp : -4.29342735514278E+00
|
|
non_local_psp : -1.14382024964609E+00
|
|
internal : -1.20164738900448E+01
|
|
'-kT*entropy' : -7.55261880796144E-19
|
|
total_energy : -1.20164738900448E+01
|
|
total_energy_eV : -3.26984883665675E+02
|
|
band_energy : -3.19884873879913E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.35852971E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.35852971E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.35852971E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -3.9969E+01 GPa]
|
|
- sigma(1 1)= 3.99693172E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 3.99693172E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 3.99693172E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 4 ==================================================================
|
|
- mpi_nproc: 4, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 4, }
|
|
dimensions: {natom: 2, nkpt: 10, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 133, }
|
|
cutoff_energies: {ecut: 25.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.00000000E-03, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 1, }
|
|
...
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 3.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
|
|
Citation for XC functional:
|
|
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 3.5000000 3.5000000 G(1)= -0.1428571 0.1428571 0.1428571
|
|
R(2)= 3.5000000 0.0000000 3.5000000 G(2)= 0.1428571 -0.1428571 0.1428571
|
|
R(3)= 3.5000000 3.5000000 0.0000000 G(3)= 0.1428571 0.1428571 -0.1428571
|
|
Unit cell volume ucvol= 8.5750000E+01 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24
|
|
ecut(hartree)= 25.000 => boxcut(ratio)= 2.15423
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 127.844 127.836
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 4, }
|
|
solver: {iscf: 7, nstep: 11, nline: 4, wfoptalg: 114, }
|
|
tolerances: {tolwfr: 1.00E-20, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -12.016395551302 -1.202E+01 4.362E-05 2.807E-04
|
|
ETOT 2 -12.016473850761 -7.830E-05 9.449E-09 2.292E-04
|
|
ETOT 3 -12.016473880444 -2.968E-08 1.456E-10 6.131E-05
|
|
ETOT 4 -12.016473885931 -5.487E-09 2.857E-12 2.655E-05
|
|
ETOT 5 -12.016473887834 -1.903E-09 5.318E-13 1.427E-05
|
|
ETOT 6 -12.016473888602 -7.679E-10 1.500E-13 9.310E-06
|
|
ETOT 7 -12.016473889296 -6.941E-10 2.030E-13 4.832E-06
|
|
ETOT 8 -12.016473889232 6.421E-11 2.298E-15 5.243E-06
|
|
ETOT 9 -12.016473889319 -8.685E-11 4.319E-15 4.683E-06
|
|
ETOT 10 -12.016473890044 -7.248E-10 1.286E-12 2.786E-11
|
|
ETOT 11 -12.016473890045 -1.309E-12 6.945E-16 7.776E-13
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.35852973E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.35852973E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.35852973E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 11 was not enough SCF cycles to converge;
|
|
maximum residual= 6.945E-16 exceeds tolwfr= 1.000E-20
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 4, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.5000000, 3.5000000, ]
|
|
- [ 3.5000000, 0.0000000, 3.5000000, ]
|
|
- [ 3.5000000, 3.5000000, 0.0000000, ]
|
|
lattice_lengths: [ 4.94975, 4.94975, 4.94975, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 8.5750000E+01
|
|
convergence: {deltae: -1.309E-12, res2: 7.776E-13, residm: 6.945E-16, diffor: null, }
|
|
etotal : -1.20164739E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.52593568E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.35852973E-03, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 1.35852973E-03, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 1.35852973E-03, ]
|
|
pressure_GPa: -3.9969E+01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
|
|
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 1.68290326E-29, 2.40414752E-30, -7.21244256E-30, ]
|
|
- [ -1.68290326E-29, -2.40414752E-30, 7.21244256E-30, ]
|
|
force_length_stats: {min: 1.84666075E-29, max: 1.84666075E-29, mean: 1.84666075E-29, }
|
|
...
|
|
|
|
bonds_lgth_angles : about to open file t27_MPI4o_DS4_GEO
|
|
|
|
io1dm : about to open file t27_MPI4o_DS4_1DM
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 4.38641074
|
|
2 2.00000 4.38641074
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 58.181E-18; max= 69.448E-17
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.250000000000 0.250000000000 0.250000000000
|
|
rms dE/dt= 4.9543E-29; max dE/dt= 8.4145E-29; dE/dt below (all hartree)
|
|
1 -0.000000000000 -0.000000000000 -0.000000000000
|
|
2 -0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.92606011503250 0.92606011503250 0.92606011503250
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 0.00000000000000
|
|
frms,max,avg= 1.0661701E-29 1.6829033E-29 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 0.00000000000000
|
|
frms,max,avg= 5.4824665E-28 8.6538358E-28 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 7.000000000000 7.000000000000 7.000000000000 bohr
|
|
= 3.704240460130 3.704240460130 3.704240460130 angstroms
|
|
prteigrs : about to open file t27_MPI4o_DS4_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.25259 Average Vxc (hartree)= -0.47247
|
|
Eigenvalues (hartree) for nkpt= 10 k points:
|
|
kpt# 1, nband= 12, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
|
|
-0.41577 0.09234 0.17106 0.19516 0.46871 0.57632 0.58614 0.68611
|
|
0.96857 0.99066 1.19209 1.25095
|
|
occupation numbers for kpt# 1
|
|
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 4, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 7.72815177217700E+00
|
|
hartree : 1.01562010034332E+00
|
|
xc : -4.23219893800784E+00
|
|
Ewald energy : -1.23126812437528E+01
|
|
psp_core : 1.22188202783018E+00
|
|
local_psp : -4.29342735441413E+00
|
|
non_local_psp : -1.14382025422055E+00
|
|
internal : -1.20164738900448E+01
|
|
'-kT*entropy' : -7.55261880796144E-19
|
|
total_energy : -1.20164738900448E+01
|
|
total_energy_eV : -3.26984883665678E+02
|
|
band_energy : -3.19884857897061E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.35852973E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.35852973E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.35852973E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -3.9969E+01 GPa]
|
|
- sigma(1 1)= 3.99693179E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 3.99693179E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 3.99693179E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 5 ==================================================================
|
|
- mpi_nproc: 4, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 5, }
|
|
dimensions: {natom: 2, nkpt: 10, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 531, }
|
|
cutoff_energies: {ecut: 25.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.00000000E-03, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 4.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
|
|
Citation for XC functional:
|
|
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 3.5000000 3.5000000 G(1)= -0.1428571 0.1428571 0.1428571
|
|
R(2)= 3.5000000 0.0000000 3.5000000 G(2)= 0.1428571 -0.1428571 0.1428571
|
|
R(3)= 3.5000000 3.5000000 0.0000000 G(3)= 0.1428571 0.1428571 -0.1428571
|
|
Unit cell volume ucvol= 8.5750000E+01 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24
|
|
ecut(hartree)= 25.000 => boxcut(ratio)= 2.15423
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t27_MPI4o_DS4_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 511.875 511.840
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 5, }
|
|
solver: {iscf: 7, nstep: 1, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-20, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -12.016473890045 -1.202E+01 4.456E-19 2.021E-14
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.35852971E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.35852971E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.35852971E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 4.456E-19 exceeds tolwfr= 1.000E-20
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 5, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.5000000, 3.5000000, ]
|
|
- [ 3.5000000, 0.0000000, 3.5000000, ]
|
|
- [ 3.5000000, 3.5000000, 0.0000000, ]
|
|
lattice_lengths: [ 4.94975, 4.94975, 4.94975, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 8.5750000E+01
|
|
convergence: {deltae: -1.202E+01, res2: 2.021E-14, residm: 4.456E-19, diffor: null, }
|
|
etotal : -1.20164739E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.52593566E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.35852971E-03, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 1.35852971E-03, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 1.35852971E-03, ]
|
|
pressure_GPa: -3.9969E+01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
|
|
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 0.00000000E+00, -4.80829504E-30, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 4.80829504E-30, 0.00000000E+00, ]
|
|
force_length_stats: {min: 4.80829504E-30, max: 4.80829504E-30, mean: 4.80829504E-30, }
|
|
...
|
|
|
|
bonds_lgth_angles : about to open file t27_MPI4o_DS5_GEO
|
|
|
|
io1dm : about to open file t27_MPI4o_DS5_1DM
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 4.38641074
|
|
2 2.00000 4.38641074
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 14.370E-21; max= 44.560E-20
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.250000000000 0.250000000000 0.250000000000
|
|
rms dE/dt= 3.7631E-29; max dE/dt= 5.0487E-29; dE/dt below (all hartree)
|
|
1 -0.000000000000 0.000000000000 0.000000000000
|
|
2 -0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.92606011503250 0.92606011503250 0.92606011503250
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.00000000000000 -0.00000000000000 0.00000000000000
|
|
2 0.00000000000000 0.00000000000000 0.00000000000000
|
|
frms,max,avg= 2.7760704E-30 4.8082950E-30 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 0.00000000000000 -0.00000000000000 0.00000000000000
|
|
2 0.00000000000000 0.00000000000000 0.00000000000000
|
|
frms,max,avg= 1.4275127E-28 2.4725245E-28 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 7.000000000000 7.000000000000 7.000000000000 bohr
|
|
= 3.704240460130 3.704240460130 3.704240460130 angstroms
|
|
prteigrs : about to open file t27_MPI4o_DS5_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.25259 Average Vxc (hartree)= -0.47247
|
|
Eigenvalues (hartree) for nkpt= 10 k points:
|
|
kpt# 1, nband= 12, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
|
|
-0.41577 0.09234 0.17106 0.19516 0.46871 0.57632 0.58614 0.68611
|
|
0.96857 0.99066 1.19209 1.25095
|
|
occupation numbers for kpt# 1
|
|
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 5, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 7.72815176875785E+00
|
|
hartree : 1.01562010001075E+00
|
|
xc : -4.23219893805339E+00
|
|
Ewald energy : -1.23126812437528E+01
|
|
psp_core : 1.22188202783018E+00
|
|
local_psp : -4.29342735518734E+00
|
|
non_local_psp : -1.14382024965002E+00
|
|
internal : -1.20164738900448E+01
|
|
'-kT*entropy' : -7.55261880796144E-19
|
|
total_energy : -1.20164738900448E+01
|
|
total_energy_eV : -3.26984883665676E+02
|
|
band_energy : -3.19884873725991E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.35852971E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.35852971E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.35852971E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -3.9969E+01 GPa]
|
|
- sigma(1 1)= 3.99693172E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 3.99693172E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 3.99693172E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 6 ==================================================================
|
|
- mpi_nproc: 4, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 6, }
|
|
dimensions: {natom: 2, nkpt: 10, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 140, }
|
|
cutoff_energies: {ecut: 25.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.00000000E-03, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 1, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 5.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
|
|
Citation for XC functional:
|
|
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 3.5000000 3.5000000 G(1)= -0.1428571 0.1428571 0.1428571
|
|
R(2)= 3.5000000 0.0000000 3.5000000 G(2)= 0.1428571 -0.1428571 0.1428571
|
|
R(3)= 3.5000000 3.5000000 0.0000000 G(3)= 0.1428571 0.1428571 -0.1428571
|
|
Unit cell volume ucvol= 8.5750000E+01 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 32 32 32
|
|
ecut(hartree)= 25.000 => boxcut(ratio)= 2.87231
|
|
|
|
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= 51.563647 Hartrees makes boxcut=2
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t27_MPI4o_DS1_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 134.313 134.277
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 6, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 114, }
|
|
tolerances: {tolwfr: 1.00E-20, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -12.016459360985 -1.202E+01 7.908E-09 2.855E+00
|
|
ETOT 2 -12.016473633928 -1.427E-05 9.643E-11 3.213E-03
|
|
ETOT 3 -12.016473856208 -2.223E-07 1.468E-08 1.752E-04
|
|
ETOT 4 -12.016473883180 -2.697E-08 1.183E-09 1.017E-07
|
|
ETOT 5 -12.016473884594 -1.414E-09 5.950E-13 5.067E-09
|
|
ETOT 6 -12.016473884596 -1.693E-12 2.619E-15 8.811E-11
|
|
ETOT 7 -12.016473884596 -3.908E-14 1.467E-16 1.282E-12
|
|
ETOT 8 -12.016473884596 1.776E-15 9.312E-19 3.435E-14
|
|
ETOT 9 -12.016473884596 3.553E-15 3.058E-20 6.758E-17
|
|
ETOT 10 -12.016473884596 -7.105E-15 4.320E-22 1.085E-18
|
|
|
|
At SCF step 10 max residual= 4.32E-22 < tolwfr= 1.00E-20 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.35852966E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.35852966E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.35852966E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 6, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.5000000, 3.5000000, ]
|
|
- [ 3.5000000, 0.0000000, 3.5000000, ]
|
|
- [ 3.5000000, 3.5000000, 0.0000000, ]
|
|
lattice_lengths: [ 4.94975, 4.94975, 4.94975, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 8.5750000E+01
|
|
convergence: {deltae: -7.105E-15, res2: 1.085E-18, residm: 4.320E-22, diffor: null, }
|
|
etotal : -1.20164739E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.52593567E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.35852966E-03, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 1.35852966E-03, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 1.35852966E-03, ]
|
|
pressure_GPa: -3.9969E+01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
|
|
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -3.84663603E-29, 1.92331802E-29, 0.00000000E+00, ]
|
|
- [ 3.84663603E-29, -1.92331802E-29, 0.00000000E+00, ]
|
|
force_length_stats: {min: 4.30066983E-29, max: 4.30066983E-29, mean: 4.30066983E-29, }
|
|
...
|
|
|
|
bonds_lgth_angles : about to open file t27_MPI4o_DS6_GEO
|
|
|
|
io1dm : about to open file t27_MPI4o_DS6_1DM
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 4.38580155
|
|
2 2.00000 4.38580155
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 31.421E-24; max= 43.196E-23
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.250000000000 0.250000000000 0.250000000000
|
|
rms dE/dt= 1.2890E-28; max dE/dt= 1.3463E-28; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 -0.000000000000
|
|
2 0.000000000000 -0.000000000000 -0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.92606011503250 0.92606011503250 0.92606011503250
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.00000000000000 -0.00000000000000 0.00000000000000
|
|
frms,max,avg= 2.4829929E-29 3.8466360E-29 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.00000000000000 -0.00000000000000 0.00000000000000
|
|
frms,max,avg= 1.2768062E-27 1.9780196E-27 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 7.000000000000 7.000000000000 7.000000000000 bohr
|
|
= 3.704240460130 3.704240460130 3.704240460130 angstroms
|
|
prteigrs : about to open file t27_MPI4o_DS6_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.25259 Average Vxc (hartree)= -0.47247
|
|
Eigenvalues (hartree) for nkpt= 10 k points:
|
|
kpt# 1, nband= 12, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
|
|
-0.41577 0.09234 0.17106 0.19516 0.46871 0.57632 0.58614 0.68611
|
|
0.96857 0.99066 1.19209 1.25095
|
|
occupation numbers for kpt# 1
|
|
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 6, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 7.72815168786840E+00
|
|
hartree : 1.01562008786878E+00
|
|
xc : -4.23219892552809E+00
|
|
Ewald energy : -1.23126812437528E+01
|
|
psp_core : 1.22188202783018E+00
|
|
local_psp : -4.29342730692906E+00
|
|
non_local_psp : -1.14382021195351E+00
|
|
internal : -1.20164738845961E+01
|
|
'-kT*entropy' : -7.55261880796144E-19
|
|
total_energy : -1.20164738845961E+01
|
|
total_energy_eV : -3.26984883517410E+02
|
|
band_energy : -3.19884859982380E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.35852966E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.35852966E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.35852966E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -3.9969E+01 GPa]
|
|
- sigma(1 1)= 3.99693159E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 3.99693159E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 3.99693159E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
- iomode1 1
|
|
- iomode2 1
|
|
- iomode3 1
|
|
- iomode4 1
|
|
- iomode5 0
|
|
- iomode6 1
|
|
acell 7.0000000000E+00 7.0000000000E+00 7.0000000000E+00 Bohr
|
|
amu 1.20110000E+01
|
|
densfor_pred1 6
|
|
densfor_pred2 6
|
|
densfor_pred3 6
|
|
densfor_pred4 6
|
|
densfor_pred5 2
|
|
densfor_pred6 6
|
|
diemac 1.20000000E+01
|
|
ecut 2.50000000E+01 Hartree
|
|
etotal1 -1.2016473890E+01
|
|
etotal2 -1.2016473890E+01
|
|
etotal3 -1.2016473890E+01
|
|
etotal4 -1.2016473890E+01
|
|
etotal5 -1.2016473890E+01
|
|
etotal6 -1.2016473885E+01
|
|
fcart1 -4.8082950413E-30 4.8082950413E-30 -4.8082950413E-30
|
|
4.8082950413E-30 -4.8082950413E-30 4.8082950413E-30
|
|
fcart2 9.6165900827E-30 4.8082950413E-30 -1.9233180165E-29
|
|
-9.6165900827E-30 -4.8082950413E-30 1.9233180165E-29
|
|
fcart3 2.1637327686E-29 -2.1637327686E-29 2.6445622727E-29
|
|
-2.1637327686E-29 2.1637327686E-29 -2.6445622727E-29
|
|
fcart4 1.6829032645E-29 2.4041475207E-30 -7.2124425620E-30
|
|
-1.6829032645E-29 -2.4041475207E-30 7.2124425620E-30
|
|
fcart5 0.0000000000E+00 -4.8082950413E-30 0.0000000000E+00
|
|
0.0000000000E+00 4.8082950413E-30 0.0000000000E+00
|
|
fcart6 -3.8466360331E-29 1.9233180165E-29 0.0000000000E+00
|
|
3.8466360331E-29 -1.9233180165E-29 0.0000000000E+00
|
|
- fftalg1 401
|
|
- fftalg2 401
|
|
- fftalg3 512
|
|
- fftalg4 401
|
|
- fftalg5 512
|
|
- fftalg6 401
|
|
getden1 0
|
|
getden2 0
|
|
getden3 0
|
|
getden4 -1
|
|
getden5 0
|
|
getden6 -1
|
|
getwfk1 -1
|
|
getwfk2 -1
|
|
getwfk3 -1
|
|
getwfk4 0
|
|
getwfk5 -1
|
|
getwfk6 1
|
|
iatsph1 1 2
|
|
iatsph2 1 2
|
|
ixc 11
|
|
jdtset 1 2 3 4 5 6
|
|
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
|
|
kptrlatt 4 -4 4 -4 4 4 -4 -4 4
|
|
kptrlen 2.80000000E+01
|
|
P mkmem1 5
|
|
P mkmem2 10
|
|
P mkmem3 10
|
|
P mkmem4 10
|
|
P mkmem5 3
|
|
P mkmem6 10
|
|
natom 2
|
|
natsph1 2
|
|
natsph2 2
|
|
nband 12
|
|
ndtset 6
|
|
ngfft1 24 24 24
|
|
ngfft2 24 24 24
|
|
ngfft3 24 24 24
|
|
ngfft4 24 24 24
|
|
ngfft5 24 24 24
|
|
ngfft6 32 32 32
|
|
nkpt 10
|
|
nblock_lobpcg1 12
|
|
nblock_lobpcg2 12
|
|
nblock_lobpcg3 3
|
|
nblock_lobpcg4 6
|
|
nblock_lobpcg5 1
|
|
nblock_lobpcg6 12
|
|
- npband1 1
|
|
- npband2 1
|
|
- npband3 4
|
|
- npband4 2
|
|
- npband5 1
|
|
- npband6 1
|
|
- npfft1 2
|
|
- npfft2 4
|
|
- npfft3 1
|
|
- npfft4 2
|
|
- npfft5 1
|
|
- npfft6 4
|
|
- np_spkpt1 2
|
|
- np_spkpt2 1
|
|
- np_spkpt3 1
|
|
- np_spkpt4 1
|
|
- np_spkpt5 1
|
|
- np_spkpt6 1
|
|
nstep1 30
|
|
nstep2 30
|
|
nstep3 30
|
|
nstep4 11
|
|
nstep5 1
|
|
nstep6 30
|
|
nsym 48
|
|
ntypat 1
|
|
occ 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
occopt 7
|
|
ortalg1 -2
|
|
ortalg2 -2
|
|
ortalg3 -2
|
|
ortalg4 -2
|
|
ortalg5 2
|
|
ortalg6 -2
|
|
paral_kgb1 1
|
|
paral_kgb2 1
|
|
paral_kgb3 1
|
|
paral_kgb4 1
|
|
paral_kgb5 0
|
|
paral_kgb6 1
|
|
prtdos1 3
|
|
prtdos2 3
|
|
prtdos3 0
|
|
prtdos4 0
|
|
prtdos5 0
|
|
prtdos6 0
|
|
prtgeo 1
|
|
prtnabla 1
|
|
prtpot 1
|
|
prtvclmb 1
|
|
prtvha 1
|
|
prtvhxc 1
|
|
prtvpsp 1
|
|
prtvxc 1
|
|
prt1dm 1
|
|
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 227
|
|
strten1 1.3585297077E-03 1.3585297077E-03 1.3585297077E-03
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten2 1.3585297077E-03 1.3585297077E-03 1.3585297077E-03
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten3 1.3585297077E-03 1.3585297077E-03 1.3585297077E-03
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten4 1.3585297307E-03 1.3585297307E-03 1.3585297307E-03
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten5 1.3585297063E-03 1.3585297063E-03 1.3585297063E-03
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten6 1.3585296618E-03 1.3585296618E-03 1.3585296618E-03
|
|
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
|
|
tnons 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
tolwfr 1.00000000E-20
|
|
tolwfr_diago 1.00000000E-30
|
|
tsmear 1.00000000E-03 Hartree
|
|
typat 1 1
|
|
wfoptalg1 114
|
|
wfoptalg2 114
|
|
wfoptalg3 114
|
|
wfoptalg4 114
|
|
wfoptalg5 0
|
|
wfoptalg6 114
|
|
wtk 0.09375 0.09375 0.09375 0.18750 0.09375 0.09375
|
|
0.09375 0.18750 0.03125 0.03125
|
|
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
9.2606011503E-01 9.2606011503E-01 9.2606011503E-01
|
|
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.7500000000E+00 1.7500000000E+00 1.7500000000E+00
|
|
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
|
|
znucl 6.00000
|
|
|
|
================================================================================
|
|
|
|
|
|
- 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] Large scale ab initio calculations based on three levels of parallelization
|
|
- F. Bottin, S. Leroux, A. Knyazev, G. Zerah, Comput. Mat. Science 42, 329, (2008).
|
|
- Comment: in case LOBPCG algorithm is used (wfoptalg=4/14/114).
|
|
- Strong suggestion to cite this paper in your publications.
|
|
- This paper is also available at http://www.arxiv.org/abs/0707.3405
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#bottin2008
|
|
-
|
|
- [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] Optimized norm-conserving Vanderbilt pseudopotentials.
|
|
- D.R. Hamann, Phys. Rev. B 88, 085117 (2013).
|
|
- Comment: Some pseudopotential generated using the ONCVPSP code were used.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#hamann2013
|
|
-
|
|
- [4] 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
|
|
-
|
|
- [5] Recent developments in the ABINIT software package.
|
|
- Computer Phys. Comm. 205, 106 (2016).
|
|
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
|
|
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
|
|
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
|
|
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
|
|
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
|
|
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
|
|
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
|
|
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
|
|
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
|
|
- B.Xu, A.Zhou, J.W.Zwanziger.
|
|
- Comment: the fourth generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
|
|
-
|
|
- Proc. 0 individual time (sec): cpu= 7.2 wall= 7.3
|
|
|
|
================================================================================
|
|
|
|
Calculation completed.
|
|
.Delivered 2 WARNINGs and 2 COMMENTs to log file.
|
|
+Overall time at end (sec) : cpu= 28.8 wall= 28.9
|