mirror of https://github.com/abinit/abinit.git
643 lines
32 KiB
Plaintext
643 lines
32 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 19h02 )
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- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/tutoplugs_tw90_1/tw90_1.abi
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- output file -> tw90_1.abo
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- root for input files -> tw90_1i
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- root for output files -> tw90_1o
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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 = 6
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lnmax = 6 mgfft = 20 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 5 mffmem = 1 mkmem = 3
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mpw = 302 nfft = 8000 nkpt = 3
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================================================================================
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P This job should need less than 3.333 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.071 Mbytes ; DEN or POT disk file : 0.063 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 = -2 lmnmax = 6
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lnmax = 6 mgfft = 20 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 8
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mpw = 302 nfft = 8000 nkpt = 8
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================================================================================
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P This job should need less than 2.455 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.149 Mbytes ; DEN or POT disk file : 0.063 Mbytes.
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================================================================================
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--------------------------------------------------------------------------------
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------------- Echo of variables that govern the present computation ------------
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--------------------------------------------------------------------------------
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-
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- outvars: echo of selected default values
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- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
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-
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- outvars: echo of global parameters not present in the input file
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- max_nthreads = 0
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-
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-outvars: echo values of preprocessed input variables --------
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acell 1.0263000000E+01 1.0263000000E+01 1.0263000000E+01 Bohr
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amu 2.80855000E+01
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diemac1 1.20000000E+01
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diemac2 1.00000000E+06
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ecut 8.00000000E+00 Hartree
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- fftalg 512
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getden1 0
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getden2 1
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getwfk1 0
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getwfk2 1
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iscf1 7
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iscf2 -2
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istwfk1 1 1 1
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istwfk2 1 1 1 1 1 1 1 1
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ixc -1012
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jdtset 1 2
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kpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
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5.00000000E-01 0.00000000E+00 0.00000000E+00
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5.00000000E-01 5.00000000E-01 0.00000000E+00
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kpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
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5.00000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 5.00000000E-01 0.00000000E+00
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5.00000000E-01 5.00000000E-01 0.00000000E+00
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0.00000000E+00 0.00000000E+00 5.00000000E-01
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5.00000000E-01 0.00000000E+00 5.00000000E-01
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0.00000000E+00 5.00000000E-01 5.00000000E-01
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5.00000000E-01 5.00000000E-01 5.00000000E-01
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kptopt1 1
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kptopt2 3
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kptrlatt 2 0 0 0 2 0 0 0 2
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kptrlen 1.45140738E+01
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P mkmem1 3
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P mkmem2 8
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natom 2
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nband1 5
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nband2 4
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nbdbuf1 0
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nbdbuf2 2
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ndtset 2
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ngfft 20 20 20
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nkpt1 3
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nkpt2 8
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nstep1 100
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nstep2 0
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nsym 24
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ntypat 1
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occ 2.000000 2.000000 2.000000 2.000000 0.000000
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optforces 1
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prtwant1 0
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prtwant2 2
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rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
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5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
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5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
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spgroup 227
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symmorphi 0
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symrel 1 0 0 0 1 0 0 0 1 0 -1 1 0 -1 0 1 -1 0
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-1 0 0 -1 0 1 -1 1 0 0 1 -1 1 0 -1 0 0 -1
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-1 0 0 -1 1 0 -1 0 1 0 -1 1 1 -1 0 0 -1 0
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1 0 0 0 0 1 0 1 0 0 1 -1 0 0 -1 1 0 -1
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-1 0 1 -1 1 0 -1 0 0 0 -1 0 1 -1 0 0 -1 1
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1 0 -1 0 0 -1 0 1 -1 0 1 0 0 0 1 1 0 0
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1 0 -1 0 1 -1 0 0 -1 0 -1 0 0 -1 1 1 -1 0
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-1 0 1 -1 0 0 -1 1 0 0 1 0 1 0 0 0 0 1
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0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0
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0 0 1 1 0 0 0 1 0 -1 1 0 -1 0 0 -1 0 1
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0 0 1 0 1 0 1 0 0 1 -1 0 0 -1 0 0 -1 1
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0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0
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tolvrs1 1.00000000E-10
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tolvrs2 0.00000000E+00
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tolwfr1 0.00000000E+00
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tolwfr2 1.00000000E-10
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typat 1 1
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wtk1 0.12500 0.50000 0.37500
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wtk2 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
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0.12500 0.12500
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w90prtunk1 0
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w90prtunk2 1
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xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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1.3577364229E+00 1.3577364229E+00 1.3577364229E+00
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xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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2.5657500000E+00 2.5657500000E+00 2.5657500000E+00
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xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
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znucl 14.00000
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================================================================================
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chkinp: Checking input parameters for consistency, jdtset= 1.
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chkinp: Checking input parameters for consistency, jdtset= 2.
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================================================================================
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== DATASET 1 ==================================================================
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- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
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--- !DatasetInfo
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iteration_state: {dtset: 1, }
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dimensions: {natom: 2, nkpt: 3, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 302, }
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cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, }
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electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
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meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
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...
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Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
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R(1)= 0.0000000 5.1315000 5.1315000 G(1)= -0.0974374 0.0974374 0.0974374
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R(2)= 5.1315000 0.0000000 5.1315000 G(2)= 0.0974374 -0.0974374 0.0974374
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R(3)= 5.1315000 5.1315000 0.0000000 G(3)= 0.0974374 0.0974374 -0.0974374
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Unit cell volume ucvol= 2.7024832E+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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getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20
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ecut(hartree)= 8.000 => boxcut(ratio)= 2.16451
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--- Pseudopotential description ------------------------------------------------
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- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/Si.psp8
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- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/Si.psp8
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- Si ONCVPSP-3.3.0 r_core= 1.60303 1.72197 1.91712
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- 14.00000 4.00000 171102 znucl, zion, pspdat
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8 -1012 2 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
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5.99000000000000 4.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
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nproj 2 2 2
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extension_switch 1
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pspatm : epsatm= 6.67004110
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--- l ekb(1:nproj) -->
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0 5.565958 0.856966
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1 2.726111 0.629828
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2 -2.124804 -0.444604
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pspatm: atomic psp has been read and splines computed
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1.06720658E+02 ecore*ucvol(ha*bohr**3)
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--------------------------------------------------------------------------------
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_setup2: Arith. and geom. avg. npw (full set) are 284.625 284.289
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================================================================================
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--- !BeginCycle
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iteration_state: {dtset: 1, }
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solver: {iscf: 7, nstep: 100, nline: 4, wfoptalg: 0, }
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tolerances: {tolvrs: 1.00E-10, }
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...
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iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
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ETOT 1 -8.4183262837888 -8.418E+00 6.377E-03 6.320E+00 0.000E+00 0.000E+00
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ETOT 2 -8.4242620341433 -5.936E-03 3.848E-06 2.031E-01 1.347E-29 1.347E-29
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ETOT 3 -8.4243795884382 -1.176E-04 3.777E-06 4.695E-03 1.339E-29 4.612E-31
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ETOT 4 -8.4243825527772 -2.964E-06 1.168E-07 6.487E-04 5.637E-31 1.025E-31
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ETOT 5 -8.4243831810990 -6.283E-07 2.584E-08 2.304E-06 2.562E-31 1.537E-31
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ETOT 6 -8.4243831824329 -1.334E-09 7.026E-10 3.766E-08 1.537E-31 0.000E+00
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ETOT 7 -8.4243831824714 -3.851E-11 3.340E-10 7.306E-11 0.000E+00 0.000E+00
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At SCF step 7 vres2 = 7.31E-11 < tolvrs= 1.00E-10 =>converged.
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Cartesian components of stress tensor (hartree/bohr^3)
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sigma(1 1)= -1.28846441E-04 sigma(3 2)= 0.00000000E+00
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sigma(2 2)= -1.28846441E-04 sigma(3 1)= 0.00000000E+00
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sigma(3 3)= -1.28846441E-04 sigma(2 1)= 0.00000000E+00
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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, 5.1315000, 5.1315000, ]
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- [ 5.1315000, 0.0000000, 5.1315000, ]
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- [ 5.1315000, 5.1315000, 0.0000000, ]
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lattice_lengths: [ 7.25704, 7.25704, 7.25704, ]
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lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
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lattice_volume: 2.7024832E+02
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convergence: {deltae: -3.851E-11, res2: 7.306E-11, residm: 3.340E-10, diffor: 0.000E+00, }
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etotal : -8.42438318E+00
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entropy : 0.00000000E+00
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fermie : 1.83789509E-01
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cartesian_stress_tensor: # hartree/bohr^3
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- [ -1.28846441E-04, 0.00000000E+00, 0.00000000E+00, ]
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- [ 0.00000000E+00, -1.28846441E-04, 0.00000000E+00, ]
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- [ 0.00000000E+00, 0.00000000E+00, -1.28846441E-04, ]
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pressure_GPa: 3.7908E+00
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xred :
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- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si]
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- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si]
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cartesian_forces: # hartree/bohr
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- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
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- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
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force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
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...
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Integrated electronic density in atomic spheres:
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------------------------------------------------
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Atom Sphere_radius Integrated_density
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1 2.00000 1.76354850
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2 2.00000 1.76354857
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================================================================================
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----iterations are completed or convergence reached----
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Mean square residual over all n,k,spin= 22.483E-12; max= 33.397E-11
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reduced coordinates (array xred) for 2 atoms
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0.000000000000 0.000000000000 0.000000000000
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0.250000000000 0.250000000000 0.250000000000
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rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
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1 0.000000000000 0.000000000000 0.000000000000
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2 0.000000000000 0.000000000000 0.000000000000
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cartesian coordinates (angstrom) at end:
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1 0.00000000000000 0.00000000000000 0.00000000000000
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2 1.35773642293979 1.35773642293979 1.35773642293979
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cartesian forces (hartree/bohr) at end:
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1 -0.00000000000000 -0.00000000000000 -0.00000000000000
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2 -0.00000000000000 -0.00000000000000 -0.00000000000000
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frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
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cartesian forces (eV/Angstrom) at end:
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1 -0.00000000000000 -0.00000000000000 -0.00000000000000
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2 -0.00000000000000 -0.00000000000000 -0.00000000000000
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frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
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length scales= 10.263000000000 10.263000000000 10.263000000000 bohr
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= 5.430945691759 5.430945691759 5.430945691759 angstroms
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prteigrs : about to open file tw90_1o_DS1_EIG
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Fermi (or HOMO) energy (hartree) = 0.18379 Average Vxc (hartree)= -0.34325
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Eigenvalues (hartree) for nkpt= 3 k points:
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kpt# 1, nband= 5, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
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-0.25879 0.18379 0.18379 0.18379 0.27224
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prteigrs : prtvol=0 or 1, do not print more k-points.
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--- !EnergyTerms
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iteration_state : {dtset: 1, }
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comment : Components of total free energy in Hartree
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kinetic : 3.26995439513125E+00
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hartree : 6.26285762807477E-01
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xc : -3.13117901734409E+00
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Ewald energy : -8.39800922793231E+00
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psp_core : 3.94898511693256E-01
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local_psp : -2.47694075212606E+00
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non_local_psp : 1.29060714529908E+00
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total_energy : -8.42438318247138E+00
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total_energy_eV : -2.29239124561957E+02
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band_energy : 5.70778017708335E-02
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...
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Cartesian components of stress tensor (hartree/bohr^3)
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sigma(1 1)= -1.28846441E-04 sigma(3 2)= 0.00000000E+00
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sigma(2 2)= -1.28846441E-04 sigma(3 1)= 0.00000000E+00
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sigma(3 3)= -1.28846441E-04 sigma(2 1)= 0.00000000E+00
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-Cartesian components of stress tensor (GPa) [Pressure= 3.7908E+00 GPa]
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- sigma(1 1)= -3.79079254E+00 sigma(3 2)= 0.00000000E+00
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- sigma(2 2)= -3.79079254E+00 sigma(3 1)= 0.00000000E+00
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- sigma(3 3)= -3.79079254E+00 sigma(2 1)= 0.00000000E+00
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================================================================================
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== DATASET 2 ==================================================================
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- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
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--- !DatasetInfo
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iteration_state: {dtset: 2, }
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dimensions: {natom: 2, nkpt: 8, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 302, }
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cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, }
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electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
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meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
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...
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mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
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mkfilename : getden/=0, take file _DEN from output of DATASET 1.
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Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
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R(1)= 0.0000000 5.1315000 5.1315000 G(1)= -0.0974374 0.0974374 0.0974374
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R(2)= 5.1315000 0.0000000 5.1315000 G(2)= 0.0974374 -0.0974374 0.0974374
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R(3)= 5.1315000 5.1315000 0.0000000 G(3)= 0.0974374 0.0974374 -0.0974374
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Unit cell volume ucvol= 2.7024832E+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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getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20
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ecut(hartree)= 8.000 => boxcut(ratio)= 2.16451
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--------------------------------------------------------------------------------
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-inwffil : will read wavefunctions from disk file tw90_1o_DS1_WFK
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================================================================================
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--- !ResultsGS
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iteration_state: {dtset: 2, }
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comment : Summary of ground state results
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lattice_vectors:
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- [ 0.0000000, 5.1315000, 5.1315000, ]
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- [ 5.1315000, 0.0000000, 5.1315000, ]
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- [ 5.1315000, 5.1315000, 0.0000000, ]
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lattice_lengths: [ 7.25704, 7.25704, 7.25704, ]
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lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
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lattice_volume: 2.7024832E+02
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|
convergence: {deltae: null, res2: null, residm: null, diffor: null, }
|
|
etotal : -8.42438318E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.83789509E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si]
|
|
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
|
|
---------------------------------------------------------------
|
|
|
|
Calculation of overlap and call to wannier90 library
|
|
to obtain maximally localized wannier functions
|
|
|
|
- tw90_1o_DS2_w90.win is a mandatory secondary input
|
|
- tw90_1o_DS2_w90.wout is the output for the library
|
|
- tw90_1o_DS2_w90random.amn contains random projections
|
|
- tw90_1o_DS2_w90.amn contains projections
|
|
- tw90_1o_DS2_w90.mmn contains the overlap
|
|
- tw90_1o_DS2_w90.eig contains the eigenvalues
|
|
|
|
---------------------------------------------------------------
|
|
|
|
mlwfovlp : mlwfovlp_setup done -
|
|
- see tw90_1o_DS2_w90.wout for details.
|
|
|
|
Writing top of the overlap matrix: M_mn(ikb,ik)
|
|
m=n=1:3, ikb=1, ik=1
|
|
|
|
; ( 0.710738 -0.294397 , 0.576961 -0.238985 , -0.000000 0.000000 , )
|
|
; ( -0.031962 -0.076153 , 0.045710 0.108908 , 0.716106 -0.296134 , )
|
|
; ( -0.039436 -0.094208 , 0.056399 0.134728 , 0.077291 -0.030325 , )
|
|
|
|
Writing bottom of the overlap matrix: M_mn(ikb,ik)
|
|
m=n=num_bands-2:num_bands, ikb=nntot, ik=nkpt
|
|
|
|
; ( -0.434620 0.058937 , -0.510576 0.211487 , 0.000003 0.000001 , )
|
|
; ( -0.004553 -0.002433 , 0.000691 0.001656 , 0.750011 -0.310664 , )
|
|
; ( -0.426124 -0.228163 , 0.064410 0.155499 , -0.008013 0.003311 , )
|
|
|
|
Writing top of the initial projections matrix: A_mn(ik)
|
|
m=1:3, n=1:3, ik=1
|
|
|
|
; ( 0.155744 0.093686 , 0.216971 0.250192 , 0.252459 0.234924 , )
|
|
; ( 0.158021 0.168146 , 0.251976 0.200257 , 0.227885 0.020724 , )
|
|
; ( 0.133966 0.051926 , 0.105189 0.255798 , 0.232946 0.042728 , )
|
|
|
|
Writing bottom of the initial projections matrix: A_mn(ik)
|
|
m=num_bands-2:num_bands, n=nwan-2:nwan, ik=nkpt
|
|
|
|
; ( 0.029706 0.127784 , 0.200276 0.208055 , 0.129656 0.280727 , )
|
|
; ( 0.205530 0.158666 , 0.212015 0.402459 , 0.246136 0.039495 , )
|
|
; ( 0.133552 0.150936 , 0.151632 0.183667 , 0.164708 0.190351 , )
|
|
|
|
mlwfovlp : mlwfovlp_run completed -
|
|
- see tw90_1o_DS2_w90.wout for details.
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.76354850
|
|
2 2.00000 1.76354857
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 98.192E-16; max= 36.316E-15
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.250000000000 0.250000000000 0.250000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 1.35773642293979 1.35773642293979 1.35773642293979
|
|
length scales= 10.263000000000 10.263000000000 10.263000000000 bohr
|
|
= 5.430945691759 5.430945691759 5.430945691759 angstroms
|
|
prteigrs : about to open file tw90_1o_DS2_EIG
|
|
Eigenvalues (hartree) for nkpt= 8 k points:
|
|
kpt# 1, nband= 4, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.25879 0.18379 0.18379 0.18379
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
acell 1.0263000000E+01 1.0263000000E+01 1.0263000000E+01 Bohr
|
|
amu 2.80855000E+01
|
|
diemac1 1.20000000E+01
|
|
diemac2 1.00000000E+06
|
|
ecut 8.00000000E+00 Hartree
|
|
etotal1 -8.4243831825E+00
|
|
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
- fftalg 512
|
|
getden1 0
|
|
getden2 1
|
|
getwfk1 0
|
|
getwfk2 1
|
|
iscf1 7
|
|
iscf2 -2
|
|
istwfk1 1 1 1
|
|
istwfk2 1 1 1 1 1 1 1 1
|
|
ixc -1012
|
|
jdtset 1 2
|
|
kpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
kpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
kptopt1 1
|
|
kptopt2 3
|
|
kptrlatt 2 0 0 0 2 0 0 0 2
|
|
kptrlen 1.45140738E+01
|
|
P mkmem1 3
|
|
P mkmem2 8
|
|
natom 2
|
|
nband1 5
|
|
nband2 4
|
|
nbdbuf1 0
|
|
nbdbuf2 2
|
|
ndtset 2
|
|
ngfft 20 20 20
|
|
nkpt1 3
|
|
nkpt2 8
|
|
nstep1 100
|
|
nstep2 0
|
|
nsym 24
|
|
ntypat 1
|
|
occ 2.000000 2.000000 2.000000 2.000000 0.000000
|
|
optforces 1
|
|
prtwant1 0
|
|
prtwant2 2
|
|
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
|
|
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
|
|
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
|
|
spgroup 227
|
|
strten1 -1.2884644124E-04 -1.2884644124E-04 -1.2884644124E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
symmorphi 0
|
|
symrel 1 0 0 0 1 0 0 0 1 0 -1 1 0 -1 0 1 -1 0
|
|
-1 0 0 -1 0 1 -1 1 0 0 1 -1 1 0 -1 0 0 -1
|
|
-1 0 0 -1 1 0 -1 0 1 0 -1 1 1 -1 0 0 -1 0
|
|
1 0 0 0 0 1 0 1 0 0 1 -1 0 0 -1 1 0 -1
|
|
-1 0 1 -1 1 0 -1 0 0 0 -1 0 1 -1 0 0 -1 1
|
|
1 0 -1 0 0 -1 0 1 -1 0 1 0 0 0 1 1 0 0
|
|
1 0 -1 0 1 -1 0 0 -1 0 -1 0 0 -1 1 1 -1 0
|
|
-1 0 1 -1 0 0 -1 1 0 0 1 0 1 0 0 0 0 1
|
|
0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0
|
|
0 0 1 1 0 0 0 1 0 -1 1 0 -1 0 0 -1 0 1
|
|
0 0 1 0 1 0 1 0 0 1 -1 0 0 -1 0 0 -1 1
|
|
0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0
|
|
tolvrs1 1.00000000E-10
|
|
tolvrs2 0.00000000E+00
|
|
tolwfr1 0.00000000E+00
|
|
tolwfr2 1.00000000E-10
|
|
typat 1 1
|
|
wtk1 0.12500 0.50000 0.37500
|
|
wtk2 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
|
|
0.12500 0.12500
|
|
w90prtunk1 0
|
|
w90prtunk2 1
|
|
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.3577364229E+00 1.3577364229E+00 1.3577364229E+00
|
|
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.5657500000E+00 2.5657500000E+00 2.5657500000E+00
|
|
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
|
|
znucl 14.00000
|
|
|
|
================================================================================
|
|
|
|
The spacegroup number, the magnetic point group, and/or the number of symmetries
|
|
have changed between the initial recognition based on the input file
|
|
and a postprocessing based on the final acell, rprim, and xred.
|
|
More details in the log file.
|
|
|
|
|
|
- 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] Libxc: A library of exchange and correlation functionals for density functional theory.
|
|
- M.A.L. Marques, M.J.T. Oliveira, T. Burnus, Computer Physics Communications 183, 2227 (2012).
|
|
- Comment: to be cited when LibXC is used (negative value of ixc)
|
|
- Strong suggestion to cite this paper.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#marques2012
|
|
-
|
|
- [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= 0.9 wall= 0.9
|
|
|
|
================================================================================
|
|
|
|
Calculation completed.
|
|
.Delivered 3 WARNINGs and 11 COMMENTs to log file.
|
|
+Overall time at end (sec) : cpu= 0.9 wall= 0.9
|