mirror of https://github.com/abinit/abinit.git
3591 lines
209 KiB
Plaintext
3591 lines
209 KiB
Plaintext
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.Version 10.1.4.1 of ABINIT, released Jun 2024.
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.(MPI version, prepared for a x86_64_linux_gnu9.1 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 : Tue 10 Sep 2024.
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- ( at 14h25 )
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- input file -> /tmp/abinit/cprj-in-memory-forces_debug/Test_suite/paral_t47_MPI4/t47.abi
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- output file -> t47_MPI4.abo
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- root for input files -> t47_MPI4i
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- root for output files -> t47_MPI4o
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- inpspheads : Reading pseudopotential header in XML form from
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- /cea/home/l2/baguetl/PROGRAM/abinit/cprj-in-memory-forces/tests/Pspdir/Psdj_paw_pbe_std/P.xml
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- inpspheads : Reading pseudopotential header in XML form from
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- /cea/home/l2/baguetl/PROGRAM/abinit/cprj-in-memory-forces/tests/Pspdir/Psdj_paw_pbe_std/Al.xml
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invars1: COMMENT -
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With nspinor=2 and usepaw=1, pawspnorb=1 has been switched on by default.
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invars1: COMMENT -
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With nspinor=2 and usepaw=1, pawspnorb=1 has been switched on by default.
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invars1: COMMENT -
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With nspinor=2 and usepaw=1, pawspnorb=1 has been switched on by default.
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invars1: COMMENT -
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With nspinor=2 and usepaw=1, pawspnorb=1 has been switched on by default.
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invars1: COMMENT -
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With nspinor=2 and usepaw=1, pawspnorb=1 has been switched on by default.
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invars1: COMMENT -
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With nspinor=2 and usepaw=1, pawspnorb=1 has been switched on by default.
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DATASET 1 : space group P1 (# 1); Bravais aP (primitive triclinic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 1.
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intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8
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lnmax = 4 mgfft = 16 mpssoang = 2 mqgrid = 3001
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natom = 2 nloc_mem = 2 nspden = 1 nspinor = 2
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nsppol = 1 nsym = 1 n1xccc = 1 ntypat = 2
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occopt = 1 xclevel = 2
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- mband = 16 mffmem = 1 mkmem = 8
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mpw = 35 nfft = 4096 nkpt = 8
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Pmy_natom= 1
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 24 nfftf = 13824
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================================================================================
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P This job should need less than 6.741 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.070 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
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================================================================================
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DATASET 2 : space group P1 (# 1); Bravais aP (primitive triclinic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 2.
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intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8
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lnmax = 4 mgfft = 16 mpssoang = 2 mqgrid = 3001
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natom = 2 nloc_mem = 2 nspden = 1 nspinor = 2
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nsppol = 1 nsym = 1 n1xccc = 1 ntypat = 2
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occopt = 1 xclevel = 2
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- mband = 16 mffmem = 1 mkmem = 8
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mpw = 35 nfft = 4096 nkpt = 8
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Pmy_natom= 1
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 24 nfftf = 13824
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================================================================================
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P This job should need less than 6.741 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.070 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
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================================================================================
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DATASET 3 : space group P1 (# 1); Bravais aP (primitive triclinic)
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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 = 17 lmnmax = 8
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lnmax = 4 mgfft = 16 mpssoang = 2 mqgrid = 3001
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natom = 2 nloc_mem = 2 nspden = 1 nspinor = 2
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nsppol = 1 nsym = 1 n1xccc = 1 ntypat = 2
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occopt = 1 xclevel = 2
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- mband = 16 mffmem = 1 mkmem = 8
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mpw = 35 nfft = 4096 nkpt = 8
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Pmy_natom= 1
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 24 nfftf = 13824
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================================================================================
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P This job should need less than 6.741 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.070 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
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================================================================================
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DATASET 4 : space group P1 (# 1); Bravais aP (primitive triclinic)
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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 = 17 lmnmax = 8
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lnmax = 4 mgfft = 16 mpssoang = 2 mqgrid = 3001
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natom = 2 nloc_mem = 2 nspden = 1 nspinor = 2
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nsppol = 1 nsym = 1 n1xccc = 1 ntypat = 2
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occopt = 1 xclevel = 2
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- mband = 16 mffmem = 1 mkmem = 8
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mpw = 35 nfft = 4096 nkpt = 8
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Pmy_natom= 1
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 24 nfftf = 13824
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================================================================================
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P This job should need less than 6.741 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.070 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
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================================================================================
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DATASET 5 : space group P1 (# 1); Bravais aP (primitive triclinic)
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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 = 17 lmnmax = 8
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lnmax = 4 mgfft = 16 mpssoang = 2 mqgrid = 3001
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natom = 2 nloc_mem = 2 nspden = 1 nspinor = 2
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nsppol = 1 nsym = 1 n1xccc = 1 ntypat = 2
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occopt = 1 xclevel = 2
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- mband = 16 mffmem = 1 mkmem = 8
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mpw = 35 nfft = 4096 nkpt = 8
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Pmy_natom= 1
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 24 nfftf = 13824
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================================================================================
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P This job should need less than 6.521 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.070 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
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================================================================================
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DATASET 6 : space group P1 (# 1); Bravais aP (primitive triclinic)
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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 = 17 lmnmax = 8
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lnmax = 4 mgfft = 16 mpssoang = 2 mqgrid = 3001
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natom = 2 nloc_mem = 2 nspden = 1 nspinor = 2
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nsppol = 1 nsym = 1 n1xccc = 1 ntypat = 2
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occopt = 1 xclevel = 2
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- mband = 16 mffmem = 1 mkmem = 8
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mpw = 35 nfft = 4096 nkpt = 8
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Pmy_natom= 1
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 24 nfftf = 13824
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================================================================================
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P This job should need less than 6.521 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.070 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
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================================================================================
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--------------------------------------------------------------------------------
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------------- Echo of variables that govern the present computation ------------
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--------------------------------------------------------------------------------
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-
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- outvars: echo of selected default values
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- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 10
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-
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- outvars: echo of global parameters not present in the input file
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- max_nthreads = 1
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-
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-outvars: echo values of preprocessed input variables --------
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- iomode 1
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acell 1.0000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr
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amu 3.09737620E+01 2.69815390E+01
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bandpp1 1
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bandpp2 1
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bandpp3 4
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bandpp4 4
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bandpp5 4
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bandpp6 4
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cprj_in_memory1 0
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cprj_in_memory2 1
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cprj_in_memory3 0
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cprj_in_memory4 1
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cprj_in_memory5 1
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cprj_in_memory6 1
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densfor_pred 6
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ecut 5.00000000E+00 Hartree
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- fftalg 512
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istwfk 1 1 1 1 1 1 1 1
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ixc -101130
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jdtset 1 2 3 4 5 6
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kpt 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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kptopt 3
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kptrlatt 2 0 0 0 2 0 0 0 2
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kptrlen 1.41421356E+01
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P mkmem 8
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natom 2
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nband 16
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nbdbuf 4
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ndtset 6
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ngfft 16 16 16
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ngfftdg 24 24 24
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nkpt 8
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nline 8
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nblock_lobpcg1 4
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nblock_lobpcg2 4
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nblock_lobpcg3 1
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nblock_lobpcg4 1
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nblock_lobpcg5 1
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nblock_lobpcg6 1
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- npband 4
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nspinor 2
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nstep 15
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nsym 1
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ntypat 2
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occ 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000
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optforces1 1
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optforces2 1
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optforces3 1
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optforces4 1
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optforces5 2
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optforces6 2
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optstress1 1
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optstress2 1
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optstress3 1
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optstress4 1
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optstress5 1
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optstress6 0
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paral_kgb 1
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pawcpxocc 2
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pawecutdg 1.00000000E+01 Hartree
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pawspnorb 1
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prtden 0
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prteig 0
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prtwf 0
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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 1
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tolvrs 1.00000000E-20
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typat 1 2
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useylm 1
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wfoptalg1 114
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wfoptalg2 114
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wfoptalg3 111
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wfoptalg4 111
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wfoptalg5 111
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wfoptalg6 111
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wtk 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
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0.12500 0.12500
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xangst 1.3335265656E+00 1.2938382750E+00 1.3097135913E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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xcart 2.5200000000E+00 2.4450000000E+00 2.4750000000E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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xred 2.4000000000E-01 2.5500000000E-01 2.4900000000E-01
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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znucl 15.00000 13.00000
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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: 8, mband: 16, nsppol: 1, nspinor: 2, nspden: 1, mpw: 35, }
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cutoff_energies: {ecut: 5.0, pawecutdg: 10.0, }
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electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
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meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 1, }
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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 5.0000000 5.0000000 G(1)= -0.1000000 0.1000000 0.1000000
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R(2)= 5.0000000 0.0000000 5.0000000 G(2)= 0.1000000 -0.1000000 0.1000000
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R(3)= 5.0000000 5.0000000 0.0000000 G(3)= 0.1000000 0.1000000 -0.1000000
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Unit cell volume ucvol= 2.5000000E+02 bohr^3
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Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
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Coarse grid specifications (used for wave-functions):
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getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
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ecut(hartree)= 5.000 => boxcut(ratio)= 2.24794
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getcut : COMMENT -
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Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
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is sufficient for exact treatment of convolution.
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Such a large boxcut is a waste : you could raise ecut
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e.g. ecut= 6.316547 Hartrees makes boxcut=2
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Fine grid specifications (used for densities):
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getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24
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ecut(hartree)= 10.000 => boxcut(ratio)= 2.38430
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getcut : COMMENT -
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Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
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is sufficient for exact treatment of convolution.
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Such a large boxcut is a waste : you could raise ecut
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e.g. ecut= 14.212230 Hartrees makes boxcut=2
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--- Pseudopotential description ------------------------------------------------
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- pspini: atom type 1 psp file is /cea/home/l2/baguetl/PROGRAM/abinit/cprj-in-memory-forces/tests/Pspdir/Psdj_paw_pbe_std/P.xml
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- pspatm: opening atomic psp file /cea/home/l2/baguetl/PROGRAM/abinit/cprj-in-memory-forces/tests/Pspdir/Psdj_paw_pbe_std/P.xml
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- pspatm : Reading pseudopotential header in XML form from /cea/home/l2/baguetl/PROGRAM/abinit/cprj-in-memory-forces/tests/Pspdir/Psdj_paw_pbe_std/P.xml
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Pseudopotential format is: paw10
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basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
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Spheres core radius: rc_sph= 1.90690075
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1 radial meshes are used:
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- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=2001 , AA= 0.40634E-03 BB= 0.60952E-02
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Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
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Radius for shape functions = 1.60765221
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mmax= 2001
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Radial grid used for partial waves is grid 1
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Radial grid used for projectors is grid 1
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Radial grid used for (t)core density is grid 1
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Radial grid used for Vloc is grid 1
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Radial grid used for pseudo valence density is grid 1
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Mesh size for Vloc has been set to 1773 to avoid numerical noise.
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Compensation charge density is not taken into account in XC energy/potential
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pspatm: atomic psp has been read and splines computed
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- pspini: atom type 2 psp file is /cea/home/l2/baguetl/PROGRAM/abinit/cprj-in-memory-forces/tests/Pspdir/Psdj_paw_pbe_std/Al.xml
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- pspatm: opening atomic psp file /cea/home/l2/baguetl/PROGRAM/abinit/cprj-in-memory-forces/tests/Pspdir/Psdj_paw_pbe_std/Al.xml
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- pspatm : Reading pseudopotential header in XML form from /cea/home/l2/baguetl/PROGRAM/abinit/cprj-in-memory-forces/tests/Pspdir/Psdj_paw_pbe_std/Al.xml
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Pseudopotential format is: paw10
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basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
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Spheres core radius: rc_sph= 1.90363307
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1 radial meshes are used:
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- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=2001 , AA= 0.46377E-03 BB= 0.60291E-02
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Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
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Radius for shape functions = 1.60786206
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mmax= 2001
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Radial grid used for partial waves is grid 1
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Radial grid used for projectors is grid 1
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Radial grid used for (t)core density is grid 1
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Radial grid used for Vloc is grid 1
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Radial grid used for pseudo valence density is grid 1
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Mesh size for Vloc has been set to 1771 to avoid numerical noise.
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Compensation charge density is not taken into account in XC energy/potential
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pspatm: atomic psp has been read and splines computed
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-2.65993774E+01 ecore*ucvol(ha*bohr**3)
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--------------------------------------------------------------------------------
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_setup2: Arith. and geom. avg. npw (full set) are 33.875 33.843
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================================================================================
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--- !BeginCycle
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iteration_state: {dtset: 1, }
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solver: {iscf: 17, nstep: 15, nline: 8, wfoptalg: 114, }
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tolerances: {tolvrs: 1.00E-20, }
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...
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iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
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ETOT 1 -8.7465214699036 -8.747E+00 1.935E-06 1.449E+00 7.067E-03 7.067E-03
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ETOT 2 -8.7228041579937 2.372E-02 8.001E-10 1.863E-01 7.374E-04 7.805E-03
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ETOT 3 -8.7214942724330 1.310E-03 2.893E-09 1.264E-02 3.416E-05 7.839E-03
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ETOT 4 -8.7218101349623 -3.159E-04 2.567E-10 9.962E-04 4.288E-05 7.796E-03
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ETOT 5 -8.7219158871790 -1.058E-04 3.750E-11 1.769E-05 1.162E-05 7.784E-03
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ETOT 6 -8.7219182370819 -2.350E-06 2.745E-12 2.418E-07 5.980E-08 7.784E-03
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ETOT 7 -8.7219182517161 -1.463E-08 6.156E-14 3.035E-08 8.992E-08 7.784E-03
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|
ETOT 8 -8.7219182550359 -3.320E-09 1.263E-14 2.735E-09 5.167E-08 7.784E-03
|
|
ETOT 9 -8.7219182554578 -4.219E-10 4.769E-16 1.094E-10 2.936E-08 7.784E-03
|
|
ETOT 10 -8.7219182554564 1.442E-12 3.951E-17 7.056E-12 2.672E-09 7.784E-03
|
|
ETOT 11 -8.7219182554565 -9.415E-14 2.826E-18 2.211E-14 2.663E-10 7.784E-03
|
|
ETOT 12 -8.7219182554564 3.730E-14 2.295E-20 2.599E-15 4.274E-10 7.784E-03
|
|
ETOT 13 -8.7219182554564 -1.421E-14 9.512E-21 4.567E-17 1.072E-11 7.784E-03
|
|
ETOT 14 -8.7219182554564 4.086E-14 8.611E-21 4.529E-18 4.596E-11 7.784E-03
|
|
ETOT 15 -8.7219182554564 -4.619E-14 8.170E-21 1.828E-19 1.498E-11 7.784E-03
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -6.02874293E-04 sigma(3 2)= 1.75401356E-05
|
|
sigma(2 2)= -6.00603402E-04 sigma(3 1)= -5.15331456E-05
|
|
sigma(3 3)= -6.02702454E-04 sigma(2 1)= -2.25445875E-05
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 15 was not enough SCF cycles to converge;
|
|
density residual= 1.828E-19 exceeds tolvrs= 1.000E-20
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.0000000, 5.0000000, ]
|
|
- [ 5.0000000, 0.0000000, 5.0000000, ]
|
|
- [ 5.0000000, 5.0000000, 0.0000000, ]
|
|
lattice_lengths: [ 7.07107, 7.07107, 7.07107, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.5000000E+02
|
|
convergence: {deltae: -4.619E-14, res2: 1.828E-19, residm: 8.170E-21, diffor: 1.498E-11, }
|
|
etotal : -8.72191826E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.54103945E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -6.02874293E-04, -2.25445875E-05, -5.15331456E-05, ]
|
|
- [ -2.25445875E-05, -6.00603402E-04, 1.75401356E-05, ]
|
|
- [ -5.15331456E-05, 1.75401356E-05, -6.02702454E-04, ]
|
|
pressure_GPa: 1.7713E+01
|
|
xred :
|
|
- [ 2.4000E-01, 2.5500E-01, 2.4900E-01, P]
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -2.56713937E-03, 7.78433673E-03, 3.34980892E-03, ]
|
|
- [ 2.56713937E-03, -7.78433673E-03, -3.34980892E-03, ]
|
|
force_length_stats: {min: 8.85479094E-03, max: 8.85479094E-03, mean: 8.85479094E-03, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 1.90690 2.68247019
|
|
2 1.90363 0.77420696
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = -0.524739755371765
|
|
Compensation charge over fine fft grid = -0.524721882542670
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1 - Component up-up
|
|
=== REAL PART:
|
|
1.36052 0.01008 -0.00007 -0.00003 0.00002 -0.00009 -0.00004 0.00003
|
|
0.01008 28.05725 -0.00011 -0.00004 0.00003 -0.00248 -0.00108 0.00083
|
|
-0.00007 -0.00011 0.26741 -0.00000 0.00000 0.01302 -0.00002 0.00003
|
|
-0.00003 -0.00004 -0.00000 0.26741 0.00001 -0.00002 0.01302 0.00007
|
|
0.00002 0.00003 0.00000 0.00001 0.26741 0.00003 0.00007 0.01302
|
|
-0.00009 -0.00248 0.01302 -0.00002 0.00003 17.66219 -0.00030 0.00042
|
|
-0.00004 -0.00108 -0.00002 0.01302 0.00007 -0.00030 17.66219 0.00107
|
|
0.00003 0.00083 0.00003 0.00007 0.01302 0.00042 0.00107 17.66218
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 -0.00000 -0.00065 -0.00000 -0.00000 -0.00039
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00065 0.00000 -0.00000 0.00039 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00039 -0.00000 -0.00000 -0.00314
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00039 0.00000 0.00000 0.00314 0.00000 -0.00000
|
|
Atom # 1 - Component dwn-dwn
|
|
=== REAL PART:
|
|
1.36052 0.01008 -0.00007 -0.00003 0.00002 -0.00009 -0.00004 0.00003
|
|
0.01008 28.05725 -0.00011 -0.00004 0.00003 -0.00248 -0.00108 0.00083
|
|
-0.00007 -0.00011 0.26741 -0.00000 0.00000 0.01302 -0.00002 0.00003
|
|
-0.00003 -0.00004 -0.00000 0.26741 0.00001 -0.00002 0.01302 0.00007
|
|
0.00002 0.00003 0.00000 0.00001 0.26741 0.00003 0.00007 0.01302
|
|
-0.00009 -0.00248 0.01302 -0.00002 0.00003 17.66219 -0.00030 0.00042
|
|
-0.00004 -0.00108 -0.00002 0.01302 0.00007 -0.00030 17.66219 0.00107
|
|
0.00003 0.00083 0.00003 0.00007 0.01302 0.00042 0.00107 17.66218
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 -0.00000 0.00065 -0.00000 -0.00000 0.00039
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00065 0.00000 -0.00000 -0.00039 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00039 -0.00000 -0.00000 0.00314
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00039 0.00000 0.00000 -0.00314 0.00000 -0.00000
|
|
Atom # 1 - Component up-dwn
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00065 0.00000 0.00000 0.00039
|
|
0.00000 0.00000 0.00000 -0.00065 0.00000 0.00000 -0.00039 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00039 0.00000 0.00000 0.00314
|
|
0.00000 0.00000 0.00000 -0.00039 0.00000 0.00000 -0.00314 0.00000
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 0.00065 -0.00000 -0.00000 0.00039 -0.00000
|
|
0.00000 0.00000 -0.00065 -0.00000 -0.00000 -0.00039 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00039 0.00000 -0.00000 0.00314 -0.00000
|
|
0.00000 0.00000 -0.00039 0.00000 0.00000 -0.00314 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
|
|
Atom # 1 - Component dwn-up
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00065 0.00000 0.00000 -0.00039
|
|
0.00000 0.00000 0.00000 0.00065 0.00000 0.00000 0.00039 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00039 0.00000 0.00000 -0.00314
|
|
0.00000 0.00000 0.00000 0.00039 0.00000 0.00000 0.00314 0.00000
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 0.00065 -0.00000 -0.00000 0.00039 -0.00000
|
|
0.00000 0.00000 -0.00065 -0.00000 -0.00000 -0.00039 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00039 0.00000 -0.00000 0.00314 -0.00000
|
|
0.00000 0.00000 -0.00039 0.00000 0.00000 -0.00314 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
|
|
Atom # 2 - Component up-up
|
|
=== REAL PART:
|
|
0.32629 -0.05739 0.00003 0.00001 -0.00001 -0.00024 -0.00010 0.00008
|
|
-0.05739 39.68611 -0.00018 -0.00008 0.00006 0.00698 0.00304 -0.00235
|
|
0.00003 -0.00018 0.07346 -0.00000 0.00000 -0.15662 0.00002 -0.00002
|
|
0.00001 -0.00008 -0.00000 0.07346 0.00001 0.00002 -0.15662 -0.00006
|
|
-0.00001 0.00006 0.00000 0.00001 0.07346 -0.00002 -0.00006 -0.15662
|
|
-0.00024 0.00698 -0.15662 0.00002 -0.00002 24.40604 -0.00183 0.00230
|
|
-0.00010 0.00304 0.00002 -0.15662 -0.00006 -0.00183 24.40619 0.00512
|
|
0.00008 -0.00235 -0.00002 -0.00006 -0.15662 0.00230 0.00512 24.40621
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 -0.00000 -0.00020 -0.00000 -0.00000 0.00294
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00020 0.00000 -0.00000 -0.00294 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00294 -0.00000 -0.00000 -0.04834
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00294 0.00000 0.00000 0.04834 0.00000 -0.00000
|
|
Atom # 2 - Component dwn-dwn
|
|
=== REAL PART:
|
|
0.32629 -0.05739 0.00003 0.00001 -0.00001 -0.00024 -0.00010 0.00008
|
|
-0.05739 39.68611 -0.00018 -0.00008 0.00006 0.00698 0.00304 -0.00235
|
|
0.00003 -0.00018 0.07346 -0.00000 0.00000 -0.15662 0.00002 -0.00002
|
|
0.00001 -0.00008 -0.00000 0.07346 0.00001 0.00002 -0.15662 -0.00006
|
|
-0.00001 0.00006 0.00000 0.00001 0.07346 -0.00002 -0.00006 -0.15662
|
|
-0.00024 0.00698 -0.15662 0.00002 -0.00002 24.40604 -0.00183 0.00230
|
|
-0.00010 0.00304 0.00002 -0.15662 -0.00006 -0.00183 24.40619 0.00512
|
|
0.00008 -0.00235 -0.00002 -0.00006 -0.15662 0.00230 0.00512 24.40621
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 -0.00000 0.00020 -0.00000 -0.00000 -0.00294
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00020 0.00000 -0.00000 0.00294 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00294 -0.00000 -0.00000 0.04834
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00294 0.00000 0.00000 -0.04834 0.00000 -0.00000
|
|
Atom # 2 - Component up-dwn
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00020 0.00000 0.00000 -0.00294
|
|
0.00000 0.00000 0.00000 -0.00020 0.00000 0.00000 0.00294 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00294 0.00000 0.00000 0.04834
|
|
0.00000 0.00000 0.00000 0.00294 0.00000 0.00000 -0.04834 0.00000
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 0.00020 -0.00000 -0.00000 -0.00294 -0.00000
|
|
0.00000 0.00000 -0.00020 -0.00000 -0.00000 0.00294 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 -0.00294 0.00000 -0.00000 0.04834 -0.00000
|
|
0.00000 0.00000 0.00294 0.00000 0.00000 -0.04834 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
|
|
Atom # 2 - Component dwn-up
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00020 0.00000 0.00000 0.00294
|
|
0.00000 0.00000 0.00000 0.00020 0.00000 0.00000 -0.00294 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00294 0.00000 0.00000 -0.04834
|
|
0.00000 0.00000 0.00000 -0.00294 0.00000 0.00000 0.04834 0.00000
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 0.00020 -0.00000 -0.00000 -0.00294 -0.00000
|
|
0.00000 0.00000 -0.00020 -0.00000 -0.00000 0.00294 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 -0.00294 0.00000 -0.00000 0.04834 -0.00000
|
|
0.00000 0.00000 0.00294 0.00000 0.00000 -0.04834 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1 - Component dens (n)
|
|
=== REAL PART:
|
|
1.50794 0.00728 -0.00593 -0.00262 0.00206 -0.00006 -0.00003 0.00002
|
|
0.00728 0.00004 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000
|
|
-0.00593 -0.00001 1.31376 0.00020 -0.00021 0.00718 -0.00002 0.00002
|
|
-0.00262 -0.00000 0.00020 1.31384 -0.00031 -0.00002 0.00718 0.00005
|
|
0.00206 -0.00000 -0.00021 -0.00031 1.31385 0.00002 0.00005 0.00718
|
|
-0.00006 -0.00000 0.00718 -0.00002 0.00002 0.00004 -0.00000 0.00000
|
|
-0.00003 -0.00000 -0.00002 0.00718 0.00005 -0.00000 0.00004 0.00000
|
|
0.00002 0.00000 0.00002 0.00005 0.00718 0.00000 0.00000 0.00004
|
|
=== IMAGINARY PART:
|
|
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
-0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000
|
|
-0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000
|
|
-0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000
|
|
-0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000
|
|
0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000
|
|
-0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000
|
|
Atom # 1 - Component magn (x)
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
=== IMAGINARY PART:
|
|
-0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000
|
|
-0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
0.00001 -0.00000 -0.00000 0.00559 -0.00002 0.00000 -0.00003 -0.00000
|
|
-0.00001 0.00000 -0.00559 -0.00000 0.00001 0.00003 -0.00000 0.00000
|
|
0.00000 -0.00000 0.00002 -0.00001 -0.00000 -0.00000 0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00003 0.00000 -0.00000 -0.00000 -0.00000
|
|
-0.00000 0.00000 0.00003 0.00000 -0.00000 0.00000 -0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
Atom # 1 - Component magn (y)
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000
|
|
0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000
|
|
-0.00000 0.00000 -0.00001 -0.00000 0.00559 -0.00000 -0.00000 -0.00003
|
|
-0.00001 0.00000 -0.00001 -0.00559 -0.00000 -0.00000 0.00003 0.00000
|
|
0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000
|
|
-0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00000 -0.00000 -0.00000
|
|
-0.00000 0.00000 0.00000 0.00003 -0.00000 -0.00000 0.00000 -0.00000
|
|
Atom # 1 - Component magn (z)
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
=== IMAGINARY PART:
|
|
-0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000
|
|
-0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 -0.00000 -0.00000 0.00002 -0.00559 0.00000 0.00000 0.00003
|
|
-0.00000 0.00000 -0.00002 -0.00000 -0.00001 0.00000 -0.00000 0.00000
|
|
0.00001 -0.00000 0.00559 0.00001 -0.00000 -0.00003 0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 0.00003 -0.00000 0.00000 0.00000
|
|
-0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00003 -0.00000 0.00000 -0.00000 0.00000 -0.00000
|
|
Atom # 2 - Component dens (n)
|
|
=== REAL PART:
|
|
1.03893 -0.00154 0.01727 0.00749 -0.00579 -0.00001 -0.00000 0.00000
|
|
-0.00154 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000
|
|
0.01727 0.00000 0.99944 -0.01315 0.01656 -0.00073 0.00000 -0.00000
|
|
0.00749 -0.00000 -0.01315 1.00051 0.03683 0.00000 -0.00073 -0.00000
|
|
-0.00579 0.00000 0.01656 0.03683 1.00061 -0.00000 -0.00000 -0.00073
|
|
-0.00001 0.00000 -0.00073 0.00000 -0.00000 0.00000 -0.00000 0.00000
|
|
-0.00000 0.00000 0.00000 -0.00073 -0.00000 -0.00000 0.00000 0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00073 0.00000 0.00000 0.00000
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
-0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000
|
|
-0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000
|
|
Atom # 2 - Component magn (x)
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
=== IMAGINARY PART:
|
|
-0.00000 0.00000 -0.00002 0.00004 -0.00000 -0.00000 0.00000 -0.00000
|
|
-0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000
|
|
0.00002 -0.00000 -0.00000 0.00458 0.00005 0.00000 0.00002 -0.00000
|
|
-0.00004 0.00000 -0.00458 -0.00000 -0.00002 -0.00002 -0.00000 0.00000
|
|
0.00000 0.00000 -0.00005 0.00002 -0.00000 -0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00000 0.00002 0.00000 -0.00000 -0.00000 0.00000
|
|
-0.00000 -0.00000 -0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000
|
|
Atom # 2 - Component magn (y)
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
=== IMAGINARY PART:
|
|
-0.00000 0.00000 -0.00000 0.00001 0.00002 -0.00000 0.00000 0.00000
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00000 -0.00002 -0.00001 -0.00000 -0.00000 -0.00000
|
|
-0.00001 0.00000 0.00002 -0.00000 0.00459 -0.00000 -0.00000 0.00002
|
|
-0.00002 0.00000 0.00001 -0.00459 -0.00000 -0.00000 -0.00002 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000
|
|
-0.00000 -0.00000 0.00000 0.00000 0.00002 0.00000 -0.00000 -0.00000
|
|
-0.00000 -0.00000 0.00000 -0.00002 -0.00000 0.00000 0.00000 -0.00000
|
|
Atom # 2 - Component magn (z)
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
=== IMAGINARY PART:
|
|
-0.00000 0.00000 -0.00001 0.00000 -0.00004 -0.00000 0.00000 -0.00000
|
|
-0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000
|
|
0.00001 -0.00000 -0.00000 -0.00005 -0.00458 0.00000 0.00000 -0.00002
|
|
-0.00000 -0.00000 0.00005 -0.00000 0.00001 0.00000 0.00000 0.00000
|
|
0.00004 -0.00000 0.00458 -0.00001 -0.00000 0.00002 0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00000 -0.00000 0.00000
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000
|
|
0.00000 0.00000 0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00000
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 32.677E-22; max= 81.701E-22
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.240000000000 0.255000000000 0.249000000000
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 3.5568E-02; max dE/dt= 5.5265E-02; dE/dt below (all hartree)
|
|
1 -0.056076504060 -0.003943804555 -0.026236249948
|
|
2 0.055264952379 0.003882890920 0.025935723609
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 1.33352656564680 1.29383827500255 1.30971359126025
|
|
2 0.00000000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00256713937025 0.00778433672604 0.00334980891780
|
|
2 0.00256713937025 -0.00778433672604 -0.00334980891780
|
|
frms,max,avg= 5.1123159E-03 7.7843367E-03 -2.251E-05 5.256E-05 2.860E-05 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.13200760292029 0.40028665503595 0.17225408585303
|
|
2 0.13200760292029 -0.40028665503595 -0.17225408585303
|
|
frms,max,avg= 2.6288583E-01 4.0028666E-01 -1.157E-03 2.703E-03 1.471E-03 e/A
|
|
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
|
|
= 5.291772085900 5.291772085900 5.291772085900 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.25410 Average Vxc (hartree)= -0.34016
|
|
Eigenvalues (hartree) for nkpt= 8 k points:
|
|
kpt# 1, nband= 16, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.19950 -0.19950 0.24679 0.24679 0.24954 0.24954 0.25410 0.25410
|
|
0.39574 0.39574 0.41663 0.41663 0.64598 0.70631 0.73990 0.85043
|
|
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 : 3.88300033970698E+00
|
|
hartree : 9.47045505811586E-01
|
|
xc : -3.18573197121093E+00
|
|
Ewald energy : -8.99667321169082E+00
|
|
psp_core : -1.06397509684383E-01
|
|
local_psp : -2.96819428798717E+00
|
|
spherical_terms : 1.70503287947328E+00
|
|
total_energy : -8.72191825558146E+00
|
|
total_energy_eV : -2.37335465648169E+02
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 1, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : 6.63505969203174E-01
|
|
Ewald energy : -8.99667321169082E+00
|
|
psp_core : -1.06397509684383E-01
|
|
xc_dc : -3.61191999708402E-01
|
|
spherical_terms : 7.88384964239826E-02
|
|
total_energy_dc : -8.72191825545644E+00
|
|
total_energy_dc_eV : -2.37335465644767E+02
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -6.02874293E-04 sigma(3 2)= 1.75401356E-05
|
|
sigma(2 2)= -6.00603402E-04 sigma(3 1)= -5.15331456E-05
|
|
sigma(3 3)= -6.02702454E-04 sigma(2 1)= -2.25445875E-05
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.7713E+01 GPa]
|
|
- sigma(1 1)= -1.77371711E+01 sigma(3 2)= 5.16048520E-01
|
|
- sigma(2 2)= -1.76703592E+01 sigma(3 1)= -1.51615723E+00
|
|
- sigma(3 3)= -1.77321154E+01 sigma(2 1)= -6.63284553E-01
|
|
|
|
================================================================================
|
|
== DATASET 2 ==================================================================
|
|
- mpi_nproc: 4, omp_nthreads: 1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 2, }
|
|
dimensions: {natom: 2, nkpt: 8, mband: 16, nsppol: 1, nspinor: 2, nspden: 1, mpw: 35, }
|
|
cutoff_energies: {ecut: 5.0, pawecutdg: 10.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 1, }
|
|
...
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 5.0000000 5.0000000 G(1)= -0.1000000 0.1000000 0.1000000
|
|
R(2)= 5.0000000 0.0000000 5.0000000 G(2)= 0.1000000 -0.1000000 0.1000000
|
|
R(3)= 5.0000000 5.0000000 0.0000000 G(3)= 0.1000000 0.1000000 -0.1000000
|
|
Unit cell volume ucvol= 2.5000000E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
Coarse grid specifications (used for wave-functions):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
|
|
ecut(hartree)= 5.000 => boxcut(ratio)= 2.24794
|
|
|
|
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= 6.316547 Hartrees makes boxcut=2
|
|
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.38430
|
|
|
|
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= 14.212230 Hartrees makes boxcut=2
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 33.875 33.843
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 2, }
|
|
solver: {iscf: 17, nstep: 15, nline: 8, wfoptalg: 114, }
|
|
tolerances: {tolvrs: 1.00E-20, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
|
|
ETOT 1 -8.7465214699036 -8.747E+00 1.935E-06 1.449E+00 7.067E-03 7.067E-03
|
|
ETOT 2 -8.7228041579937 2.372E-02 8.001E-10 1.863E-01 7.374E-04 7.805E-03
|
|
ETOT 3 -8.7214942724329 1.310E-03 2.893E-09 1.264E-02 3.416E-05 7.839E-03
|
|
ETOT 4 -8.7218101349623 -3.159E-04 2.567E-10 9.962E-04 4.288E-05 7.796E-03
|
|
ETOT 5 -8.7219158871789 -1.058E-04 3.750E-11 1.769E-05 1.162E-05 7.784E-03
|
|
ETOT 6 -8.7219182370819 -2.350E-06 2.745E-12 2.418E-07 5.980E-08 7.784E-03
|
|
ETOT 7 -8.7219182517161 -1.463E-08 6.156E-14 3.035E-08 8.992E-08 7.784E-03
|
|
ETOT 8 -8.7219182550360 -3.320E-09 1.263E-14 2.735E-09 5.167E-08 7.784E-03
|
|
ETOT 9 -8.7219182554578 -4.219E-10 4.874E-16 1.094E-10 2.936E-08 7.784E-03
|
|
ETOT 10 -8.7219182554563 1.480E-12 3.936E-17 7.056E-12 2.672E-09 7.784E-03
|
|
ETOT 11 -8.7219182554564 -9.948E-14 2.796E-18 2.211E-14 2.663E-10 7.784E-03
|
|
ETOT 12 -8.7219182554564 4.619E-14 2.331E-20 2.599E-15 4.274E-10 7.784E-03
|
|
ETOT 13 -8.7219182554564 -4.796E-14 9.508E-21 4.567E-17 1.072E-11 7.784E-03
|
|
ETOT 14 -8.7219182554564 4.263E-14 8.575E-21 4.530E-18 4.594E-11 7.784E-03
|
|
ETOT 15 -8.7219182554564 -3.553E-14 8.461E-21 1.828E-19 1.500E-11 7.784E-03
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -6.02874293E-04 sigma(3 2)= 1.75401356E-05
|
|
sigma(2 2)= -6.00603402E-04 sigma(3 1)= -5.15331456E-05
|
|
sigma(3 3)= -6.02702454E-04 sigma(2 1)= -2.25445875E-05
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 15 was not enough SCF cycles to converge;
|
|
density residual= 1.828E-19 exceeds tolvrs= 1.000E-20
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 2, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.0000000, 5.0000000, ]
|
|
- [ 5.0000000, 0.0000000, 5.0000000, ]
|
|
- [ 5.0000000, 5.0000000, 0.0000000, ]
|
|
lattice_lengths: [ 7.07107, 7.07107, 7.07107, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.5000000E+02
|
|
convergence: {deltae: -3.553E-14, res2: 1.828E-19, residm: 8.461E-21, diffor: 1.500E-11, }
|
|
etotal : -8.72191826E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.54103945E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -6.02874293E-04, -2.25445875E-05, -5.15331456E-05, ]
|
|
- [ -2.25445875E-05, -6.00603402E-04, 1.75401356E-05, ]
|
|
- [ -5.15331456E-05, 1.75401356E-05, -6.02702454E-04, ]
|
|
pressure_GPa: 1.7713E+01
|
|
xred :
|
|
- [ 2.4000E-01, 2.5500E-01, 2.4900E-01, P]
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -2.56713937E-03, 7.78433673E-03, 3.34980892E-03, ]
|
|
- [ 2.56713937E-03, -7.78433673E-03, -3.34980892E-03, ]
|
|
force_length_stats: {min: 8.85479094E-03, max: 8.85479094E-03, mean: 8.85479094E-03, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 1.90690 2.68247019
|
|
2 1.90363 0.77420696
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = -0.524739755371816
|
|
Compensation charge over fine fft grid = -0.524721882542627
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1 - Component up-up
|
|
=== REAL PART:
|
|
1.36052 0.01008 -0.00007 -0.00003 0.00002 -0.00009 -0.00004 0.00003
|
|
0.01008 28.05725 -0.00011 -0.00004 0.00003 -0.00248 -0.00108 0.00083
|
|
-0.00007 -0.00011 0.26741 -0.00000 0.00000 0.01302 -0.00002 0.00003
|
|
-0.00003 -0.00004 -0.00000 0.26741 0.00001 -0.00002 0.01302 0.00007
|
|
0.00002 0.00003 0.00000 0.00001 0.26741 0.00003 0.00007 0.01302
|
|
-0.00009 -0.00248 0.01302 -0.00002 0.00003 17.66219 -0.00030 0.00042
|
|
-0.00004 -0.00108 -0.00002 0.01302 0.00007 -0.00030 17.66219 0.00107
|
|
0.00003 0.00083 0.00003 0.00007 0.01302 0.00042 0.00107 17.66218
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 -0.00000 -0.00065 -0.00000 -0.00000 -0.00039
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00065 0.00000 -0.00000 0.00039 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00039 -0.00000 -0.00000 -0.00314
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00039 0.00000 0.00000 0.00314 0.00000 -0.00000
|
|
Atom # 1 - Component dwn-dwn
|
|
=== REAL PART:
|
|
1.36052 0.01008 -0.00007 -0.00003 0.00002 -0.00009 -0.00004 0.00003
|
|
0.01008 28.05725 -0.00011 -0.00004 0.00003 -0.00248 -0.00108 0.00083
|
|
-0.00007 -0.00011 0.26741 -0.00000 0.00000 0.01302 -0.00002 0.00003
|
|
-0.00003 -0.00004 -0.00000 0.26741 0.00001 -0.00002 0.01302 0.00007
|
|
0.00002 0.00003 0.00000 0.00001 0.26741 0.00003 0.00007 0.01302
|
|
-0.00009 -0.00248 0.01302 -0.00002 0.00003 17.66219 -0.00030 0.00042
|
|
-0.00004 -0.00108 -0.00002 0.01302 0.00007 -0.00030 17.66219 0.00107
|
|
0.00003 0.00083 0.00003 0.00007 0.01302 0.00042 0.00107 17.66218
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 -0.00000 0.00065 -0.00000 -0.00000 0.00039
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00065 0.00000 -0.00000 -0.00039 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00039 -0.00000 -0.00000 0.00314
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00039 0.00000 0.00000 -0.00314 0.00000 -0.00000
|
|
Atom # 1 - Component up-dwn
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00065 0.00000 0.00000 0.00039
|
|
0.00000 0.00000 0.00000 -0.00065 0.00000 0.00000 -0.00039 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00039 0.00000 0.00000 0.00314
|
|
0.00000 0.00000 0.00000 -0.00039 0.00000 0.00000 -0.00314 0.00000
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 0.00065 -0.00000 -0.00000 0.00039 -0.00000
|
|
0.00000 0.00000 -0.00065 -0.00000 -0.00000 -0.00039 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00039 0.00000 -0.00000 0.00314 -0.00000
|
|
0.00000 0.00000 -0.00039 0.00000 0.00000 -0.00314 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
|
|
Atom # 1 - Component dwn-up
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00065 0.00000 0.00000 -0.00039
|
|
0.00000 0.00000 0.00000 0.00065 0.00000 0.00000 0.00039 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00039 0.00000 0.00000 -0.00314
|
|
0.00000 0.00000 0.00000 0.00039 0.00000 0.00000 0.00314 0.00000
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 0.00065 -0.00000 -0.00000 0.00039 -0.00000
|
|
0.00000 0.00000 -0.00065 -0.00000 -0.00000 -0.00039 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00039 0.00000 -0.00000 0.00314 -0.00000
|
|
0.00000 0.00000 -0.00039 0.00000 0.00000 -0.00314 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
|
|
Atom # 2 - Component up-up
|
|
=== REAL PART:
|
|
0.32629 -0.05739 0.00003 0.00001 -0.00001 -0.00024 -0.00010 0.00008
|
|
-0.05739 39.68611 -0.00018 -0.00008 0.00006 0.00698 0.00304 -0.00235
|
|
0.00003 -0.00018 0.07346 -0.00000 0.00000 -0.15662 0.00002 -0.00002
|
|
0.00001 -0.00008 -0.00000 0.07346 0.00001 0.00002 -0.15662 -0.00006
|
|
-0.00001 0.00006 0.00000 0.00001 0.07346 -0.00002 -0.00006 -0.15662
|
|
-0.00024 0.00698 -0.15662 0.00002 -0.00002 24.40604 -0.00183 0.00230
|
|
-0.00010 0.00304 0.00002 -0.15662 -0.00006 -0.00183 24.40619 0.00512
|
|
0.00008 -0.00235 -0.00002 -0.00006 -0.15662 0.00230 0.00512 24.40621
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 -0.00000 -0.00020 -0.00000 -0.00000 0.00294
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00020 0.00000 -0.00000 -0.00294 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00294 -0.00000 -0.00000 -0.04834
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00294 0.00000 0.00000 0.04834 0.00000 -0.00000
|
|
Atom # 2 - Component dwn-dwn
|
|
=== REAL PART:
|
|
0.32629 -0.05739 0.00003 0.00001 -0.00001 -0.00024 -0.00010 0.00008
|
|
-0.05739 39.68611 -0.00018 -0.00008 0.00006 0.00698 0.00304 -0.00235
|
|
0.00003 -0.00018 0.07346 -0.00000 0.00000 -0.15662 0.00002 -0.00002
|
|
0.00001 -0.00008 -0.00000 0.07346 0.00001 0.00002 -0.15662 -0.00006
|
|
-0.00001 0.00006 0.00000 0.00001 0.07346 -0.00002 -0.00006 -0.15662
|
|
-0.00024 0.00698 -0.15662 0.00002 -0.00002 24.40604 -0.00183 0.00230
|
|
-0.00010 0.00304 0.00002 -0.15662 -0.00006 -0.00183 24.40619 0.00512
|
|
0.00008 -0.00235 -0.00002 -0.00006 -0.15662 0.00230 0.00512 24.40621
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 -0.00000 0.00020 -0.00000 -0.00000 -0.00294
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00020 0.00000 -0.00000 0.00294 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00294 -0.00000 -0.00000 0.04834
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00294 0.00000 0.00000 -0.04834 0.00000 -0.00000
|
|
Atom # 2 - Component up-dwn
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00020 0.00000 0.00000 -0.00294
|
|
0.00000 0.00000 0.00000 -0.00020 0.00000 0.00000 0.00294 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00294 0.00000 0.00000 0.04834
|
|
0.00000 0.00000 0.00000 0.00294 0.00000 0.00000 -0.04834 0.00000
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 0.00020 -0.00000 -0.00000 -0.00294 -0.00000
|
|
0.00000 0.00000 -0.00020 -0.00000 -0.00000 0.00294 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 -0.00294 0.00000 -0.00000 0.04834 -0.00000
|
|
0.00000 0.00000 0.00294 0.00000 0.00000 -0.04834 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
|
|
Atom # 2 - Component dwn-up
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00020 0.00000 0.00000 0.00294
|
|
0.00000 0.00000 0.00000 0.00020 0.00000 0.00000 -0.00294 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00294 0.00000 0.00000 -0.04834
|
|
0.00000 0.00000 0.00000 -0.00294 0.00000 0.00000 0.04834 0.00000
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 0.00020 -0.00000 -0.00000 -0.00294 -0.00000
|
|
0.00000 0.00000 -0.00020 -0.00000 -0.00000 0.00294 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 -0.00294 0.00000 -0.00000 0.04834 -0.00000
|
|
0.00000 0.00000 0.00294 0.00000 0.00000 -0.04834 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1 - Component dens (n)
|
|
=== REAL PART:
|
|
1.50794 0.00728 -0.00593 -0.00262 0.00206 -0.00006 -0.00003 0.00002
|
|
0.00728 0.00004 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000
|
|
-0.00593 -0.00001 1.31376 0.00020 -0.00021 0.00718 -0.00002 0.00002
|
|
-0.00262 -0.00000 0.00020 1.31384 -0.00031 -0.00002 0.00718 0.00005
|
|
0.00206 -0.00000 -0.00021 -0.00031 1.31385 0.00002 0.00005 0.00718
|
|
-0.00006 -0.00000 0.00718 -0.00002 0.00002 0.00004 -0.00000 0.00000
|
|
-0.00003 -0.00000 -0.00002 0.00718 0.00005 -0.00000 0.00004 0.00000
|
|
0.00002 0.00000 0.00002 0.00005 0.00718 0.00000 0.00000 0.00004
|
|
=== IMAGINARY PART:
|
|
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
-0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000
|
|
-0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000
|
|
-0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000
|
|
-0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000
|
|
0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000
|
|
-0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000
|
|
Atom # 1 - Component magn (x)
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
=== IMAGINARY PART:
|
|
-0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000
|
|
-0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
0.00001 -0.00000 -0.00000 0.00559 -0.00002 0.00000 -0.00003 -0.00000
|
|
-0.00001 0.00000 -0.00559 -0.00000 0.00001 0.00003 -0.00000 0.00000
|
|
0.00000 -0.00000 0.00002 -0.00001 -0.00000 -0.00000 0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00003 0.00000 -0.00000 -0.00000 -0.00000
|
|
-0.00000 0.00000 0.00003 0.00000 -0.00000 0.00000 -0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
Atom # 1 - Component magn (y)
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000
|
|
0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000
|
|
-0.00000 0.00000 -0.00001 -0.00000 0.00559 -0.00000 -0.00000 -0.00003
|
|
-0.00001 0.00000 -0.00001 -0.00559 -0.00000 -0.00000 0.00003 0.00000
|
|
0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000
|
|
-0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00000 -0.00000 -0.00000
|
|
-0.00000 0.00000 0.00000 0.00003 -0.00000 -0.00000 0.00000 -0.00000
|
|
Atom # 1 - Component magn (z)
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
=== IMAGINARY PART:
|
|
-0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000
|
|
-0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 -0.00000 -0.00000 0.00002 -0.00559 0.00000 0.00000 0.00003
|
|
-0.00000 0.00000 -0.00002 -0.00000 -0.00001 0.00000 -0.00000 0.00000
|
|
0.00001 -0.00000 0.00559 0.00001 -0.00000 -0.00003 0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 0.00003 -0.00000 0.00000 0.00000
|
|
-0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00003 -0.00000 0.00000 -0.00000 0.00000 -0.00000
|
|
Atom # 2 - Component dens (n)
|
|
=== REAL PART:
|
|
1.03893 -0.00154 0.01727 0.00749 -0.00579 -0.00001 -0.00000 0.00000
|
|
-0.00154 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000
|
|
0.01727 0.00000 0.99944 -0.01315 0.01656 -0.00073 0.00000 -0.00000
|
|
0.00749 -0.00000 -0.01315 1.00051 0.03683 0.00000 -0.00073 -0.00000
|
|
-0.00579 0.00000 0.01656 0.03683 1.00061 -0.00000 -0.00000 -0.00073
|
|
-0.00001 0.00000 -0.00073 0.00000 -0.00000 0.00000 -0.00000 0.00000
|
|
-0.00000 0.00000 0.00000 -0.00073 -0.00000 -0.00000 0.00000 0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00073 0.00000 0.00000 0.00000
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
-0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000
|
|
-0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000
|
|
Atom # 2 - Component magn (x)
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
=== IMAGINARY PART:
|
|
-0.00000 0.00000 -0.00002 0.00004 -0.00000 -0.00000 0.00000 -0.00000
|
|
-0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000
|
|
0.00002 -0.00000 -0.00000 0.00458 0.00005 0.00000 0.00002 -0.00000
|
|
-0.00004 0.00000 -0.00458 -0.00000 -0.00002 -0.00002 -0.00000 0.00000
|
|
0.00000 0.00000 -0.00005 0.00002 -0.00000 -0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00000 0.00002 0.00000 -0.00000 -0.00000 0.00000
|
|
-0.00000 -0.00000 -0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000
|
|
Atom # 2 - Component magn (y)
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
=== IMAGINARY PART:
|
|
-0.00000 0.00000 -0.00000 0.00001 0.00002 -0.00000 0.00000 0.00000
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00000 -0.00002 -0.00001 -0.00000 -0.00000 -0.00000
|
|
-0.00001 0.00000 0.00002 -0.00000 0.00459 -0.00000 -0.00000 0.00002
|
|
-0.00002 0.00000 0.00001 -0.00459 -0.00000 -0.00000 -0.00002 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000
|
|
-0.00000 -0.00000 0.00000 0.00000 0.00002 0.00000 -0.00000 -0.00000
|
|
-0.00000 -0.00000 0.00000 -0.00002 -0.00000 0.00000 0.00000 -0.00000
|
|
Atom # 2 - Component magn (z)
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
=== IMAGINARY PART:
|
|
-0.00000 0.00000 -0.00001 0.00000 -0.00004 -0.00000 0.00000 -0.00000
|
|
-0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000
|
|
0.00001 -0.00000 -0.00000 -0.00005 -0.00458 0.00000 0.00000 -0.00002
|
|
-0.00000 -0.00000 0.00005 -0.00000 0.00001 0.00000 0.00000 0.00000
|
|
0.00004 -0.00000 0.00458 -0.00001 -0.00000 0.00002 0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00000 -0.00000 0.00000
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000
|
|
0.00000 0.00000 0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00000
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 32.683E-22; max= 84.609E-22
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.240000000000 0.255000000000 0.249000000000
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 3.5568E-02; max dE/dt= 5.5265E-02; dE/dt below (all hartree)
|
|
1 -0.056076504060 -0.003943804555 -0.026236249948
|
|
2 0.055264952379 0.003882890920 0.025935723609
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 1.33352656564680 1.29383827500255 1.30971359126025
|
|
2 0.00000000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00256713937025 0.00778433672604 0.00334980891780
|
|
2 0.00256713937025 -0.00778433672604 -0.00334980891780
|
|
frms,max,avg= 5.1123159E-03 7.7843367E-03 -2.251E-05 5.256E-05 2.860E-05 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.13200760292026 0.40028665503611 0.17225408585305
|
|
2 0.13200760292026 -0.40028665503611 -0.17225408585305
|
|
frms,max,avg= 2.6288583E-01 4.0028666E-01 -1.157E-03 2.703E-03 1.471E-03 e/A
|
|
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
|
|
= 5.291772085900 5.291772085900 5.291772085900 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.25410 Average Vxc (hartree)= -0.34016
|
|
Eigenvalues (hartree) for nkpt= 8 k points:
|
|
kpt# 1, nband= 16, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.19950 -0.19950 0.24679 0.24679 0.24954 0.24954 0.25410 0.25410
|
|
0.39574 0.39574 0.41663 0.41663 0.64598 0.70631 0.73990 0.85043
|
|
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 : 3.88300033970695E+00
|
|
hartree : 9.47045505811584E-01
|
|
xc : -3.18573197121096E+00
|
|
Ewald energy : -8.99667321169082E+00
|
|
psp_core : -1.06397509684383E-01
|
|
local_psp : -2.96819428798722E+00
|
|
spherical_terms : 1.70503287947334E+00
|
|
total_energy : -8.72191825558151E+00
|
|
total_energy_eV : -2.37335465648170E+02
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 2, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : 6.63505969203005E-01
|
|
Ewald energy : -8.99667321169082E+00
|
|
psp_core : -1.06397509684383E-01
|
|
xc_dc : -3.61191999708400E-01
|
|
spherical_terms : 7.88384964241587E-02
|
|
total_energy_dc : -8.72191825545643E+00
|
|
total_energy_dc_eV : -2.37335465644767E+02
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -6.02874293E-04 sigma(3 2)= 1.75401356E-05
|
|
sigma(2 2)= -6.00603402E-04 sigma(3 1)= -5.15331456E-05
|
|
sigma(3 3)= -6.02702454E-04 sigma(2 1)= -2.25445875E-05
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.7713E+01 GPa]
|
|
- sigma(1 1)= -1.77371711E+01 sigma(3 2)= 5.16048520E-01
|
|
- sigma(2 2)= -1.76703592E+01 sigma(3 1)= -1.51615723E+00
|
|
- sigma(3 3)= -1.77321154E+01 sigma(2 1)= -6.63284553E-01
|
|
|
|
================================================================================
|
|
== DATASET 3 ==================================================================
|
|
- mpi_nproc: 4, omp_nthreads: 1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 3, }
|
|
dimensions: {natom: 2, nkpt: 8, mband: 16, nsppol: 1, nspinor: 2, nspden: 1, mpw: 35, }
|
|
cutoff_energies: {ecut: 5.0, pawecutdg: 10.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 1, }
|
|
...
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 5.0000000 5.0000000 G(1)= -0.1000000 0.1000000 0.1000000
|
|
R(2)= 5.0000000 0.0000000 5.0000000 G(2)= 0.1000000 -0.1000000 0.1000000
|
|
R(3)= 5.0000000 5.0000000 0.0000000 G(3)= 0.1000000 0.1000000 -0.1000000
|
|
Unit cell volume ucvol= 2.5000000E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
Coarse grid specifications (used for wave-functions):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
|
|
ecut(hartree)= 5.000 => boxcut(ratio)= 2.24794
|
|
|
|
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= 6.316547 Hartrees makes boxcut=2
|
|
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.38430
|
|
|
|
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= 14.212230 Hartrees makes boxcut=2
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 33.875 33.843
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 3, }
|
|
solver: {iscf: 17, nstep: 15, nline: 8, wfoptalg: 111, }
|
|
tolerances: {tolvrs: 1.00E-20, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
|
|
ETOT 1 -8.7465066108556 -8.747E+00 2.183E-03 1.450E+00 7.030E-03 7.030E-03
|
|
ETOT 2 -8.7228009043643 2.371E-02 6.507E-05 1.862E-01 7.742E-04 7.804E-03
|
|
ETOT 3 -8.7214937402392 1.307E-03 6.290E-05 1.266E-02 3.816E-05 7.842E-03
|
|
ETOT 4 -8.7218102235340 -3.165E-04 4.334E-05 9.969E-04 4.644E-05 7.796E-03
|
|
ETOT 5 -8.7219159699400 -1.057E-04 3.612E-05 1.731E-05 1.123E-05 7.785E-03
|
|
ETOT 6 -8.7219182381703 -2.268E-06 2.744E-05 2.673E-07 5.664E-07 7.784E-03
|
|
ETOT 7 -8.7219182510870 -1.292E-08 2.304E-05 3.176E-08 9.137E-08 7.784E-03
|
|
ETOT 8 -8.7219182550586 -3.972E-09 1.843E-05 2.454E-09 4.081E-08 7.784E-03
|
|
ETOT 9 -8.7219182554529 -3.944E-10 1.552E-05 9.987E-11 2.266E-08 7.784E-03
|
|
ETOT 10 -8.7219182554567 -3.734E-12 1.275E-05 5.431E-12 2.520E-09 7.784E-03
|
|
ETOT 11 -8.7219182554564 2.309E-13 1.075E-05 2.162E-14 8.255E-10 7.784E-03
|
|
ETOT 12 -8.7219182554564 3.553E-14 8.957E-06 2.671E-15 2.929E-10 7.784E-03
|
|
ETOT 13 -8.7219182554564 2.487E-14 7.555E-06 4.422E-17 2.908E-11 7.784E-03
|
|
ETOT 14 -8.7219182554565 -9.059E-14 6.342E-06 3.808E-18 2.636E-11 7.784E-03
|
|
ETOT 15 -8.7219182554564 2.132E-14 5.353E-06 9.855E-20 3.988E-12 7.784E-03
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -6.02874293E-04 sigma(3 2)= 1.75401355E-05
|
|
sigma(2 2)= -6.00603401E-04 sigma(3 1)= -5.15331452E-05
|
|
sigma(3 3)= -6.02702453E-04 sigma(2 1)= -2.25445874E-05
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 15 was not enough SCF cycles to converge;
|
|
density residual= 9.855E-20 exceeds tolvrs= 1.000E-20
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 3, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.0000000, 5.0000000, ]
|
|
- [ 5.0000000, 0.0000000, 5.0000000, ]
|
|
- [ 5.0000000, 5.0000000, 0.0000000, ]
|
|
lattice_lengths: [ 7.07107, 7.07107, 7.07107, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.5000000E+02
|
|
convergence: {deltae: 2.132E-14, res2: 9.855E-20, residm: 5.353E-06, diffor: 3.988E-12, }
|
|
etotal : -8.72191826E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.54103945E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -6.02874293E-04, -2.25445874E-05, -5.15331452E-05, ]
|
|
- [ -2.25445874E-05, -6.00603401E-04, 1.75401355E-05, ]
|
|
- [ -5.15331452E-05, 1.75401355E-05, -6.02702453E-04, ]
|
|
pressure_GPa: 1.7713E+01
|
|
xred :
|
|
- [ 2.4000E-01, 2.5500E-01, 2.4900E-01, P]
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -2.56713936E-03, 7.78433669E-03, 3.34980890E-03, ]
|
|
- [ 2.56713936E-03, -7.78433669E-03, -3.34980890E-03, ]
|
|
force_length_stats: {min: 8.85479090E-03, max: 8.85479090E-03, mean: 8.85479090E-03, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 1.90690 2.68247019
|
|
2 1.90363 0.77420696
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = -0.524739755276673
|
|
Compensation charge over fine fft grid = -0.524721882545788
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1 - Component up-up
|
|
=== REAL PART:
|
|
1.36052 0.01008 -0.00007 -0.00003 0.00002 -0.00009 -0.00004 0.00003
|
|
0.01008 28.05725 -0.00011 -0.00004 0.00003 -0.00248 -0.00108 0.00083
|
|
-0.00007 -0.00011 0.26741 -0.00000 0.00000 0.01302 -0.00002 0.00003
|
|
-0.00003 -0.00004 -0.00000 0.26741 0.00001 -0.00002 0.01302 0.00007
|
|
0.00002 0.00003 0.00000 0.00001 0.26741 0.00003 0.00007 0.01302
|
|
-0.00009 -0.00248 0.01302 -0.00002 0.00003 17.66219 -0.00030 0.00042
|
|
-0.00004 -0.00108 -0.00002 0.01302 0.00007 -0.00030 17.66219 0.00107
|
|
0.00003 0.00083 0.00003 0.00007 0.01302 0.00042 0.00107 17.66218
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 -0.00000 -0.00065 -0.00000 -0.00000 -0.00039
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00065 0.00000 -0.00000 0.00039 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00039 -0.00000 -0.00000 -0.00314
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00039 0.00000 0.00000 0.00314 0.00000 -0.00000
|
|
Atom # 1 - Component dwn-dwn
|
|
=== REAL PART:
|
|
1.36052 0.01008 -0.00007 -0.00003 0.00002 -0.00009 -0.00004 0.00003
|
|
0.01008 28.05725 -0.00011 -0.00004 0.00003 -0.00248 -0.00108 0.00083
|
|
-0.00007 -0.00011 0.26741 -0.00000 0.00000 0.01302 -0.00002 0.00003
|
|
-0.00003 -0.00004 -0.00000 0.26741 0.00001 -0.00002 0.01302 0.00007
|
|
0.00002 0.00003 0.00000 0.00001 0.26741 0.00003 0.00007 0.01302
|
|
-0.00009 -0.00248 0.01302 -0.00002 0.00003 17.66219 -0.00030 0.00042
|
|
-0.00004 -0.00108 -0.00002 0.01302 0.00007 -0.00030 17.66219 0.00107
|
|
0.00003 0.00083 0.00003 0.00007 0.01302 0.00042 0.00107 17.66218
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 -0.00000 0.00065 -0.00000 -0.00000 0.00039
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00065 0.00000 -0.00000 -0.00039 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00039 -0.00000 -0.00000 0.00314
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00039 0.00000 0.00000 -0.00314 0.00000 -0.00000
|
|
Atom # 1 - Component up-dwn
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00065 0.00000 0.00000 0.00039
|
|
0.00000 0.00000 0.00000 -0.00065 0.00000 0.00000 -0.00039 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00039 0.00000 0.00000 0.00314
|
|
0.00000 0.00000 0.00000 -0.00039 0.00000 0.00000 -0.00314 0.00000
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 0.00065 -0.00000 -0.00000 0.00039 -0.00000
|
|
0.00000 0.00000 -0.00065 -0.00000 -0.00000 -0.00039 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00039 0.00000 -0.00000 0.00314 -0.00000
|
|
0.00000 0.00000 -0.00039 0.00000 0.00000 -0.00314 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
|
|
Atom # 1 - Component dwn-up
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00065 0.00000 0.00000 -0.00039
|
|
0.00000 0.00000 0.00000 0.00065 0.00000 0.00000 0.00039 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00039 0.00000 0.00000 -0.00314
|
|
0.00000 0.00000 0.00000 0.00039 0.00000 0.00000 0.00314 0.00000
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 0.00065 -0.00000 -0.00000 0.00039 -0.00000
|
|
0.00000 0.00000 -0.00065 -0.00000 -0.00000 -0.00039 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00039 0.00000 -0.00000 0.00314 -0.00000
|
|
0.00000 0.00000 -0.00039 0.00000 0.00000 -0.00314 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
|
|
Atom # 2 - Component up-up
|
|
=== REAL PART:
|
|
0.32629 -0.05739 0.00003 0.00001 -0.00001 -0.00024 -0.00010 0.00008
|
|
-0.05739 39.68611 -0.00018 -0.00008 0.00006 0.00698 0.00304 -0.00235
|
|
0.00003 -0.00018 0.07346 -0.00000 0.00000 -0.15662 0.00002 -0.00002
|
|
0.00001 -0.00008 -0.00000 0.07346 0.00001 0.00002 -0.15662 -0.00006
|
|
-0.00001 0.00006 0.00000 0.00001 0.07346 -0.00002 -0.00006 -0.15662
|
|
-0.00024 0.00698 -0.15662 0.00002 -0.00002 24.40604 -0.00183 0.00230
|
|
-0.00010 0.00304 0.00002 -0.15662 -0.00006 -0.00183 24.40619 0.00512
|
|
0.00008 -0.00235 -0.00002 -0.00006 -0.15662 0.00230 0.00512 24.40621
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 -0.00000 -0.00020 -0.00000 -0.00000 0.00294
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00020 0.00000 -0.00000 -0.00294 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00294 -0.00000 -0.00000 -0.04834
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00294 0.00000 0.00000 0.04834 0.00000 -0.00000
|
|
Atom # 2 - Component dwn-dwn
|
|
=== REAL PART:
|
|
0.32629 -0.05739 0.00003 0.00001 -0.00001 -0.00024 -0.00010 0.00008
|
|
-0.05739 39.68611 -0.00018 -0.00008 0.00006 0.00698 0.00304 -0.00235
|
|
0.00003 -0.00018 0.07346 -0.00000 0.00000 -0.15662 0.00002 -0.00002
|
|
0.00001 -0.00008 -0.00000 0.07346 0.00001 0.00002 -0.15662 -0.00006
|
|
-0.00001 0.00006 0.00000 0.00001 0.07346 -0.00002 -0.00006 -0.15662
|
|
-0.00024 0.00698 -0.15662 0.00002 -0.00002 24.40604 -0.00183 0.00230
|
|
-0.00010 0.00304 0.00002 -0.15662 -0.00006 -0.00183 24.40619 0.00512
|
|
0.00008 -0.00235 -0.00002 -0.00006 -0.15662 0.00230 0.00512 24.40621
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 -0.00000 0.00020 -0.00000 -0.00000 -0.00294
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00020 0.00000 -0.00000 0.00294 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00294 -0.00000 -0.00000 0.04834
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00294 0.00000 0.00000 -0.04834 0.00000 -0.00000
|
|
Atom # 2 - Component up-dwn
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00020 0.00000 0.00000 -0.00294
|
|
0.00000 0.00000 0.00000 -0.00020 0.00000 0.00000 0.00294 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00294 0.00000 0.00000 0.04834
|
|
0.00000 0.00000 0.00000 0.00294 0.00000 0.00000 -0.04834 0.00000
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 0.00020 -0.00000 -0.00000 -0.00294 -0.00000
|
|
0.00000 0.00000 -0.00020 -0.00000 -0.00000 0.00294 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 -0.00294 0.00000 -0.00000 0.04834 -0.00000
|
|
0.00000 0.00000 0.00294 0.00000 0.00000 -0.04834 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
|
|
Atom # 2 - Component dwn-up
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00020 0.00000 0.00000 0.00294
|
|
0.00000 0.00000 0.00000 0.00020 0.00000 0.00000 -0.00294 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00294 0.00000 0.00000 -0.04834
|
|
0.00000 0.00000 0.00000 -0.00294 0.00000 0.00000 0.04834 0.00000
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 0.00020 -0.00000 -0.00000 -0.00294 -0.00000
|
|
0.00000 0.00000 -0.00020 -0.00000 -0.00000 0.00294 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 -0.00294 0.00000 -0.00000 0.04834 -0.00000
|
|
0.00000 0.00000 0.00294 0.00000 0.00000 -0.04834 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1 - Component dens (n)
|
|
=== REAL PART:
|
|
1.50794 0.00728 -0.00593 -0.00262 0.00206 -0.00006 -0.00003 0.00002
|
|
0.00728 0.00004 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000
|
|
-0.00593 -0.00001 1.31376 0.00020 -0.00021 0.00718 -0.00002 0.00002
|
|
-0.00262 -0.00000 0.00020 1.31384 -0.00031 -0.00002 0.00718 0.00005
|
|
0.00206 -0.00000 -0.00021 -0.00031 1.31385 0.00002 0.00005 0.00718
|
|
-0.00006 -0.00000 0.00718 -0.00002 0.00002 0.00004 -0.00000 0.00000
|
|
-0.00003 -0.00000 -0.00002 0.00718 0.00005 -0.00000 0.00004 0.00000
|
|
0.00002 0.00000 0.00002 0.00005 0.00718 0.00000 0.00000 0.00004
|
|
=== IMAGINARY PART:
|
|
-0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000
|
|
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
-0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
-0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
|
|
Atom # 1 - Component magn (x)
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
=== IMAGINARY PART:
|
|
-0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000
|
|
-0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
0.00001 -0.00000 -0.00000 0.00559 -0.00002 0.00000 -0.00003 -0.00000
|
|
-0.00001 0.00000 -0.00559 -0.00000 0.00001 0.00003 -0.00000 0.00000
|
|
0.00000 -0.00000 0.00002 -0.00001 -0.00000 -0.00000 0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00003 0.00000 -0.00000 -0.00000 -0.00000
|
|
-0.00000 0.00000 0.00003 0.00000 -0.00000 0.00000 -0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
Atom # 1 - Component magn (y)
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000
|
|
0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000
|
|
-0.00000 0.00000 -0.00001 -0.00000 0.00559 -0.00000 -0.00000 -0.00003
|
|
-0.00001 0.00000 -0.00001 -0.00559 -0.00000 -0.00000 0.00003 0.00000
|
|
0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000
|
|
-0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00000 -0.00000 -0.00000
|
|
-0.00000 0.00000 0.00000 0.00003 -0.00000 -0.00000 0.00000 -0.00000
|
|
Atom # 1 - Component magn (z)
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
=== IMAGINARY PART:
|
|
-0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000
|
|
-0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 -0.00000 -0.00000 0.00002 -0.00559 0.00000 0.00000 0.00003
|
|
-0.00000 0.00000 -0.00002 -0.00000 -0.00001 0.00000 -0.00000 0.00000
|
|
0.00001 -0.00000 0.00559 0.00001 -0.00000 -0.00003 0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 0.00003 -0.00000 0.00000 0.00000
|
|
-0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00003 -0.00000 0.00000 -0.00000 0.00000 -0.00000
|
|
Atom # 2 - Component dens (n)
|
|
=== REAL PART:
|
|
1.03893 -0.00154 0.01727 0.00749 -0.00579 -0.00001 -0.00000 0.00000
|
|
-0.00154 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000
|
|
0.01727 0.00000 0.99944 -0.01315 0.01656 -0.00073 0.00000 -0.00000
|
|
0.00749 -0.00000 -0.01315 1.00051 0.03683 0.00000 -0.00073 -0.00000
|
|
-0.00579 0.00000 0.01656 0.03683 1.00061 -0.00000 -0.00000 -0.00073
|
|
-0.00001 0.00000 -0.00073 0.00000 -0.00000 0.00000 -0.00000 0.00000
|
|
-0.00000 0.00000 0.00000 -0.00073 -0.00000 -0.00000 0.00000 0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00073 0.00000 0.00000 0.00000
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000
|
|
0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000
|
|
0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000
|
|
0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000
|
|
0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
Atom # 2 - Component magn (x)
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
=== IMAGINARY PART:
|
|
-0.00000 0.00000 -0.00002 0.00004 -0.00000 -0.00000 0.00000 -0.00000
|
|
-0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000
|
|
0.00002 -0.00000 -0.00000 0.00458 0.00005 0.00000 0.00002 -0.00000
|
|
-0.00004 0.00000 -0.00458 -0.00000 -0.00002 -0.00002 -0.00000 0.00000
|
|
0.00000 0.00000 -0.00005 0.00002 -0.00000 -0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00000 0.00002 0.00000 -0.00000 -0.00000 0.00000
|
|
-0.00000 -0.00000 -0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000
|
|
Atom # 2 - Component magn (y)
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
=== IMAGINARY PART:
|
|
-0.00000 0.00000 -0.00000 0.00001 0.00002 -0.00000 0.00000 0.00000
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00000 -0.00002 -0.00001 -0.00000 -0.00000 -0.00000
|
|
-0.00001 0.00000 0.00002 -0.00000 0.00459 -0.00000 -0.00000 0.00002
|
|
-0.00002 0.00000 0.00001 -0.00459 -0.00000 -0.00000 -0.00002 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000
|
|
-0.00000 -0.00000 0.00000 0.00000 0.00002 0.00000 -0.00000 -0.00000
|
|
-0.00000 -0.00000 0.00000 -0.00002 -0.00000 0.00000 0.00000 -0.00000
|
|
Atom # 2 - Component magn (z)
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
=== IMAGINARY PART:
|
|
-0.00000 0.00000 -0.00001 0.00000 -0.00004 -0.00000 0.00000 -0.00000
|
|
-0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000
|
|
0.00001 -0.00000 -0.00000 -0.00005 -0.00458 0.00000 0.00000 -0.00002
|
|
-0.00000 -0.00000 0.00005 -0.00000 0.00001 0.00000 0.00000 0.00000
|
|
0.00004 -0.00000 0.00458 -0.00001 -0.00000 0.00002 0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00000 -0.00000 0.00000
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000
|
|
0.00000 0.00000 0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00000
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 58.499E-09; max= 53.528E-07
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.240000000000 0.255000000000 0.249000000000
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 3.5568E-02; max dE/dt= 5.5265E-02; dE/dt below (all hartree)
|
|
1 -0.056076503635 -0.003943804514 -0.026236249787
|
|
2 0.055264952266 0.003882890911 0.025935723561
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 1.33352656564680 1.29383827500255 1.30971359126025
|
|
2 0.00000000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00256713935645 0.00778433669123 0.00334980889893
|
|
2 0.00256713935645 -0.00778433669123 -0.00334980889893
|
|
frms,max,avg= 5.1123159E-03 7.7843367E-03 -2.251E-05 5.256E-05 2.860E-05 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.13200760221040 0.40028665324574 0.17225408488242
|
|
2 0.13200760221040 -0.40028665324574 -0.17225408488242
|
|
frms,max,avg= 2.6288583E-01 4.0028665E-01 -1.157E-03 2.703E-03 1.471E-03 e/A
|
|
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
|
|
= 5.291772085900 5.291772085900 5.291772085900 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.25410 Average Vxc (hartree)= -0.34016
|
|
Eigenvalues (hartree) for nkpt= 8 k points:
|
|
kpt# 1, nband= 16, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.19950 -0.19950 0.24679 0.24679 0.24954 0.24954 0.25410 0.25410
|
|
0.39574 0.39574 0.41663 0.41668 0.41832 0.41837 0.41942 0.41978
|
|
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 : 3.88300033960419E+00
|
|
hartree : 9.47045505760971E-01
|
|
xc : -3.18573197114067E+00
|
|
Ewald energy : -8.99667321169082E+00
|
|
psp_core : -1.06397509684383E-01
|
|
local_psp : -2.96819428783532E+00
|
|
spherical_terms : 1.70503287927153E+00
|
|
total_energy : -8.72191825571449E+00
|
|
total_energy_eV : -2.37335465651789E+02
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 3, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : 6.63505969144517E-01
|
|
Ewald energy : -8.99667321169082E+00
|
|
psp_core : -1.06397509684383E-01
|
|
xc_dc : -3.61191999677264E-01
|
|
spherical_terms : 7.88384964515014E-02
|
|
total_energy_dc : -8.72191825545645E+00
|
|
total_energy_dc_eV : -2.37335465644767E+02
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -6.02874293E-04 sigma(3 2)= 1.75401355E-05
|
|
sigma(2 2)= -6.00603401E-04 sigma(3 1)= -5.15331452E-05
|
|
sigma(3 3)= -6.02702453E-04 sigma(2 1)= -2.25445874E-05
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.7713E+01 GPa]
|
|
- sigma(1 1)= -1.77371711E+01 sigma(3 2)= 5.16048516E-01
|
|
- sigma(2 2)= -1.76703592E+01 sigma(3 1)= -1.51615722E+00
|
|
- sigma(3 3)= -1.77321154E+01 sigma(2 1)= -6.63284548E-01
|
|
|
|
================================================================================
|
|
== DATASET 4 ==================================================================
|
|
- mpi_nproc: 4, omp_nthreads: 1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 4, }
|
|
dimensions: {natom: 2, nkpt: 8, mband: 16, nsppol: 1, nspinor: 2, nspden: 1, mpw: 35, }
|
|
cutoff_energies: {ecut: 5.0, pawecutdg: 10.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 1, }
|
|
...
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 5.0000000 5.0000000 G(1)= -0.1000000 0.1000000 0.1000000
|
|
R(2)= 5.0000000 0.0000000 5.0000000 G(2)= 0.1000000 -0.1000000 0.1000000
|
|
R(3)= 5.0000000 5.0000000 0.0000000 G(3)= 0.1000000 0.1000000 -0.1000000
|
|
Unit cell volume ucvol= 2.5000000E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
Coarse grid specifications (used for wave-functions):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
|
|
ecut(hartree)= 5.000 => boxcut(ratio)= 2.24794
|
|
|
|
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= 6.316547 Hartrees makes boxcut=2
|
|
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.38430
|
|
|
|
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= 14.212230 Hartrees makes boxcut=2
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 33.875 33.843
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 4, }
|
|
solver: {iscf: 17, nstep: 15, nline: 8, wfoptalg: 111, }
|
|
tolerances: {tolvrs: 1.00E-20, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
|
|
ETOT 1 -8.7465066108556 -8.747E+00 2.183E-03 1.450E+00 7.030E-03 7.030E-03
|
|
ETOT 2 -8.7228009043643 2.371E-02 6.507E-05 1.862E-01 7.742E-04 7.804E-03
|
|
ETOT 3 -8.7214937402392 1.307E-03 6.290E-05 1.266E-02 3.816E-05 7.842E-03
|
|
ETOT 4 -8.7218102235340 -3.165E-04 4.334E-05 9.969E-04 4.644E-05 7.796E-03
|
|
ETOT 5 -8.7219159699399 -1.057E-04 3.612E-05 1.731E-05 1.123E-05 7.785E-03
|
|
ETOT 6 -8.7219182381703 -2.268E-06 2.744E-05 2.673E-07 5.664E-07 7.784E-03
|
|
ETOT 7 -8.7219182510870 -1.292E-08 2.304E-05 3.176E-08 9.137E-08 7.784E-03
|
|
ETOT 8 -8.7219182550585 -3.972E-09 1.843E-05 2.454E-09 4.081E-08 7.784E-03
|
|
ETOT 9 -8.7219182554529 -3.944E-10 1.552E-05 9.987E-11 2.266E-08 7.784E-03
|
|
ETOT 10 -8.7219182554567 -3.745E-12 1.275E-05 5.431E-12 2.520E-09 7.784E-03
|
|
ETOT 11 -8.7219182554564 2.558E-13 1.075E-05 2.162E-14 8.255E-10 7.784E-03
|
|
ETOT 12 -8.7219182554564 3.730E-14 8.957E-06 2.671E-15 2.929E-10 7.784E-03
|
|
ETOT 13 -8.7219182554564 1.421E-14 7.555E-06 4.422E-17 2.908E-11 7.784E-03
|
|
ETOT 14 -8.7219182554565 -1.101E-13 6.342E-06 3.807E-18 2.636E-11 7.784E-03
|
|
ETOT 15 -8.7219182554564 6.573E-14 5.353E-06 9.865E-20 3.986E-12 7.784E-03
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -6.02874293E-04 sigma(3 2)= 1.75401355E-05
|
|
sigma(2 2)= -6.00603401E-04 sigma(3 1)= -5.15331452E-05
|
|
sigma(3 3)= -6.02702453E-04 sigma(2 1)= -2.25445874E-05
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 15 was not enough SCF cycles to converge;
|
|
density residual= 9.865E-20 exceeds tolvrs= 1.000E-20
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 4, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.0000000, 5.0000000, ]
|
|
- [ 5.0000000, 0.0000000, 5.0000000, ]
|
|
- [ 5.0000000, 5.0000000, 0.0000000, ]
|
|
lattice_lengths: [ 7.07107, 7.07107, 7.07107, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.5000000E+02
|
|
convergence: {deltae: 6.573E-14, res2: 9.865E-20, residm: 5.353E-06, diffor: 3.986E-12, }
|
|
etotal : -8.72191826E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.54103945E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -6.02874293E-04, -2.25445874E-05, -5.15331452E-05, ]
|
|
- [ -2.25445874E-05, -6.00603401E-04, 1.75401355E-05, ]
|
|
- [ -5.15331452E-05, 1.75401355E-05, -6.02702453E-04, ]
|
|
pressure_GPa: 1.7713E+01
|
|
xred :
|
|
- [ 2.4000E-01, 2.5500E-01, 2.4900E-01, P]
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -2.56713936E-03, 7.78433669E-03, 3.34980890E-03, ]
|
|
- [ 2.56713936E-03, -7.78433669E-03, -3.34980890E-03, ]
|
|
force_length_stats: {min: 8.85479090E-03, max: 8.85479090E-03, mean: 8.85479090E-03, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 1.90690 2.68247019
|
|
2 1.90363 0.77420696
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = -0.524739755276593
|
|
Compensation charge over fine fft grid = -0.524721882545880
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1 - Component up-up
|
|
=== REAL PART:
|
|
1.36052 0.01008 -0.00007 -0.00003 0.00002 -0.00009 -0.00004 0.00003
|
|
0.01008 28.05725 -0.00011 -0.00004 0.00003 -0.00248 -0.00108 0.00083
|
|
-0.00007 -0.00011 0.26741 -0.00000 0.00000 0.01302 -0.00002 0.00003
|
|
-0.00003 -0.00004 -0.00000 0.26741 0.00001 -0.00002 0.01302 0.00007
|
|
0.00002 0.00003 0.00000 0.00001 0.26741 0.00003 0.00007 0.01302
|
|
-0.00009 -0.00248 0.01302 -0.00002 0.00003 17.66219 -0.00030 0.00042
|
|
-0.00004 -0.00108 -0.00002 0.01302 0.00007 -0.00030 17.66219 0.00107
|
|
0.00003 0.00083 0.00003 0.00007 0.01302 0.00042 0.00107 17.66218
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 -0.00000 -0.00065 -0.00000 -0.00000 -0.00039
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00065 0.00000 -0.00000 0.00039 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00039 -0.00000 -0.00000 -0.00314
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00039 0.00000 0.00000 0.00314 0.00000 -0.00000
|
|
Atom # 1 - Component dwn-dwn
|
|
=== REAL PART:
|
|
1.36052 0.01008 -0.00007 -0.00003 0.00002 -0.00009 -0.00004 0.00003
|
|
0.01008 28.05725 -0.00011 -0.00004 0.00003 -0.00248 -0.00108 0.00083
|
|
-0.00007 -0.00011 0.26741 -0.00000 0.00000 0.01302 -0.00002 0.00003
|
|
-0.00003 -0.00004 -0.00000 0.26741 0.00001 -0.00002 0.01302 0.00007
|
|
0.00002 0.00003 0.00000 0.00001 0.26741 0.00003 0.00007 0.01302
|
|
-0.00009 -0.00248 0.01302 -0.00002 0.00003 17.66219 -0.00030 0.00042
|
|
-0.00004 -0.00108 -0.00002 0.01302 0.00007 -0.00030 17.66219 0.00107
|
|
0.00003 0.00083 0.00003 0.00007 0.01302 0.00042 0.00107 17.66218
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 -0.00000 0.00065 -0.00000 -0.00000 0.00039
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00065 0.00000 -0.00000 -0.00039 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00039 -0.00000 -0.00000 0.00314
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00039 0.00000 0.00000 -0.00314 0.00000 -0.00000
|
|
Atom # 1 - Component up-dwn
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00065 0.00000 0.00000 0.00039
|
|
0.00000 0.00000 0.00000 -0.00065 0.00000 0.00000 -0.00039 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00039 0.00000 0.00000 0.00314
|
|
0.00000 0.00000 0.00000 -0.00039 0.00000 0.00000 -0.00314 0.00000
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 0.00065 -0.00000 -0.00000 0.00039 -0.00000
|
|
0.00000 0.00000 -0.00065 -0.00000 -0.00000 -0.00039 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00039 0.00000 -0.00000 0.00314 -0.00000
|
|
0.00000 0.00000 -0.00039 0.00000 0.00000 -0.00314 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
|
|
Atom # 1 - Component dwn-up
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00065 0.00000 0.00000 -0.00039
|
|
0.00000 0.00000 0.00000 0.00065 0.00000 0.00000 0.00039 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00039 0.00000 0.00000 -0.00314
|
|
0.00000 0.00000 0.00000 0.00039 0.00000 0.00000 0.00314 0.00000
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 0.00065 -0.00000 -0.00000 0.00039 -0.00000
|
|
0.00000 0.00000 -0.00065 -0.00000 -0.00000 -0.00039 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00039 0.00000 -0.00000 0.00314 -0.00000
|
|
0.00000 0.00000 -0.00039 0.00000 0.00000 -0.00314 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
|
|
Atom # 2 - Component up-up
|
|
=== REAL PART:
|
|
0.32629 -0.05739 0.00003 0.00001 -0.00001 -0.00024 -0.00010 0.00008
|
|
-0.05739 39.68611 -0.00018 -0.00008 0.00006 0.00698 0.00304 -0.00235
|
|
0.00003 -0.00018 0.07346 -0.00000 0.00000 -0.15662 0.00002 -0.00002
|
|
0.00001 -0.00008 -0.00000 0.07346 0.00001 0.00002 -0.15662 -0.00006
|
|
-0.00001 0.00006 0.00000 0.00001 0.07346 -0.00002 -0.00006 -0.15662
|
|
-0.00024 0.00698 -0.15662 0.00002 -0.00002 24.40604 -0.00183 0.00230
|
|
-0.00010 0.00304 0.00002 -0.15662 -0.00006 -0.00183 24.40619 0.00512
|
|
0.00008 -0.00235 -0.00002 -0.00006 -0.15662 0.00230 0.00512 24.40621
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 -0.00000 -0.00020 -0.00000 -0.00000 0.00294
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00020 0.00000 -0.00000 -0.00294 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00294 -0.00000 -0.00000 -0.04834
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00294 0.00000 0.00000 0.04834 0.00000 -0.00000
|
|
Atom # 2 - Component dwn-dwn
|
|
=== REAL PART:
|
|
0.32629 -0.05739 0.00003 0.00001 -0.00001 -0.00024 -0.00010 0.00008
|
|
-0.05739 39.68611 -0.00018 -0.00008 0.00006 0.00698 0.00304 -0.00235
|
|
0.00003 -0.00018 0.07346 -0.00000 0.00000 -0.15662 0.00002 -0.00002
|
|
0.00001 -0.00008 -0.00000 0.07346 0.00001 0.00002 -0.15662 -0.00006
|
|
-0.00001 0.00006 0.00000 0.00001 0.07346 -0.00002 -0.00006 -0.15662
|
|
-0.00024 0.00698 -0.15662 0.00002 -0.00002 24.40604 -0.00183 0.00230
|
|
-0.00010 0.00304 0.00002 -0.15662 -0.00006 -0.00183 24.40619 0.00512
|
|
0.00008 -0.00235 -0.00002 -0.00006 -0.15662 0.00230 0.00512 24.40621
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 -0.00000 0.00020 -0.00000 -0.00000 -0.00294
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00020 0.00000 -0.00000 0.00294 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00294 -0.00000 -0.00000 0.04834
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00294 0.00000 0.00000 -0.04834 0.00000 -0.00000
|
|
Atom # 2 - Component up-dwn
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00020 0.00000 0.00000 -0.00294
|
|
0.00000 0.00000 0.00000 -0.00020 0.00000 0.00000 0.00294 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00294 0.00000 0.00000 0.04834
|
|
0.00000 0.00000 0.00000 0.00294 0.00000 0.00000 -0.04834 0.00000
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 0.00020 -0.00000 -0.00000 -0.00294 -0.00000
|
|
0.00000 0.00000 -0.00020 -0.00000 -0.00000 0.00294 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 -0.00294 0.00000 -0.00000 0.04834 -0.00000
|
|
0.00000 0.00000 0.00294 0.00000 0.00000 -0.04834 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
|
|
Atom # 2 - Component dwn-up
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00020 0.00000 0.00000 0.00294
|
|
0.00000 0.00000 0.00000 0.00020 0.00000 0.00000 -0.00294 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00294 0.00000 0.00000 -0.04834
|
|
0.00000 0.00000 0.00000 -0.00294 0.00000 0.00000 0.04834 0.00000
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 0.00020 -0.00000 -0.00000 -0.00294 -0.00000
|
|
0.00000 0.00000 -0.00020 -0.00000 -0.00000 0.00294 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 -0.00294 0.00000 -0.00000 0.04834 -0.00000
|
|
0.00000 0.00000 0.00294 0.00000 0.00000 -0.04834 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1 - Component dens (n)
|
|
=== REAL PART:
|
|
1.50794 0.00728 -0.00593 -0.00262 0.00206 -0.00006 -0.00003 0.00002
|
|
0.00728 0.00004 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000
|
|
-0.00593 -0.00001 1.31376 0.00020 -0.00021 0.00718 -0.00002 0.00002
|
|
-0.00262 -0.00000 0.00020 1.31384 -0.00031 -0.00002 0.00718 0.00005
|
|
0.00206 -0.00000 -0.00021 -0.00031 1.31385 0.00002 0.00005 0.00718
|
|
-0.00006 -0.00000 0.00718 -0.00002 0.00002 0.00004 -0.00000 0.00000
|
|
-0.00003 -0.00000 -0.00002 0.00718 0.00005 -0.00000 0.00004 0.00000
|
|
0.00002 0.00000 0.00002 0.00005 0.00718 0.00000 0.00000 0.00004
|
|
=== IMAGINARY PART:
|
|
-0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000
|
|
-0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000
|
|
-0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000
|
|
-0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000
|
|
-0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
Atom # 1 - Component magn (x)
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
=== IMAGINARY PART:
|
|
-0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000
|
|
-0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
0.00001 -0.00000 -0.00000 0.00559 -0.00002 0.00000 -0.00003 -0.00000
|
|
-0.00001 0.00000 -0.00559 -0.00000 0.00001 0.00003 -0.00000 0.00000
|
|
0.00000 -0.00000 0.00002 -0.00001 -0.00000 -0.00000 0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00003 0.00000 -0.00000 -0.00000 -0.00000
|
|
-0.00000 0.00000 0.00003 0.00000 -0.00000 0.00000 -0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
Atom # 1 - Component magn (y)
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000
|
|
0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000
|
|
-0.00000 0.00000 -0.00001 -0.00000 0.00559 -0.00000 -0.00000 -0.00003
|
|
-0.00001 0.00000 -0.00001 -0.00559 -0.00000 -0.00000 0.00003 0.00000
|
|
0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000
|
|
-0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00000 -0.00000 -0.00000
|
|
-0.00000 0.00000 0.00000 0.00003 -0.00000 -0.00000 0.00000 -0.00000
|
|
Atom # 1 - Component magn (z)
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
=== IMAGINARY PART:
|
|
-0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000
|
|
-0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 -0.00000 -0.00000 0.00002 -0.00559 0.00000 0.00000 0.00003
|
|
-0.00000 0.00000 -0.00002 -0.00000 -0.00001 0.00000 -0.00000 0.00000
|
|
0.00001 -0.00000 0.00559 0.00001 -0.00000 -0.00003 0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 0.00003 -0.00000 0.00000 0.00000
|
|
-0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00003 -0.00000 0.00000 -0.00000 0.00000 -0.00000
|
|
Atom # 2 - Component dens (n)
|
|
=== REAL PART:
|
|
1.03893 -0.00154 0.01727 0.00749 -0.00579 -0.00001 -0.00000 0.00000
|
|
-0.00154 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000
|
|
0.01727 0.00000 0.99944 -0.01315 0.01656 -0.00073 0.00000 -0.00000
|
|
0.00749 -0.00000 -0.01315 1.00051 0.03683 0.00000 -0.00073 -0.00000
|
|
-0.00579 0.00000 0.01656 0.03683 1.00061 -0.00000 -0.00000 -0.00073
|
|
-0.00001 0.00000 -0.00073 0.00000 -0.00000 0.00000 -0.00000 0.00000
|
|
-0.00000 0.00000 0.00000 -0.00073 -0.00000 -0.00000 0.00000 0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00073 0.00000 0.00000 0.00000
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000
|
|
0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000
|
|
0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000
|
|
0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000
|
|
Atom # 2 - Component magn (x)
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
=== IMAGINARY PART:
|
|
-0.00000 0.00000 -0.00002 0.00004 -0.00000 -0.00000 0.00000 -0.00000
|
|
-0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000
|
|
0.00002 -0.00000 -0.00000 0.00458 0.00005 0.00000 0.00002 -0.00000
|
|
-0.00004 0.00000 -0.00458 -0.00000 -0.00002 -0.00002 -0.00000 0.00000
|
|
0.00000 0.00000 -0.00005 0.00002 -0.00000 -0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00000 0.00002 0.00000 -0.00000 -0.00000 0.00000
|
|
-0.00000 -0.00000 -0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000
|
|
Atom # 2 - Component magn (y)
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
=== IMAGINARY PART:
|
|
-0.00000 0.00000 -0.00000 0.00001 0.00002 -0.00000 0.00000 0.00000
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00000 -0.00002 -0.00001 -0.00000 -0.00000 -0.00000
|
|
-0.00001 0.00000 0.00002 -0.00000 0.00459 -0.00000 -0.00000 0.00002
|
|
-0.00002 0.00000 0.00001 -0.00459 -0.00000 -0.00000 -0.00002 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000
|
|
-0.00000 -0.00000 0.00000 0.00000 0.00002 0.00000 -0.00000 -0.00000
|
|
-0.00000 -0.00000 0.00000 -0.00002 -0.00000 0.00000 0.00000 -0.00000
|
|
Atom # 2 - Component magn (z)
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
=== IMAGINARY PART:
|
|
-0.00000 0.00000 -0.00001 0.00000 -0.00004 -0.00000 0.00000 -0.00000
|
|
-0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000
|
|
0.00001 -0.00000 -0.00000 -0.00005 -0.00458 0.00000 0.00000 -0.00002
|
|
-0.00000 -0.00000 0.00005 -0.00000 0.00001 0.00000 0.00000 0.00000
|
|
0.00004 -0.00000 0.00458 -0.00001 -0.00000 0.00002 0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00000 -0.00000 0.00000
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000
|
|
0.00000 0.00000 0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00000
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 58.499E-09; max= 53.528E-07
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.240000000000 0.255000000000 0.249000000000
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 3.5568E-02; max dE/dt= 5.5265E-02; dE/dt below (all hartree)
|
|
1 -0.056076503635 -0.003943804514 -0.026236249787
|
|
2 0.055264952266 0.003882890911 0.025935723561
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 1.33352656564680 1.29383827500255 1.30971359126025
|
|
2 0.00000000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00256713935645 0.00778433669123 0.00334980889893
|
|
2 0.00256713935645 -0.00778433669123 -0.00334980889893
|
|
frms,max,avg= 5.1123159E-03 7.7843367E-03 -2.251E-05 5.256E-05 2.860E-05 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.13200760221037 0.40028665324574 0.17225408488241
|
|
2 0.13200760221037 -0.40028665324574 -0.17225408488241
|
|
frms,max,avg= 2.6288583E-01 4.0028665E-01 -1.157E-03 2.703E-03 1.471E-03 e/A
|
|
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
|
|
= 5.291772085900 5.291772085900 5.291772085900 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.25410 Average Vxc (hartree)= -0.34016
|
|
Eigenvalues (hartree) for nkpt= 8 k points:
|
|
kpt# 1, nband= 16, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.19950 -0.19950 0.24679 0.24679 0.24954 0.24954 0.25410 0.25410
|
|
0.39574 0.39574 0.41663 0.41668 0.41832 0.41837 0.41942 0.41978
|
|
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 : 3.88300033960434E+00
|
|
hartree : 9.47045505760958E-01
|
|
xc : -3.18573197114062E+00
|
|
Ewald energy : -8.99667321169082E+00
|
|
psp_core : -1.06397509684383E-01
|
|
local_psp : -2.96819428783525E+00
|
|
spherical_terms : 1.70503287927135E+00
|
|
total_energy : -8.72191825571442E+00
|
|
total_energy_eV : -2.37335465651787E+02
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 4, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : 6.63505969144842E-01
|
|
Ewald energy : -8.99667321169082E+00
|
|
psp_core : -1.06397509684383E-01
|
|
xc_dc : -3.61191999677266E-01
|
|
spherical_terms : 7.88384964512070E-02
|
|
total_energy_dc : -8.72191825545642E+00
|
|
total_energy_dc_eV : -2.37335465644766E+02
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -6.02874293E-04 sigma(3 2)= 1.75401355E-05
|
|
sigma(2 2)= -6.00603401E-04 sigma(3 1)= -5.15331452E-05
|
|
sigma(3 3)= -6.02702453E-04 sigma(2 1)= -2.25445874E-05
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.7713E+01 GPa]
|
|
- sigma(1 1)= -1.77371711E+01 sigma(3 2)= 5.16048516E-01
|
|
- sigma(2 2)= -1.76703592E+01 sigma(3 1)= -1.51615722E+00
|
|
- sigma(3 3)= -1.77321154E+01 sigma(2 1)= -6.63284548E-01
|
|
|
|
================================================================================
|
|
== DATASET 5 ==================================================================
|
|
- mpi_nproc: 4, omp_nthreads: 1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 5, }
|
|
dimensions: {natom: 2, nkpt: 8, mband: 16, nsppol: 1, nspinor: 2, nspden: 1, mpw: 35, }
|
|
cutoff_energies: {ecut: 5.0, pawecutdg: 10.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 1, }
|
|
...
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 5.0000000 5.0000000 G(1)= -0.1000000 0.1000000 0.1000000
|
|
R(2)= 5.0000000 0.0000000 5.0000000 G(2)= 0.1000000 -0.1000000 0.1000000
|
|
R(3)= 5.0000000 5.0000000 0.0000000 G(3)= 0.1000000 0.1000000 -0.1000000
|
|
Unit cell volume ucvol= 2.5000000E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
Coarse grid specifications (used for wave-functions):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
|
|
ecut(hartree)= 5.000 => boxcut(ratio)= 2.24794
|
|
|
|
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= 6.316547 Hartrees makes boxcut=2
|
|
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.38430
|
|
|
|
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= 14.212230 Hartrees makes boxcut=2
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 33.875 33.843
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 5, }
|
|
solver: {iscf: 17, nstep: 15, nline: 8, wfoptalg: 111, }
|
|
tolerances: {tolvrs: 1.00E-20, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2
|
|
ETOT 1 -8.7465066108556 -8.747E+00 2.183E-03 1.450E+00
|
|
ETOT 2 -8.7228009043643 2.371E-02 6.507E-05 1.862E-01
|
|
ETOT 3 -8.7214937402392 1.307E-03 6.290E-05 1.266E-02
|
|
ETOT 4 -8.7218102235340 -3.165E-04 4.334E-05 9.969E-04
|
|
ETOT 5 -8.7219159699399 -1.057E-04 3.612E-05 1.731E-05
|
|
ETOT 6 -8.7219182381703 -2.268E-06 2.744E-05 2.673E-07
|
|
ETOT 7 -8.7219182510870 -1.292E-08 2.304E-05 3.176E-08
|
|
ETOT 8 -8.7219182550585 -3.972E-09 1.843E-05 2.454E-09
|
|
ETOT 9 -8.7219182554529 -3.944E-10 1.552E-05 9.987E-11
|
|
ETOT 10 -8.7219182554567 -3.745E-12 1.275E-05 5.431E-12
|
|
ETOT 11 -8.7219182554564 2.558E-13 1.075E-05 2.162E-14
|
|
ETOT 12 -8.7219182554564 3.730E-14 8.957E-06 2.671E-15
|
|
ETOT 13 -8.7219182554564 1.421E-14 7.555E-06 4.422E-17
|
|
ETOT 14 -8.7219182554565 -1.101E-13 6.342E-06 3.807E-18
|
|
ETOT 15 -8.7219182554564 6.573E-14 5.353E-06 9.865E-20
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -6.02874293E-04 sigma(3 2)= 1.75401355E-05
|
|
sigma(2 2)= -6.00603401E-04 sigma(3 1)= -5.15331452E-05
|
|
sigma(3 3)= -6.02702453E-04 sigma(2 1)= -2.25445874E-05
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 15 was not enough SCF cycles to converge;
|
|
density residual= 9.865E-20 exceeds tolvrs= 1.000E-20
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 5, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.0000000, 5.0000000, ]
|
|
- [ 5.0000000, 0.0000000, 5.0000000, ]
|
|
- [ 5.0000000, 5.0000000, 0.0000000, ]
|
|
lattice_lengths: [ 7.07107, 7.07107, 7.07107, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.5000000E+02
|
|
convergence: {deltae: 6.573E-14, res2: 9.865E-20, residm: 5.353E-06, diffor: null, }
|
|
etotal : -8.72191826E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.54103945E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -6.02874293E-04, -2.25445874E-05, -5.15331452E-05, ]
|
|
- [ -2.25445874E-05, -6.00603401E-04, 1.75401355E-05, ]
|
|
- [ -5.15331452E-05, 1.75401355E-05, -6.02702453E-04, ]
|
|
pressure_GPa: 1.7713E+01
|
|
xred :
|
|
- [ 2.4000E-01, 2.5500E-01, 2.4900E-01, P]
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -2.56713936E-03, 7.78433669E-03, 3.34980890E-03, ]
|
|
- [ 2.56713936E-03, -7.78433669E-03, -3.34980890E-03, ]
|
|
force_length_stats: {min: 8.85479090E-03, max: 8.85479090E-03, mean: 8.85479090E-03, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 1.90690 2.68247019
|
|
2 1.90363 0.77420696
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = -0.524739755276593
|
|
Compensation charge over fine fft grid = -0.524721882545880
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1 - Component up-up
|
|
=== REAL PART:
|
|
1.36052 0.01008 -0.00007 -0.00003 0.00002 -0.00009 -0.00004 0.00003
|
|
0.01008 28.05725 -0.00011 -0.00004 0.00003 -0.00248 -0.00108 0.00083
|
|
-0.00007 -0.00011 0.26741 -0.00000 0.00000 0.01302 -0.00002 0.00003
|
|
-0.00003 -0.00004 -0.00000 0.26741 0.00001 -0.00002 0.01302 0.00007
|
|
0.00002 0.00003 0.00000 0.00001 0.26741 0.00003 0.00007 0.01302
|
|
-0.00009 -0.00248 0.01302 -0.00002 0.00003 17.66219 -0.00030 0.00042
|
|
-0.00004 -0.00108 -0.00002 0.01302 0.00007 -0.00030 17.66219 0.00107
|
|
0.00003 0.00083 0.00003 0.00007 0.01302 0.00042 0.00107 17.66218
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 -0.00000 -0.00065 -0.00000 -0.00000 -0.00039
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00065 0.00000 -0.00000 0.00039 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00039 -0.00000 -0.00000 -0.00314
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00039 0.00000 0.00000 0.00314 0.00000 -0.00000
|
|
Atom # 1 - Component dwn-dwn
|
|
=== REAL PART:
|
|
1.36052 0.01008 -0.00007 -0.00003 0.00002 -0.00009 -0.00004 0.00003
|
|
0.01008 28.05725 -0.00011 -0.00004 0.00003 -0.00248 -0.00108 0.00083
|
|
-0.00007 -0.00011 0.26741 -0.00000 0.00000 0.01302 -0.00002 0.00003
|
|
-0.00003 -0.00004 -0.00000 0.26741 0.00001 -0.00002 0.01302 0.00007
|
|
0.00002 0.00003 0.00000 0.00001 0.26741 0.00003 0.00007 0.01302
|
|
-0.00009 -0.00248 0.01302 -0.00002 0.00003 17.66219 -0.00030 0.00042
|
|
-0.00004 -0.00108 -0.00002 0.01302 0.00007 -0.00030 17.66219 0.00107
|
|
0.00003 0.00083 0.00003 0.00007 0.01302 0.00042 0.00107 17.66218
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 -0.00000 0.00065 -0.00000 -0.00000 0.00039
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00065 0.00000 -0.00000 -0.00039 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00039 -0.00000 -0.00000 0.00314
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00039 0.00000 0.00000 -0.00314 0.00000 -0.00000
|
|
Atom # 1 - Component up-dwn
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00065 0.00000 0.00000 0.00039
|
|
0.00000 0.00000 0.00000 -0.00065 0.00000 0.00000 -0.00039 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00039 0.00000 0.00000 0.00314
|
|
0.00000 0.00000 0.00000 -0.00039 0.00000 0.00000 -0.00314 0.00000
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 0.00065 -0.00000 -0.00000 0.00039 -0.00000
|
|
0.00000 0.00000 -0.00065 -0.00000 -0.00000 -0.00039 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00039 0.00000 -0.00000 0.00314 -0.00000
|
|
0.00000 0.00000 -0.00039 0.00000 0.00000 -0.00314 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
|
|
Atom # 1 - Component dwn-up
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00065 0.00000 0.00000 -0.00039
|
|
0.00000 0.00000 0.00000 0.00065 0.00000 0.00000 0.00039 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00039 0.00000 0.00000 -0.00314
|
|
0.00000 0.00000 0.00000 0.00039 0.00000 0.00000 0.00314 0.00000
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 0.00065 -0.00000 -0.00000 0.00039 -0.00000
|
|
0.00000 0.00000 -0.00065 -0.00000 -0.00000 -0.00039 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00039 0.00000 -0.00000 0.00314 -0.00000
|
|
0.00000 0.00000 -0.00039 0.00000 0.00000 -0.00314 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
|
|
Atom # 2 - Component up-up
|
|
=== REAL PART:
|
|
0.32629 -0.05739 0.00003 0.00001 -0.00001 -0.00024 -0.00010 0.00008
|
|
-0.05739 39.68611 -0.00018 -0.00008 0.00006 0.00698 0.00304 -0.00235
|
|
0.00003 -0.00018 0.07346 -0.00000 0.00000 -0.15662 0.00002 -0.00002
|
|
0.00001 -0.00008 -0.00000 0.07346 0.00001 0.00002 -0.15662 -0.00006
|
|
-0.00001 0.00006 0.00000 0.00001 0.07346 -0.00002 -0.00006 -0.15662
|
|
-0.00024 0.00698 -0.15662 0.00002 -0.00002 24.40604 -0.00183 0.00230
|
|
-0.00010 0.00304 0.00002 -0.15662 -0.00006 -0.00183 24.40619 0.00512
|
|
0.00008 -0.00235 -0.00002 -0.00006 -0.15662 0.00230 0.00512 24.40621
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 -0.00000 -0.00020 -0.00000 -0.00000 0.00294
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00020 0.00000 -0.00000 -0.00294 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00294 -0.00000 -0.00000 -0.04834
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00294 0.00000 0.00000 0.04834 0.00000 -0.00000
|
|
Atom # 2 - Component dwn-dwn
|
|
=== REAL PART:
|
|
0.32629 -0.05739 0.00003 0.00001 -0.00001 -0.00024 -0.00010 0.00008
|
|
-0.05739 39.68611 -0.00018 -0.00008 0.00006 0.00698 0.00304 -0.00235
|
|
0.00003 -0.00018 0.07346 -0.00000 0.00000 -0.15662 0.00002 -0.00002
|
|
0.00001 -0.00008 -0.00000 0.07346 0.00001 0.00002 -0.15662 -0.00006
|
|
-0.00001 0.00006 0.00000 0.00001 0.07346 -0.00002 -0.00006 -0.15662
|
|
-0.00024 0.00698 -0.15662 0.00002 -0.00002 24.40604 -0.00183 0.00230
|
|
-0.00010 0.00304 0.00002 -0.15662 -0.00006 -0.00183 24.40619 0.00512
|
|
0.00008 -0.00235 -0.00002 -0.00006 -0.15662 0.00230 0.00512 24.40621
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 -0.00000 0.00020 -0.00000 -0.00000 -0.00294
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00020 0.00000 -0.00000 0.00294 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00294 -0.00000 -0.00000 0.04834
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00294 0.00000 0.00000 -0.04834 0.00000 -0.00000
|
|
Atom # 2 - Component up-dwn
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00020 0.00000 0.00000 -0.00294
|
|
0.00000 0.00000 0.00000 -0.00020 0.00000 0.00000 0.00294 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00294 0.00000 0.00000 0.04834
|
|
0.00000 0.00000 0.00000 0.00294 0.00000 0.00000 -0.04834 0.00000
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 0.00020 -0.00000 -0.00000 -0.00294 -0.00000
|
|
0.00000 0.00000 -0.00020 -0.00000 -0.00000 0.00294 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 -0.00294 0.00000 -0.00000 0.04834 -0.00000
|
|
0.00000 0.00000 0.00294 0.00000 0.00000 -0.04834 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
|
|
Atom # 2 - Component dwn-up
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00020 0.00000 0.00000 0.00294
|
|
0.00000 0.00000 0.00000 0.00020 0.00000 0.00000 -0.00294 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00294 0.00000 0.00000 -0.04834
|
|
0.00000 0.00000 0.00000 -0.00294 0.00000 0.00000 0.04834 0.00000
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 0.00020 -0.00000 -0.00000 -0.00294 -0.00000
|
|
0.00000 0.00000 -0.00020 -0.00000 -0.00000 0.00294 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 -0.00294 0.00000 -0.00000 0.04834 -0.00000
|
|
0.00000 0.00000 0.00294 0.00000 0.00000 -0.04834 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1 - Component dens (n)
|
|
=== REAL PART:
|
|
1.50794 0.00728 -0.00593 -0.00262 0.00206 -0.00006 -0.00003 0.00002
|
|
0.00728 0.00004 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000
|
|
-0.00593 -0.00001 1.31376 0.00020 -0.00021 0.00718 -0.00002 0.00002
|
|
-0.00262 -0.00000 0.00020 1.31384 -0.00031 -0.00002 0.00718 0.00005
|
|
0.00206 -0.00000 -0.00021 -0.00031 1.31385 0.00002 0.00005 0.00718
|
|
-0.00006 -0.00000 0.00718 -0.00002 0.00002 0.00004 -0.00000 0.00000
|
|
-0.00003 -0.00000 -0.00002 0.00718 0.00005 -0.00000 0.00004 0.00000
|
|
0.00002 0.00000 0.00002 0.00005 0.00718 0.00000 0.00000 0.00004
|
|
=== IMAGINARY PART:
|
|
-0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000
|
|
-0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000
|
|
-0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000
|
|
-0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000
|
|
-0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
Atom # 1 - Component magn (x)
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
=== IMAGINARY PART:
|
|
-0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000
|
|
-0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
0.00001 -0.00000 -0.00000 0.00559 -0.00002 0.00000 -0.00003 -0.00000
|
|
-0.00001 0.00000 -0.00559 -0.00000 0.00001 0.00003 -0.00000 0.00000
|
|
0.00000 -0.00000 0.00002 -0.00001 -0.00000 -0.00000 0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00003 0.00000 -0.00000 -0.00000 -0.00000
|
|
-0.00000 0.00000 0.00003 0.00000 -0.00000 0.00000 -0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
Atom # 1 - Component magn (y)
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000
|
|
0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000
|
|
-0.00000 0.00000 -0.00001 -0.00000 0.00559 -0.00000 -0.00000 -0.00003
|
|
-0.00001 0.00000 -0.00001 -0.00559 -0.00000 -0.00000 0.00003 0.00000
|
|
0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000
|
|
-0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00000 -0.00000 -0.00000
|
|
-0.00000 0.00000 0.00000 0.00003 -0.00000 -0.00000 0.00000 -0.00000
|
|
Atom # 1 - Component magn (z)
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
=== IMAGINARY PART:
|
|
-0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000
|
|
-0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 -0.00000 -0.00000 0.00002 -0.00559 0.00000 0.00000 0.00003
|
|
-0.00000 0.00000 -0.00002 -0.00000 -0.00001 0.00000 -0.00000 0.00000
|
|
0.00001 -0.00000 0.00559 0.00001 -0.00000 -0.00003 0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 0.00003 -0.00000 0.00000 0.00000
|
|
-0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00003 -0.00000 0.00000 -0.00000 0.00000 -0.00000
|
|
Atom # 2 - Component dens (n)
|
|
=== REAL PART:
|
|
1.03893 -0.00154 0.01727 0.00749 -0.00579 -0.00001 -0.00000 0.00000
|
|
-0.00154 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000
|
|
0.01727 0.00000 0.99944 -0.01315 0.01656 -0.00073 0.00000 -0.00000
|
|
0.00749 -0.00000 -0.01315 1.00051 0.03683 0.00000 -0.00073 -0.00000
|
|
-0.00579 0.00000 0.01656 0.03683 1.00061 -0.00000 -0.00000 -0.00073
|
|
-0.00001 0.00000 -0.00073 0.00000 -0.00000 0.00000 -0.00000 0.00000
|
|
-0.00000 0.00000 0.00000 -0.00073 -0.00000 -0.00000 0.00000 0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00073 0.00000 0.00000 0.00000
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000
|
|
0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000
|
|
0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000
|
|
0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000
|
|
Atom # 2 - Component magn (x)
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
=== IMAGINARY PART:
|
|
-0.00000 0.00000 -0.00002 0.00004 -0.00000 -0.00000 0.00000 -0.00000
|
|
-0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000
|
|
0.00002 -0.00000 -0.00000 0.00458 0.00005 0.00000 0.00002 -0.00000
|
|
-0.00004 0.00000 -0.00458 -0.00000 -0.00002 -0.00002 -0.00000 0.00000
|
|
0.00000 0.00000 -0.00005 0.00002 -0.00000 -0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00000 0.00002 0.00000 -0.00000 -0.00000 0.00000
|
|
-0.00000 -0.00000 -0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000
|
|
Atom # 2 - Component magn (y)
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
=== IMAGINARY PART:
|
|
-0.00000 0.00000 -0.00000 0.00001 0.00002 -0.00000 0.00000 0.00000
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00000 -0.00002 -0.00001 -0.00000 -0.00000 -0.00000
|
|
-0.00001 0.00000 0.00002 -0.00000 0.00459 -0.00000 -0.00000 0.00002
|
|
-0.00002 0.00000 0.00001 -0.00459 -0.00000 -0.00000 -0.00002 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000
|
|
-0.00000 -0.00000 0.00000 0.00000 0.00002 0.00000 -0.00000 -0.00000
|
|
-0.00000 -0.00000 0.00000 -0.00002 -0.00000 0.00000 0.00000 -0.00000
|
|
Atom # 2 - Component magn (z)
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
=== IMAGINARY PART:
|
|
-0.00000 0.00000 -0.00001 0.00000 -0.00004 -0.00000 0.00000 -0.00000
|
|
-0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000
|
|
0.00001 -0.00000 -0.00000 -0.00005 -0.00458 0.00000 0.00000 -0.00002
|
|
-0.00000 -0.00000 0.00005 -0.00000 0.00001 0.00000 0.00000 0.00000
|
|
0.00004 -0.00000 0.00458 -0.00001 -0.00000 0.00002 0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00000 -0.00000 0.00000
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000
|
|
0.00000 0.00000 0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00000
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 58.499E-09; max= 53.528E-07
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.240000000000 0.255000000000 0.249000000000
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 3.5568E-02; max dE/dt= 5.5265E-02; dE/dt below (all hartree)
|
|
1 -0.056076503635 -0.003943804514 -0.026236249787
|
|
2 0.055264952266 0.003882890911 0.025935723561
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 1.33352656564680 1.29383827500255 1.30971359126025
|
|
2 0.00000000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00256713935645 0.00778433669123 0.00334980889893
|
|
2 0.00256713935645 -0.00778433669123 -0.00334980889893
|
|
frms,max,avg= 5.1123159E-03 7.7843367E-03 -2.251E-05 5.256E-05 2.860E-05 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.13200760221037 0.40028665324574 0.17225408488241
|
|
2 0.13200760221037 -0.40028665324574 -0.17225408488241
|
|
frms,max,avg= 2.6288583E-01 4.0028665E-01 -1.157E-03 2.703E-03 1.471E-03 e/A
|
|
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
|
|
= 5.291772085900 5.291772085900 5.291772085900 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.25410 Average Vxc (hartree)= -0.34016
|
|
Eigenvalues (hartree) for nkpt= 8 k points:
|
|
kpt# 1, nband= 16, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.19950 -0.19950 0.24679 0.24679 0.24954 0.24954 0.25410 0.25410
|
|
0.39574 0.39574 0.41663 0.41668 0.41832 0.41837 0.41942 0.41978
|
|
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 : 3.88300033960434E+00
|
|
hartree : 9.47045505760958E-01
|
|
xc : -3.18573197114062E+00
|
|
Ewald energy : -8.99667321169082E+00
|
|
psp_core : -1.06397509684383E-01
|
|
local_psp : -2.96819428783525E+00
|
|
spherical_terms : 1.70503287927135E+00
|
|
total_energy : -8.72191825571442E+00
|
|
total_energy_eV : -2.37335465651787E+02
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 5, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : 6.63505969144842E-01
|
|
Ewald energy : -8.99667321169082E+00
|
|
psp_core : -1.06397509684383E-01
|
|
xc_dc : -3.61191999677266E-01
|
|
spherical_terms : 7.88384964512070E-02
|
|
total_energy_dc : -8.72191825545642E+00
|
|
total_energy_dc_eV : -2.37335465644766E+02
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -6.02874293E-04 sigma(3 2)= 1.75401355E-05
|
|
sigma(2 2)= -6.00603401E-04 sigma(3 1)= -5.15331452E-05
|
|
sigma(3 3)= -6.02702453E-04 sigma(2 1)= -2.25445874E-05
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.7713E+01 GPa]
|
|
- sigma(1 1)= -1.77371711E+01 sigma(3 2)= 5.16048516E-01
|
|
- sigma(2 2)= -1.76703592E+01 sigma(3 1)= -1.51615722E+00
|
|
- sigma(3 3)= -1.77321154E+01 sigma(2 1)= -6.63284548E-01
|
|
|
|
================================================================================
|
|
== DATASET 6 ==================================================================
|
|
- mpi_nproc: 4, omp_nthreads: 1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 6, }
|
|
dimensions: {natom: 2, nkpt: 8, mband: 16, nsppol: 1, nspinor: 2, nspden: 1, mpw: 35, }
|
|
cutoff_energies: {ecut: 5.0, pawecutdg: 10.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 1, }
|
|
...
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 5.0000000 5.0000000 G(1)= -0.1000000 0.1000000 0.1000000
|
|
R(2)= 5.0000000 0.0000000 5.0000000 G(2)= 0.1000000 -0.1000000 0.1000000
|
|
R(3)= 5.0000000 5.0000000 0.0000000 G(3)= 0.1000000 0.1000000 -0.1000000
|
|
Unit cell volume ucvol= 2.5000000E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
Coarse grid specifications (used for wave-functions):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
|
|
ecut(hartree)= 5.000 => boxcut(ratio)= 2.24794
|
|
|
|
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= 6.316547 Hartrees makes boxcut=2
|
|
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.38430
|
|
|
|
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= 14.212230 Hartrees makes boxcut=2
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 33.875 33.843
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 6, }
|
|
solver: {iscf: 17, nstep: 15, nline: 8, wfoptalg: 111, }
|
|
tolerances: {tolvrs: 1.00E-20, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2
|
|
ETOT 1 -8.7465066108556 -8.747E+00 2.183E-03 1.450E+00
|
|
ETOT 2 -8.7228009043643 2.371E-02 6.507E-05 1.862E-01
|
|
ETOT 3 -8.7214937402392 1.307E-03 6.290E-05 1.266E-02
|
|
ETOT 4 -8.7218102235340 -3.165E-04 4.334E-05 9.969E-04
|
|
ETOT 5 -8.7219159699399 -1.057E-04 3.612E-05 1.731E-05
|
|
ETOT 6 -8.7219182381703 -2.268E-06 2.744E-05 2.673E-07
|
|
ETOT 7 -8.7219182510870 -1.292E-08 2.304E-05 3.176E-08
|
|
ETOT 8 -8.7219182550585 -3.972E-09 1.843E-05 2.454E-09
|
|
ETOT 9 -8.7219182554529 -3.944E-10 1.552E-05 9.987E-11
|
|
ETOT 10 -8.7219182554567 -3.745E-12 1.275E-05 5.431E-12
|
|
ETOT 11 -8.7219182554564 2.558E-13 1.075E-05 2.162E-14
|
|
ETOT 12 -8.7219182554564 3.730E-14 8.957E-06 2.671E-15
|
|
ETOT 13 -8.7219182554564 1.421E-14 7.555E-06 4.422E-17
|
|
ETOT 14 -8.7219182554565 -1.101E-13 6.342E-06 3.807E-18
|
|
ETOT 15 -8.7219182554564 6.573E-14 5.353E-06 9.865E-20
|
|
|
|
scprqt: WARNING -
|
|
nstep= 15 was not enough SCF cycles to converge;
|
|
density residual= 9.865E-20 exceeds tolvrs= 1.000E-20
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 6, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.0000000, 5.0000000, ]
|
|
- [ 5.0000000, 0.0000000, 5.0000000, ]
|
|
- [ 5.0000000, 5.0000000, 0.0000000, ]
|
|
lattice_lengths: [ 7.07107, 7.07107, 7.07107, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.5000000E+02
|
|
convergence: {deltae: 6.573E-14, res2: 9.865E-20, residm: 5.353E-06, diffor: null, }
|
|
etotal : -8.72191826E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.54103945E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 2.4000E-01, 2.5500E-01, 2.4900E-01, P]
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -2.56713936E-03, 7.78433669E-03, 3.34980890E-03, ]
|
|
- [ 2.56713936E-03, -7.78433669E-03, -3.34980890E-03, ]
|
|
force_length_stats: {min: 8.85479090E-03, max: 8.85479090E-03, mean: 8.85479090E-03, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 1.90690 2.68247019
|
|
2 1.90363 0.77420696
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = -0.524739755276593
|
|
Compensation charge over fine fft grid = -0.524721882545880
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1 - Component up-up
|
|
=== REAL PART:
|
|
1.36052 0.01008 -0.00007 -0.00003 0.00002 -0.00009 -0.00004 0.00003
|
|
0.01008 28.05725 -0.00011 -0.00004 0.00003 -0.00248 -0.00108 0.00083
|
|
-0.00007 -0.00011 0.26741 -0.00000 0.00000 0.01302 -0.00002 0.00003
|
|
-0.00003 -0.00004 -0.00000 0.26741 0.00001 -0.00002 0.01302 0.00007
|
|
0.00002 0.00003 0.00000 0.00001 0.26741 0.00003 0.00007 0.01302
|
|
-0.00009 -0.00248 0.01302 -0.00002 0.00003 17.66219 -0.00030 0.00042
|
|
-0.00004 -0.00108 -0.00002 0.01302 0.00007 -0.00030 17.66219 0.00107
|
|
0.00003 0.00083 0.00003 0.00007 0.01302 0.00042 0.00107 17.66218
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 -0.00000 -0.00065 -0.00000 -0.00000 -0.00039
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00065 0.00000 -0.00000 0.00039 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00039 -0.00000 -0.00000 -0.00314
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00039 0.00000 0.00000 0.00314 0.00000 -0.00000
|
|
Atom # 1 - Component dwn-dwn
|
|
=== REAL PART:
|
|
1.36052 0.01008 -0.00007 -0.00003 0.00002 -0.00009 -0.00004 0.00003
|
|
0.01008 28.05725 -0.00011 -0.00004 0.00003 -0.00248 -0.00108 0.00083
|
|
-0.00007 -0.00011 0.26741 -0.00000 0.00000 0.01302 -0.00002 0.00003
|
|
-0.00003 -0.00004 -0.00000 0.26741 0.00001 -0.00002 0.01302 0.00007
|
|
0.00002 0.00003 0.00000 0.00001 0.26741 0.00003 0.00007 0.01302
|
|
-0.00009 -0.00248 0.01302 -0.00002 0.00003 17.66219 -0.00030 0.00042
|
|
-0.00004 -0.00108 -0.00002 0.01302 0.00007 -0.00030 17.66219 0.00107
|
|
0.00003 0.00083 0.00003 0.00007 0.01302 0.00042 0.00107 17.66218
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 -0.00000 0.00065 -0.00000 -0.00000 0.00039
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00065 0.00000 -0.00000 -0.00039 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00039 -0.00000 -0.00000 0.00314
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00039 0.00000 0.00000 -0.00314 0.00000 -0.00000
|
|
Atom # 1 - Component up-dwn
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00065 0.00000 0.00000 0.00039
|
|
0.00000 0.00000 0.00000 -0.00065 0.00000 0.00000 -0.00039 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00039 0.00000 0.00000 0.00314
|
|
0.00000 0.00000 0.00000 -0.00039 0.00000 0.00000 -0.00314 0.00000
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 0.00065 -0.00000 -0.00000 0.00039 -0.00000
|
|
0.00000 0.00000 -0.00065 -0.00000 -0.00000 -0.00039 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00039 0.00000 -0.00000 0.00314 -0.00000
|
|
0.00000 0.00000 -0.00039 0.00000 0.00000 -0.00314 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
|
|
Atom # 1 - Component dwn-up
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00065 0.00000 0.00000 -0.00039
|
|
0.00000 0.00000 0.00000 0.00065 0.00000 0.00000 0.00039 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00039 0.00000 0.00000 -0.00314
|
|
0.00000 0.00000 0.00000 0.00039 0.00000 0.00000 0.00314 0.00000
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 0.00065 -0.00000 -0.00000 0.00039 -0.00000
|
|
0.00000 0.00000 -0.00065 -0.00000 -0.00000 -0.00039 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00039 0.00000 -0.00000 0.00314 -0.00000
|
|
0.00000 0.00000 -0.00039 0.00000 0.00000 -0.00314 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
|
|
Atom # 2 - Component up-up
|
|
=== REAL PART:
|
|
0.32629 -0.05739 0.00003 0.00001 -0.00001 -0.00024 -0.00010 0.00008
|
|
-0.05739 39.68611 -0.00018 -0.00008 0.00006 0.00698 0.00304 -0.00235
|
|
0.00003 -0.00018 0.07346 -0.00000 0.00000 -0.15662 0.00002 -0.00002
|
|
0.00001 -0.00008 -0.00000 0.07346 0.00001 0.00002 -0.15662 -0.00006
|
|
-0.00001 0.00006 0.00000 0.00001 0.07346 -0.00002 -0.00006 -0.15662
|
|
-0.00024 0.00698 -0.15662 0.00002 -0.00002 24.40604 -0.00183 0.00230
|
|
-0.00010 0.00304 0.00002 -0.15662 -0.00006 -0.00183 24.40619 0.00512
|
|
0.00008 -0.00235 -0.00002 -0.00006 -0.15662 0.00230 0.00512 24.40621
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 -0.00000 -0.00020 -0.00000 -0.00000 0.00294
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00020 0.00000 -0.00000 -0.00294 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00294 -0.00000 -0.00000 -0.04834
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00294 0.00000 0.00000 0.04834 0.00000 -0.00000
|
|
Atom # 2 - Component dwn-dwn
|
|
=== REAL PART:
|
|
0.32629 -0.05739 0.00003 0.00001 -0.00001 -0.00024 -0.00010 0.00008
|
|
-0.05739 39.68611 -0.00018 -0.00008 0.00006 0.00698 0.00304 -0.00235
|
|
0.00003 -0.00018 0.07346 -0.00000 0.00000 -0.15662 0.00002 -0.00002
|
|
0.00001 -0.00008 -0.00000 0.07346 0.00001 0.00002 -0.15662 -0.00006
|
|
-0.00001 0.00006 0.00000 0.00001 0.07346 -0.00002 -0.00006 -0.15662
|
|
-0.00024 0.00698 -0.15662 0.00002 -0.00002 24.40604 -0.00183 0.00230
|
|
-0.00010 0.00304 0.00002 -0.15662 -0.00006 -0.00183 24.40619 0.00512
|
|
0.00008 -0.00235 -0.00002 -0.00006 -0.15662 0.00230 0.00512 24.40621
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 -0.00000 0.00020 -0.00000 -0.00000 -0.00294
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00020 0.00000 -0.00000 0.00294 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00294 -0.00000 -0.00000 0.04834
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00294 0.00000 0.00000 -0.04834 0.00000 -0.00000
|
|
Atom # 2 - Component up-dwn
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00020 0.00000 0.00000 -0.00294
|
|
0.00000 0.00000 0.00000 -0.00020 0.00000 0.00000 0.00294 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00294 0.00000 0.00000 0.04834
|
|
0.00000 0.00000 0.00000 0.00294 0.00000 0.00000 -0.04834 0.00000
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 0.00020 -0.00000 -0.00000 -0.00294 -0.00000
|
|
0.00000 0.00000 -0.00020 -0.00000 -0.00000 0.00294 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 -0.00294 0.00000 -0.00000 0.04834 -0.00000
|
|
0.00000 0.00000 0.00294 0.00000 0.00000 -0.04834 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
|
|
Atom # 2 - Component dwn-up
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00020 0.00000 0.00000 0.00294
|
|
0.00000 0.00000 0.00000 0.00020 0.00000 0.00000 -0.00294 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00294 0.00000 0.00000 -0.04834
|
|
0.00000 0.00000 0.00000 -0.00294 0.00000 0.00000 0.04834 0.00000
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 0.00020 -0.00000 -0.00000 -0.00294 -0.00000
|
|
0.00000 0.00000 -0.00020 -0.00000 -0.00000 0.00294 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 -0.00294 0.00000 -0.00000 0.04834 -0.00000
|
|
0.00000 0.00000 0.00294 0.00000 0.00000 -0.04834 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1 - Component dens (n)
|
|
=== REAL PART:
|
|
1.50794 0.00728 -0.00593 -0.00262 0.00206 -0.00006 -0.00003 0.00002
|
|
0.00728 0.00004 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000
|
|
-0.00593 -0.00001 1.31376 0.00020 -0.00021 0.00718 -0.00002 0.00002
|
|
-0.00262 -0.00000 0.00020 1.31384 -0.00031 -0.00002 0.00718 0.00005
|
|
0.00206 -0.00000 -0.00021 -0.00031 1.31385 0.00002 0.00005 0.00718
|
|
-0.00006 -0.00000 0.00718 -0.00002 0.00002 0.00004 -0.00000 0.00000
|
|
-0.00003 -0.00000 -0.00002 0.00718 0.00005 -0.00000 0.00004 0.00000
|
|
0.00002 0.00000 0.00002 0.00005 0.00718 0.00000 0.00000 0.00004
|
|
=== IMAGINARY PART:
|
|
-0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000
|
|
-0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000
|
|
-0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000
|
|
-0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000
|
|
-0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
Atom # 1 - Component magn (x)
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
=== IMAGINARY PART:
|
|
-0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000
|
|
-0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
0.00001 -0.00000 -0.00000 0.00559 -0.00002 0.00000 -0.00003 -0.00000
|
|
-0.00001 0.00000 -0.00559 -0.00000 0.00001 0.00003 -0.00000 0.00000
|
|
0.00000 -0.00000 0.00002 -0.00001 -0.00000 -0.00000 0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00003 0.00000 -0.00000 -0.00000 -0.00000
|
|
-0.00000 0.00000 0.00003 0.00000 -0.00000 0.00000 -0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
Atom # 1 - Component magn (y)
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000
|
|
0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000
|
|
-0.00000 0.00000 -0.00001 -0.00000 0.00559 -0.00000 -0.00000 -0.00003
|
|
-0.00001 0.00000 -0.00001 -0.00559 -0.00000 -0.00000 0.00003 0.00000
|
|
0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000
|
|
-0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00000 -0.00000 -0.00000
|
|
-0.00000 0.00000 0.00000 0.00003 -0.00000 -0.00000 0.00000 -0.00000
|
|
Atom # 1 - Component magn (z)
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
=== IMAGINARY PART:
|
|
-0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000
|
|
-0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 -0.00000 -0.00000 0.00002 -0.00559 0.00000 0.00000 0.00003
|
|
-0.00000 0.00000 -0.00002 -0.00000 -0.00001 0.00000 -0.00000 0.00000
|
|
0.00001 -0.00000 0.00559 0.00001 -0.00000 -0.00003 0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 0.00003 -0.00000 0.00000 0.00000
|
|
-0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00003 -0.00000 0.00000 -0.00000 0.00000 -0.00000
|
|
Atom # 2 - Component dens (n)
|
|
=== REAL PART:
|
|
1.03893 -0.00154 0.01727 0.00749 -0.00579 -0.00001 -0.00000 0.00000
|
|
-0.00154 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000
|
|
0.01727 0.00000 0.99944 -0.01315 0.01656 -0.00073 0.00000 -0.00000
|
|
0.00749 -0.00000 -0.01315 1.00051 0.03683 0.00000 -0.00073 -0.00000
|
|
-0.00579 0.00000 0.01656 0.03683 1.00061 -0.00000 -0.00000 -0.00073
|
|
-0.00001 0.00000 -0.00073 0.00000 -0.00000 0.00000 -0.00000 0.00000
|
|
-0.00000 0.00000 0.00000 -0.00073 -0.00000 -0.00000 0.00000 0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00073 0.00000 0.00000 0.00000
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000
|
|
0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000
|
|
0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000
|
|
0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000
|
|
Atom # 2 - Component magn (x)
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
=== IMAGINARY PART:
|
|
-0.00000 0.00000 -0.00002 0.00004 -0.00000 -0.00000 0.00000 -0.00000
|
|
-0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000
|
|
0.00002 -0.00000 -0.00000 0.00458 0.00005 0.00000 0.00002 -0.00000
|
|
-0.00004 0.00000 -0.00458 -0.00000 -0.00002 -0.00002 -0.00000 0.00000
|
|
0.00000 0.00000 -0.00005 0.00002 -0.00000 -0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00000 0.00002 0.00000 -0.00000 -0.00000 0.00000
|
|
-0.00000 -0.00000 -0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000
|
|
Atom # 2 - Component magn (y)
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
=== IMAGINARY PART:
|
|
-0.00000 0.00000 -0.00000 0.00001 0.00002 -0.00000 0.00000 0.00000
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00000 -0.00002 -0.00001 -0.00000 -0.00000 -0.00000
|
|
-0.00001 0.00000 0.00002 -0.00000 0.00459 -0.00000 -0.00000 0.00002
|
|
-0.00002 0.00000 0.00001 -0.00459 -0.00000 -0.00000 -0.00002 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000
|
|
-0.00000 -0.00000 0.00000 0.00000 0.00002 0.00000 -0.00000 -0.00000
|
|
-0.00000 -0.00000 0.00000 -0.00002 -0.00000 0.00000 0.00000 -0.00000
|
|
Atom # 2 - Component magn (z)
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
=== IMAGINARY PART:
|
|
-0.00000 0.00000 -0.00001 0.00000 -0.00004 -0.00000 0.00000 -0.00000
|
|
-0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000
|
|
0.00001 -0.00000 -0.00000 -0.00005 -0.00458 0.00000 0.00000 -0.00002
|
|
-0.00000 -0.00000 0.00005 -0.00000 0.00001 0.00000 0.00000 0.00000
|
|
0.00004 -0.00000 0.00458 -0.00001 -0.00000 0.00002 0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00000 -0.00000 0.00000
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000
|
|
0.00000 0.00000 0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00000
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 58.499E-09; max= 53.528E-07
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.240000000000 0.255000000000 0.249000000000
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 3.5568E-02; max dE/dt= 5.5265E-02; dE/dt below (all hartree)
|
|
1 -0.056076503635 -0.003943804514 -0.026236249787
|
|
2 0.055264952266 0.003882890911 0.025935723561
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 1.33352656564680 1.29383827500255 1.30971359126025
|
|
2 0.00000000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00256713935645 0.00778433669123 0.00334980889893
|
|
2 0.00256713935645 -0.00778433669123 -0.00334980889893
|
|
frms,max,avg= 5.1123159E-03 7.7843367E-03 -2.251E-05 5.256E-05 2.860E-05 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.13200760221037 0.40028665324574 0.17225408488241
|
|
2 0.13200760221037 -0.40028665324574 -0.17225408488241
|
|
frms,max,avg= 2.6288583E-01 4.0028665E-01 -1.157E-03 2.703E-03 1.471E-03 e/A
|
|
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
|
|
= 5.291772085900 5.291772085900 5.291772085900 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.25410 Average Vxc (hartree)= -0.34016
|
|
Eigenvalues (hartree) for nkpt= 8 k points:
|
|
kpt# 1, nband= 16, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.19950 -0.19950 0.24679 0.24679 0.24954 0.24954 0.25410 0.25410
|
|
0.39574 0.39574 0.41663 0.41668 0.41832 0.41837 0.41942 0.41978
|
|
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 : 3.88300033960434E+00
|
|
hartree : 9.47045505760958E-01
|
|
xc : -3.18573197114062E+00
|
|
Ewald energy : -8.99667321169082E+00
|
|
psp_core : -1.06397509684383E-01
|
|
local_psp : -2.96819428783525E+00
|
|
spherical_terms : 1.70503287927135E+00
|
|
total_energy : -8.72191825571442E+00
|
|
total_energy_eV : -2.37335465651787E+02
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 6, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : 6.63505969144842E-01
|
|
Ewald energy : -8.99667321169082E+00
|
|
psp_core : -1.06397509684383E-01
|
|
xc_dc : -3.61191999677266E-01
|
|
spherical_terms : 7.88384964512070E-02
|
|
total_energy_dc : -8.72191825545642E+00
|
|
total_energy_dc_eV : -2.37335465644766E+02
|
|
...
|
|
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
- iomode 1
|
|
acell 1.0000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr
|
|
amu 3.09737620E+01 2.69815390E+01
|
|
bandpp1 1
|
|
bandpp2 1
|
|
bandpp3 4
|
|
bandpp4 4
|
|
bandpp5 4
|
|
bandpp6 4
|
|
cprj_in_memory1 0
|
|
cprj_in_memory2 1
|
|
cprj_in_memory3 0
|
|
cprj_in_memory4 1
|
|
cprj_in_memory5 1
|
|
cprj_in_memory6 1
|
|
densfor_pred 6
|
|
ecut 5.00000000E+00 Hartree
|
|
etotal1 -8.7219182555E+00
|
|
etotal2 -8.7219182555E+00
|
|
etotal3 -8.7219182555E+00
|
|
etotal4 -8.7219182555E+00
|
|
etotal5 -8.7219182555E+00
|
|
etotal6 -8.7219182555E+00
|
|
fcart1 -2.5671393703E-03 7.7843367260E-03 3.3498089178E-03
|
|
2.5671393703E-03 -7.7843367260E-03 -3.3498089178E-03
|
|
fcart2 -2.5671393703E-03 7.7843367260E-03 3.3498089178E-03
|
|
2.5671393703E-03 -7.7843367260E-03 -3.3498089178E-03
|
|
fcart3 -2.5671393564E-03 7.7843366912E-03 3.3498088989E-03
|
|
2.5671393564E-03 -7.7843366912E-03 -3.3498088989E-03
|
|
fcart4 -2.5671393564E-03 7.7843366912E-03 3.3498088989E-03
|
|
2.5671393564E-03 -7.7843366912E-03 -3.3498088989E-03
|
|
fcart5 -2.5671393564E-03 7.7843366912E-03 3.3498088989E-03
|
|
2.5671393564E-03 -7.7843366912E-03 -3.3498088989E-03
|
|
fcart6 -2.5671393564E-03 7.7843366912E-03 3.3498088989E-03
|
|
2.5671393564E-03 -7.7843366912E-03 -3.3498088989E-03
|
|
- fftalg 512
|
|
istwfk 1 1 1 1 1 1 1 1
|
|
ixc -101130
|
|
jdtset 1 2 3 4 5 6
|
|
kpt 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
|
|
kptopt 3
|
|
kptrlatt 2 0 0 0 2 0 0 0 2
|
|
kptrlen 1.41421356E+01
|
|
P mkmem 8
|
|
natom 2
|
|
nband 16
|
|
nbdbuf 4
|
|
ndtset 6
|
|
ngfft 16 16 16
|
|
ngfftdg 24 24 24
|
|
nkpt 8
|
|
nline 8
|
|
nblock_lobpcg1 4
|
|
nblock_lobpcg2 4
|
|
nblock_lobpcg3 1
|
|
nblock_lobpcg4 1
|
|
nblock_lobpcg5 1
|
|
nblock_lobpcg6 1
|
|
- npband 4
|
|
nspinor 2
|
|
nstep 15
|
|
nsym 1
|
|
ntypat 2
|
|
occ 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
optforces1 1
|
|
optforces2 1
|
|
optforces3 1
|
|
optforces4 1
|
|
optforces5 2
|
|
optforces6 2
|
|
optstress1 1
|
|
optstress2 1
|
|
optstress3 1
|
|
optstress4 1
|
|
optstress5 1
|
|
optstress6 0
|
|
paral_kgb 1
|
|
pawcpxocc 2
|
|
pawecutdg 1.00000000E+01 Hartree
|
|
pawspnorb 1
|
|
prtden 0
|
|
prteig 0
|
|
prtwf 0
|
|
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 1
|
|
strten1 -6.0287429325E-04 -6.0060340150E-04 -6.0270245374E-04
|
|
1.7540135643E-05 -5.1533145619E-05 -2.2544587537E-05
|
|
strten2 -6.0287429325E-04 -6.0060340150E-04 -6.0270245374E-04
|
|
1.7540135643E-05 -5.1533145619E-05 -2.2544587537E-05
|
|
strten3 -6.0287429296E-04 -6.0060340118E-04 -6.0270245343E-04
|
|
1.7540135510E-05 -5.1533145250E-05 -2.2544587354E-05
|
|
strten4 -6.0287429296E-04 -6.0060340118E-04 -6.0270245343E-04
|
|
1.7540135510E-05 -5.1533145250E-05 -2.2544587354E-05
|
|
strten5 -6.0287429296E-04 -6.0060340118E-04 -6.0270245343E-04
|
|
1.7540135510E-05 -5.1533145250E-05 -2.2544587354E-05
|
|
strten6 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
|
|
9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
|
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tolvrs 1.00000000E-20
|
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typat 1 2
|
|
useylm 1
|
|
wfoptalg1 114
|
|
wfoptalg2 114
|
|
wfoptalg3 111
|
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wfoptalg4 111
|
|
wfoptalg5 111
|
|
wfoptalg6 111
|
|
wtk 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
|
|
0.12500 0.12500
|
|
xangst 1.3335265656E+00 1.2938382750E+00 1.3097135913E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
xcart 2.5200000000E+00 2.4450000000E+00 2.4750000000E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
xred 2.4000000000E-01 2.5500000000E-01 2.4900000000E-01
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|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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znucl 15.00000 13.00000
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|
================================================================================
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- Timing analysis has been suppressed with timopt=0
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================================================================================
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Suggested references for the acknowledgment of ABINIT usage.
|
|
|
|
The users of ABINIT have little formal obligations with respect to the ABINIT group
|
|
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
|
|
However, it is common practice in the scientific literature,
|
|
to acknowledge the efforts of people that have made the research possible.
|
|
In this spirit, please find below suggested citations of work written by ABINIT developers,
|
|
corresponding to implementations inside of ABINIT that you have used in the present run.
|
|
Note also that it will be of great value to readers of publications presenting these results,
|
|
to read papers enabling them to understand the theoretical formalism and details
|
|
of the ABINIT implementation.
|
|
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
|
|
-
|
|
- [1] Parallel eigensolvers in plane-wave Density Functional Theory
|
|
- A. Levitt and M. Torrent, Computer Phys. Comm. 187, 98-105 (2015).
|
|
- Comment: in case Chebyshev Filtering algorithm is used (wfoptalg=1/111).
|
|
- Strong suggestion to cite this paper in your publications.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#levitt2015
|
|
-
|
|
- [2] Implementation of the Projector Augmented-Wave Method in the ABINIT code.
|
|
- M. Torrent, F. Jollet, F. Bottin, G. Zerah, and X. Gonze Comput. Mat. Science 42, 337, (2008).
|
|
- Comment: PAW calculations. Strong suggestion to cite this paper.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#torrent2008
|
|
-
|
|
- [3] 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
|
|
-
|
|
- [4] 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
|
|
-
|
|
- [5] The Abinit project: Impact, environment and recent developments.
|
|
- Computer Phys. Comm. 248, 107042 (2020).
|
|
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
|
|
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
|
|
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
|
|
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
|
|
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
|
|
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
|
|
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
|
|
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
|
|
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
|
|
- Comment: the fifth generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
|
|
-
|
|
- [6] ABINIT: Overview, and focus on selected capabilities
|
|
- J. Chem. Phys. 152, 124102 (2020).
|
|
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
|
|
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
|
|
- G.Brunin, D.Caliste, M.Cote,
|
|
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
|
|
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
|
|
- A.Martin,
|
|
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
|
|
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
|
|
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
|
|
- Comment: a global overview of ABINIT, with focus on selected capabilities .
|
|
- Note that a version of this paper, that is not formatted for J. Chem. Phys
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
|
|
-
|
|
- [7] Recent developments in the ABINIT software package.
|
|
- Computer Phys. Comm. 205, 106 (2016).
|
|
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
|
|
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
|
|
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
|
|
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
|
|
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
|
|
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
|
|
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
|
|
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
|
|
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
|
|
- B.Xu, A.Zhou, J.W.Zwanziger.
|
|
- Comment: the fourth generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
|
|
-
|
|
- Proc. 0 individual time (sec): cpu= 32.4 wall= 33.1
|
|
|
|
================================================================================
|
|
|
|
Calculation completed.
|
|
.Delivered 6 WARNINGs and 18 COMMENTs to log file.
|
|
+Overall time at end (sec) : cpu= 131.3 wall= 132.3
|