mirror of https://github.com/abinit/abinit.git
748 lines
40 KiB
Plaintext
748 lines
40 KiB
Plaintext
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.Version 6.8.1 of ABINIT
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.(MPI version, prepared for a x86_64_linux_gnu4.4 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 : Sat 4 Jun 2011.
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- ( at 16h23 )
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- input file -> /home/gonze/ABINIT/ABINITv6.8.1/trunk/6.8.1-private/tests/libxc/Input/t12.in
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- output file -> t12.out
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- root for input files -> t12i
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- root for output files -> t12o
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DATASET 2 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 2.
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intxc = 0 ionmov = 0 iscf = 7 xclevel = 2
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lmnmax = 6 lnmax = 6 mband = 4 mffmem = 1
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P mgfft = 30 mkmem = 1 mpssoang= 3 mpw = 752
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mqgrid = 3001 natom = 1 nfft = 27000 nkpt = 1
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nloalg = 4 nspden = 2 nspinor = 1 nsppol = 2
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nsym = 48 n1xccc = 0 ntypat = 1 occopt = 2
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================================================================================
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P This job should need less than 14.531 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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WF disk file : 0.094 Mbytes ; DEN or POT disk file : 0.414 Mbytes.
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================================================================================
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DATASET 3 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 3.
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intxc = 0 ionmov = 0 iscf = 7 xclevel = 2
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lmnmax = 6 lnmax = 6 mband = 4 mffmem = 1
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P mgfft = 30 mkmem = 1 mpssoang= 3 mpw = 752
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mqgrid = 3001 natom = 1 nfft = 27000 nkpt = 1
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nloalg = 4 nspden = 2 nspinor = 1 nsppol = 2
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nsym = 48 n1xccc = 0 ntypat = 1 occopt = 2
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================================================================================
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P This job should need less than 14.531 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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WF disk file : 0.094 Mbytes ; DEN or POT disk file : 0.414 Mbytes.
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================================================================================
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DATASET 4 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 4.
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intxc = 0 ionmov = 0 iscf = 7 xclevel = 2
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lmnmax = 6 lnmax = 6 mband = 4 mffmem = 1
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P mgfft = 30 mkmem = 1 mpssoang= 3 mpw = 752
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mqgrid = 3001 natom = 1 nfft = 27000 nkpt = 1
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nloalg = 4 nspden = 2 nspinor = 1 nsppol = 2
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nsym = 48 n1xccc = 0 ntypat = 1 occopt = 2
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================================================================================
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P This job should need less than 14.531 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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WF disk file : 0.094 Mbytes ; DEN or POT disk file : 0.414 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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- accesswff0 = 0 , fftalg0 =112 , wfoptalg0 = 0
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-
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- outvars: echo of global parameters not present in the input file
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- nproc = 1
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-
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-outvars: echo values of preprocessed input variables --------
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acell 1.0000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr
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amu 2.08980370E+02
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diemac 2.00000000E+00
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diemix 5.00000000E-01
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ecut 1.00000000E+01 Hartree
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istwfk 2
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ixc2 -12203
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ixc3 -12204
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ixc4 -12205
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jdtset 2 3 4
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kptopt 0
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P mkmem 1
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natom 1
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nband 4 4
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ndtset 3
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ngfft 30 30 30
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nkpt 1
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nline 1
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nspden 2
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nsppol 2
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nstep 1
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nsym 48
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ntypat 1
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occ 1.000000 1.000000 1.000000 1.000000
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1.000000 0.000000 0.000000 0.000000
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occopt 2
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prtden 0
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prteig 0
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prtwf 0
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spgroup 221
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spinat 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
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-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
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-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
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1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
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0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
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0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1
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0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
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0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1
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0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
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0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0
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0 0 -1 -1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0
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0 0 1 -1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0
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1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
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-1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0
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-1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0
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1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0
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0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
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0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 1 0 0
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0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 1 -1 0 0
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0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 1 0 0
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0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
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0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 1 0 0
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0 0 -1 0 -1 0 1 0 0 0 0 1 0 1 0 -1 0 0
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0 0 1 0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0
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tolwfr 1.00000000E-14
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typat 1
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usekden 1
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znucl 83.00000
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================================================================================
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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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================================================================================
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== DATASET 2 ==================================================================
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Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
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R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
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R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
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R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
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Unit cell volume ucvol= 1.0000000E+03 bohr^3
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Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
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getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
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ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744
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--- Pseudopotential description ------------------------------------------------
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- pspini: atom type 1 psp file is /home/gonze/ABINIT/ABINITv6.8.1/trunk/6.8.1-private/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
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- pspatm: opening atomic psp file /home/gonze/ABINIT/ABINITv6.8.1/trunk/6.8.1-private/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
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- Hartwigsen-Goedecker-Hutter psp for Bismuth, from PRB58, 3641 (1998) paper
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- 83.00000 5.00000 980509 znucl, zion, pspdat
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3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
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rloc= 0.6050000
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cc1 = 6.6794370; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
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rrs = 0.6788580; h11s= 1.3776340; h22s= -0.5136970; h33s= -0.4710280
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rrp = 0.7986730; h11p= 0.6555780; h22p= -0.4029320; h33p= 0.0000000
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k11p= 0.3053140; k22p= -0.0231340; k33p= 0.0000000
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rrd = 0.9346830; h11d= 0.3784760; h22d= 0.0000000; h33d= 0.0000000
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k11d= 0.0292170; k22d= 0.0000000; k33d= 0.0000000
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- Local part computed in reciprocal space.
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pspatm : COMMENT -
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the projectors are not normalized,
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so that the KB energies are not consistent with
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definition in PRB44, 8503 (1991).
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However, this does not influence the results obtained hereafter.
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pspatm : epsatm= 34.79471556
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--- l ekb(1:nproj) -->
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0 -0.901401 -0.217891 1.555038
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1 -0.989901 1.571994
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2 3.344673
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pspatm: atomic psp has been read and splines computed
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1.73973578E+02 ecore*ucvol(ha*bohr**3)
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--------------------------------------------------------------------------------
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P newkpt: treating 4 bands with npw= 752 for ikpt= 1 by node 0
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P newkpt: treating 4 bands with npw= 752 for ikpt= 1 by node 0
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setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000
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================================================================================
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iter Etot(hartree) deltaE(h) residm vres2
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ETOT 1 -4.6335104241992 -4.634E+00 1.822E-01 3.255E+03
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Cartesian components of stress tensor (hartree/bohr^3)
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sigma(1 1)= 7.99246959E-04 sigma(3 2)= 0.00000000E+00
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sigma(2 2)= 7.99246959E-04 sigma(3 1)= 0.00000000E+00
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sigma(3 3)= 7.99246959E-04 sigma(2 1)= 0.00000000E+00
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scprqt: WARNING -
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nstep= 1 was not enough SCF cycles to converge;
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maximum residual= 1.822E-01 exceeds tolwfr= 1.000E-14
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================================================================================
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----iterations are completed or convergence reached----
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Mean square residual over all n,k,spin= 1.0787E-01; max= 1.8220E-01
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0.0000 0.0000 0.0000 1 1.82201E-01 kpt; spin; max resid(k); each band:
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1.58E-01 4.35E-02 4.77E-02 1.82E-01
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0.0000 0.0000 0.0000 2 1.82201E-01 kpt; spin; max resid(k); each band:
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1.58E-01 4.35E-02 4.77E-02 1.82E-01
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reduced coordinates (array xred) for 1 atoms
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0.000000000000 0.000000000000 0.000000000000
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rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
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1 0.000000000000 0.000000000000 0.000000000000
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cartesian coordinates (angstrom) at end:
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1 0.00000000000000 0.00000000000000 0.00000000000000
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cartesian forces (hartree/bohr) at end:
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1 -0.00000000000000 -0.00000000000000 -0.00000000000000
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frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
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cartesian forces (eV/Angstrom) at end:
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1 -0.00000000000000 -0.00000000000000 -0.00000000000000
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frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
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length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
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= 5.291772085900 5.291772085900 5.291772085900 angstroms
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Fermi (or HOMO) energy (hartree) = 0.25011 Average Vxc (hartree)= -0.14523
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Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
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kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
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-0.13495 0.12829 0.15730 0.25011
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Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
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kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
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-0.13495 0.12829 0.15730 0.25011
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Total charge density [el/Bohr^3]
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, Maximum= 2.8173E-02 at reduced coord. 0.9000 0.9000 0.9333
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,Next maximum= 2.8173E-02 at reduced coord. 0.1000 0.9000 0.9333
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, Minimum= 1.4587E-03 at reduced coord. 0.5000 0.5000 0.5000
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,Next minimum= 1.4801E-03 at reduced coord. 0.5000 0.5000 0.4667
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, Integrated= 5.0000E+00
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Spin up density [el/Bohr^3]
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, Maximum= 1.6467E-02 at reduced coord. 0.9000 0.9000 0.9333
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,Next maximum= 1.6467E-02 at reduced coord. 0.1000 0.9000 0.9333
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, Minimum= 1.4531E-03 at reduced coord. 0.5000 0.5000 0.5000
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,Next minimum= 1.4735E-03 at reduced coord. 0.5000 0.5000 0.4667
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, Integrated= 4.0000E+00
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Spin down density [el/Bohr^3]
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, Maximum= 1.1857E-02 at reduced coord. 0.9000 0.9000 0.9667
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,Next maximum= 1.1857E-02 at reduced coord. 0.1000 0.9000 0.9667
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, Minimum= 5.5515E-06 at reduced coord. 0.5000 0.5000 0.5000
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,Next minimum= 6.5866E-06 at reduced coord. 0.5000 0.5000 0.4667
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, Integrated= 1.0000E+00
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Magnetization (spin up - spin down) [el/Bohr^3]
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, Maximum= 5.5917E-03 at reduced coord. 0.8667 0.8667 0.9000
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,Next maximum= 5.5917E-03 at reduced coord. 0.1333 0.8667 0.9000
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, Minimum= 1.4476E-03 at reduced coord. 0.5000 0.5000 0.5000
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,Next minimum= 1.4670E-03 at reduced coord. 0.5000 0.5000 0.4667
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, Integrated= 3.0000E+00
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Relative magnetization (=zeta, between -1 and 1)
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, Maximum= 9.9239E-01 at reduced coord. 0.5000 0.5000 0.5000
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,Next maximum= 9.9110E-01 at reduced coord. 0.5000 0.5000 0.5333
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, Minimum= 1.3549E-01 at reduced coord. 0.1000 0.0333 0.0333
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,Next minimum= 1.3549E-01 at reduced coord. 0.9000 0.0333 0.0333
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--------------------------------------------------------------------------------
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Components of total free energy (in Hartree) :
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Kinetic energy = 1.05132201624297E+00
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Hartree energy = 2.88478867625677E-01
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XC energy = -8.37213153087390E-01
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Ewald energy = -3.54662184935089E+00
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PspCore energy = 1.73973577808835E-01
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Loc. psp. energy= -1.83968748215848E+00
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NL psp energy= 7.62375987200833E-02
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>>>>>>>>> Etotal= -4.63351042419920E+00
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Other information on the energy :
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Total energy(eV)= -1.26084230772196E+02 ; Band energy (Ha)= 2.6581702833E-01
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--------------------------------------------------------------------------------
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Cartesian components of stress tensor (hartree/bohr^3)
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sigma(1 1)= 7.99246959E-04 sigma(3 2)= 0.00000000E+00
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sigma(2 2)= 7.99246959E-04 sigma(3 1)= 0.00000000E+00
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sigma(3 3)= 7.99246959E-04 sigma(2 1)= 0.00000000E+00
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-Cartesian components of stress tensor (GPa) [Pressure= -2.3515E+01 GPa]
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- sigma(1 1)= 2.35146534E+01 sigma(3 2)= 0.00000000E+00
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- sigma(2 2)= 2.35146534E+01 sigma(3 1)= 0.00000000E+00
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- sigma(3 3)= 2.35146534E+01 sigma(2 1)= 0.00000000E+00
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================================================================================
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== DATASET 3 ==================================================================
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Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
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R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
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R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
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R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
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Unit cell volume ucvol= 1.0000000E+03 bohr^3
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Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
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getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
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ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744
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--- Pseudopotential description ------------------------------------------------
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- pspini: atom type 1 psp file is /home/gonze/ABINIT/ABINITv6.8.1/trunk/6.8.1-private/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
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- pspatm: opening atomic psp file /home/gonze/ABINIT/ABINITv6.8.1/trunk/6.8.1-private/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
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- Hartwigsen-Goedecker-Hutter psp for Bismuth, from PRB58, 3641 (1998) paper
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- 83.00000 5.00000 980509 znucl, zion, pspdat
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3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
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rloc= 0.6050000
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cc1 = 6.6794370; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
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rrs = 0.6788580; h11s= 1.3776340; h22s= -0.5136970; h33s= -0.4710280
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rrp = 0.7986730; h11p= 0.6555780; h22p= -0.4029320; h33p= 0.0000000
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k11p= 0.3053140; k22p= -0.0231340; k33p= 0.0000000
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rrd = 0.9346830; h11d= 0.3784760; h22d= 0.0000000; h33d= 0.0000000
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k11d= 0.0292170; k22d= 0.0000000; k33d= 0.0000000
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- Local part computed in reciprocal space.
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pspatm : COMMENT -
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the projectors are not normalized,
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so that the KB energies are not consistent with
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definition in PRB44, 8503 (1991).
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However, this does not influence the results obtained hereafter.
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pspatm : epsatm= 34.79471556
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--- l ekb(1:nproj) -->
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0 -0.901401 -0.217891 1.555038
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1 -0.989901 1.571994
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2 3.344673
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pspatm: atomic psp has been read and splines computed
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--------------------------------------------------------------------------------
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P newkpt: treating 4 bands with npw= 752 for ikpt= 1 by node 0
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P newkpt: treating 4 bands with npw= 752 for ikpt= 1 by node 0
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setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000
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================================================================================
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iter Etot(hartree) deltaE(h) residm vres2
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ETOT 1 -4.7683371973983 -4.768E+00 1.822E-01 1.991E+04
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Cartesian components of stress tensor (hartree/bohr^3)
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sigma(1 1)= 8.43476161E-04 sigma(3 2)= 0.00000000E+00
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sigma(2 2)= 8.43476161E-04 sigma(3 1)= 0.00000000E+00
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sigma(3 3)= 8.43476161E-04 sigma(2 1)= 0.00000000E+00
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scprqt: WARNING -
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nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 1.822E-01 exceeds tolwfr= 1.000E-14
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 1.0787E-01; max= 1.8220E-01
|
|
0.0000 0.0000 0.0000 1 1.82201E-01 kpt; spin; max resid(k); each band:
|
|
1.58E-01 4.35E-02 4.77E-02 1.82E-01
|
|
0.0000 0.0000 0.0000 2 1.82201E-01 kpt; spin; max resid(k); each band:
|
|
1.58E-01 4.35E-02 4.77E-02 1.82E-01
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
|
|
= 5.291772085900 5.291772085900 5.291772085900 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.25011 Average Vxc (hartree)= -0.16795
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
|
|
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.13495 0.12829 0.15730 0.25011
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
|
|
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.13495 0.12829 0.15730 0.25011
|
|
Total charge density [el/Bohr^3]
|
|
, Maximum= 2.8173E-02 at reduced coord. 0.9000 0.9000 0.9333
|
|
,Next maximum= 2.8173E-02 at reduced coord. 0.1000 0.9000 0.9333
|
|
, Minimum= 1.4587E-03 at reduced coord. 0.5000 0.5000 0.5000
|
|
,Next minimum= 1.4801E-03 at reduced coord. 0.5000 0.5000 0.4667
|
|
, Integrated= 5.0000E+00
|
|
Spin up density [el/Bohr^3]
|
|
, Maximum= 1.6467E-02 at reduced coord. 0.9000 0.9000 0.9333
|
|
,Next maximum= 1.6467E-02 at reduced coord. 0.1000 0.9000 0.9333
|
|
, Minimum= 1.4531E-03 at reduced coord. 0.5000 0.5000 0.5000
|
|
,Next minimum= 1.4735E-03 at reduced coord. 0.5000 0.5000 0.4667
|
|
, Integrated= 4.0000E+00
|
|
Spin down density [el/Bohr^3]
|
|
, Maximum= 1.1857E-02 at reduced coord. 0.9000 0.9000 0.9667
|
|
,Next maximum= 1.1857E-02 at reduced coord. 0.1000 0.9000 0.9667
|
|
, Minimum= 5.5515E-06 at reduced coord. 0.5000 0.5000 0.5000
|
|
,Next minimum= 6.5866E-06 at reduced coord. 0.5000 0.5000 0.4667
|
|
, Integrated= 1.0000E+00
|
|
Magnetization (spin up - spin down) [el/Bohr^3]
|
|
, Maximum= 5.5917E-03 at reduced coord. 0.8667 0.8667 0.9000
|
|
,Next maximum= 5.5917E-03 at reduced coord. 0.1333 0.8667 0.9000
|
|
, Minimum= 1.4476E-03 at reduced coord. 0.5000 0.5000 0.5000
|
|
,Next minimum= 1.4670E-03 at reduced coord. 0.5000 0.5000 0.4667
|
|
, Integrated= 3.0000E+00
|
|
Relative magnetization (=zeta, between -1 and 1)
|
|
, Maximum= 9.9239E-01 at reduced coord. 0.5000 0.5000 0.5000
|
|
,Next maximum= 9.9110E-01 at reduced coord. 0.5000 0.5000 0.5333
|
|
, Minimum= 1.3549E-01 at reduced coord. 0.1000 0.0333 0.0333
|
|
,Next minimum= 1.3549E-01 at reduced coord. 0.9000 0.0333 0.0333
|
|
|
|
--------------------------------------------------------------------------------
|
|
Components of total free energy (in Hartree) :
|
|
|
|
Kinetic energy = 1.05132201624297E+00
|
|
Hartree energy = 2.88478867625677E-01
|
|
XC energy = -9.72039926286459E-01
|
|
Ewald energy = -3.54662184935089E+00
|
|
PspCore energy = 1.73973577808835E-01
|
|
Loc. psp. energy= -1.83968748215848E+00
|
|
NL psp energy= 7.62375987200833E-02
|
|
>>>>>>>>> Etotal= -4.76833719739827E+00
|
|
|
|
Other information on the energy :
|
|
Total energy(eV)= -1.29753053852321E+02 ; Band energy (Ha)= 2.6581702833E-01
|
|
--------------------------------------------------------------------------------
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 8.43476161E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 8.43476161E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 8.43476161E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -2.4816E+01 GPa]
|
|
- sigma(1 1)= 2.48159212E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 2.48159212E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 2.48159212E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 4 ==================================================================
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
|
|
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
|
|
Unit cell volume ucvol= 1.0000000E+03 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/gonze/ABINIT/ABINITv6.8.1/trunk/6.8.1-private/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- pspatm: opening atomic psp file /home/gonze/ABINIT/ABINITv6.8.1/trunk/6.8.1-private/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- Hartwigsen-Goedecker-Hutter psp for Bismuth, from PRB58, 3641 (1998) paper
|
|
- 83.00000 5.00000 980509 znucl, zion, pspdat
|
|
3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
rloc= 0.6050000
|
|
cc1 = 6.6794370; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
|
|
rrs = 0.6788580; h11s= 1.3776340; h22s= -0.5136970; h33s= -0.4710280
|
|
rrp = 0.7986730; h11p= 0.6555780; h22p= -0.4029320; h33p= 0.0000000
|
|
k11p= 0.3053140; k22p= -0.0231340; k33p= 0.0000000
|
|
rrd = 0.9346830; h11d= 0.3784760; h22d= 0.0000000; h33d= 0.0000000
|
|
k11d= 0.0292170; k22d= 0.0000000; k33d= 0.0000000
|
|
- Local part computed in reciprocal space.
|
|
|
|
pspatm : COMMENT -
|
|
the projectors are not normalized,
|
|
so that the KB energies are not consistent with
|
|
definition in PRB44, 8503 (1991).
|
|
However, this does not influence the results obtained hereafter.
|
|
pspatm : epsatm= 34.79471556
|
|
--- l ekb(1:nproj) -->
|
|
0 -0.901401 -0.217891 1.555038
|
|
1 -0.989901 1.571994
|
|
2 3.344673
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
P newkpt: treating 4 bands with npw= 752 for ikpt= 1 by node 0
|
|
P newkpt: treating 4 bands with npw= 752 for ikpt= 1 by node 0
|
|
|
|
setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000
|
|
|
|
================================================================================
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -4.8249838063192 -4.825E+00 1.822E-01 2.489E+03
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 5.00278970E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 5.00278970E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 5.00278970E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 1.822E-01 exceeds tolwfr= 1.000E-14
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 1.0787E-01; max= 1.8220E-01
|
|
0.0000 0.0000 0.0000 1 1.82201E-01 kpt; spin; max resid(k); each band:
|
|
1.58E-01 4.35E-02 4.77E-02 1.82E-01
|
|
0.0000 0.0000 0.0000 2 1.82201E-01 kpt; spin; max resid(k); each band:
|
|
1.58E-01 4.35E-02 4.77E-02 1.82E-01
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
|
|
= 5.291772085900 5.291772085900 5.291772085900 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.25011 Average Vxc (hartree)= -0.17586
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
|
|
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.13495 0.12829 0.15730 0.25011
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
|
|
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.13495 0.12829 0.15730 0.25011
|
|
Total charge density [el/Bohr^3]
|
|
, Maximum= 2.8173E-02 at reduced coord. 0.9000 0.9000 0.9333
|
|
,Next maximum= 2.8173E-02 at reduced coord. 0.1000 0.9000 0.9333
|
|
, Minimum= 1.4587E-03 at reduced coord. 0.5000 0.5000 0.5000
|
|
,Next minimum= 1.4801E-03 at reduced coord. 0.5000 0.5000 0.4667
|
|
, Integrated= 5.0000E+00
|
|
Spin up density [el/Bohr^3]
|
|
, Maximum= 1.6467E-02 at reduced coord. 0.9000 0.9000 0.9333
|
|
,Next maximum= 1.6467E-02 at reduced coord. 0.1000 0.9000 0.9333
|
|
, Minimum= 1.4531E-03 at reduced coord. 0.5000 0.5000 0.5000
|
|
,Next minimum= 1.4735E-03 at reduced coord. 0.5000 0.5000 0.4667
|
|
, Integrated= 4.0000E+00
|
|
Spin down density [el/Bohr^3]
|
|
, Maximum= 1.1857E-02 at reduced coord. 0.9000 0.9000 0.9667
|
|
,Next maximum= 1.1857E-02 at reduced coord. 0.1000 0.9000 0.9667
|
|
, Minimum= 5.5515E-06 at reduced coord. 0.5000 0.5000 0.5000
|
|
,Next minimum= 6.5866E-06 at reduced coord. 0.5000 0.5000 0.4667
|
|
, Integrated= 1.0000E+00
|
|
Magnetization (spin up - spin down) [el/Bohr^3]
|
|
, Maximum= 5.5917E-03 at reduced coord. 0.8667 0.8667 0.9000
|
|
,Next maximum= 5.5917E-03 at reduced coord. 0.1333 0.8667 0.9000
|
|
, Minimum= 1.4476E-03 at reduced coord. 0.5000 0.5000 0.5000
|
|
,Next minimum= 1.4670E-03 at reduced coord. 0.5000 0.5000 0.4667
|
|
, Integrated= 3.0000E+00
|
|
Relative magnetization (=zeta, between -1 and 1)
|
|
, Maximum= 9.9239E-01 at reduced coord. 0.5000 0.5000 0.5000
|
|
,Next maximum= 9.9110E-01 at reduced coord. 0.5000 0.5000 0.5333
|
|
, Minimum= 1.3549E-01 at reduced coord. 0.1000 0.0333 0.0333
|
|
,Next minimum= 1.3549E-01 at reduced coord. 0.9000 0.0333 0.0333
|
|
|
|
--------------------------------------------------------------------------------
|
|
Components of total free energy (in Hartree) :
|
|
|
|
Kinetic energy = 1.05132201624297E+00
|
|
Hartree energy = 2.88478867625677E-01
|
|
XC energy = -1.02868653520738E+00
|
|
Ewald energy = -3.54662184935089E+00
|
|
PspCore energy = 1.73973577808835E-01
|
|
Loc. psp. energy= -1.83968748215848E+00
|
|
NL psp energy= 7.62375987200833E-02
|
|
>>>>>>>>> Etotal= -4.82498380631920E+00
|
|
|
|
Other information on the energy :
|
|
Total energy(eV)= -1.31294486472036E+02 ; Band energy (Ha)= 2.6581702833E-01
|
|
--------------------------------------------------------------------------------
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 5.00278970E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 5.00278970E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 5.00278970E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -1.4719E+01 GPa]
|
|
- sigma(1 1)= 1.47187130E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 1.47187130E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 1.47187130E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
acell 1.0000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr
|
|
amu 2.08980370E+02
|
|
diemac 2.00000000E+00
|
|
diemix 5.00000000E-01
|
|
ecut 1.00000000E+01 Hartree
|
|
etotal2 -4.6335104242E+00
|
|
etotal3 -4.7683371974E+00
|
|
etotal4 -4.8249838063E+00
|
|
fcart2 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart3 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart4 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
istwfk 2
|
|
ixc2 -12203
|
|
ixc3 -12204
|
|
ixc4 -12205
|
|
jdtset 2 3 4
|
|
kptopt 0
|
|
P mkmem 1
|
|
natom 1
|
|
nband 4 4
|
|
ndtset 3
|
|
ngfft 30 30 30
|
|
nkpt 1
|
|
nline 1
|
|
nspden 2
|
|
nsppol 2
|
|
nstep 1
|
|
nsym 48
|
|
ntypat 1
|
|
occ 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 0.000000 0.000000 0.000000
|
|
occopt 2
|
|
prtden 0
|
|
prteig 0
|
|
prtwf 0
|
|
spgroup 221
|
|
spinat 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten2 7.9924695879E-04 7.9924695879E-04 7.9924695879E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten3 8.4347616085E-04 8.4347616085E-04 8.4347616085E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten4 5.0027896982E-04 5.0027896982E-04 5.0027896982E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
|
|
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
|
|
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
|
|
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
|
|
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
|
|
0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1
|
|
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
|
|
0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1
|
|
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
|
|
0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0
|
|
0 0 -1 -1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0
|
|
0 0 1 -1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0
|
|
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
|
|
-1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0
|
|
-1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0
|
|
1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0
|
|
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
|
|
0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 1 0 0
|
|
0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 1 -1 0 0
|
|
0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 1 0 0
|
|
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
|
|
0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 1 0 0
|
|
0 0 -1 0 -1 0 1 0 0 0 0 1 0 1 0 -1 0 0
|
|
0 0 1 0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0
|
|
tolwfr 1.00000000E-14
|
|
typat 1
|
|
usekden 1
|
|
znucl 83.00000
|
|
|
|
================================================================================
|
|
|
|
|
|
- Timing analysis has been suppressed with timopt=0
|
|
|
|
|
|
|
|
================================================================================
|
|
|
|
Suggested references for the acknowledgment of ABINIT usage.
|
|
|
|
The users of ABINIT have little formal obligations with respect to the ABINIT group
|
|
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
|
|
However, it is common practice in the scientific literature,
|
|
to acknowledge the efforts of people that have made the research possible.
|
|
In this spirit, please find below suggested citations of work written by ABINIT developers,
|
|
corresponding to implementations inside of ABINIT that you have used in the present run.
|
|
Note also that it will be of great value to readers of publications presenting these results,
|
|
to read papers enabling them to understand the theoretical formalism and details
|
|
of the ABINIT implementation.
|
|
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
|
|
-
|
|
- [1] ABINIT : First-principles approach of materials and nanosystem properties.
|
|
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
|
|
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
|
|
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
|
|
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
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- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
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- Computer Phys. Comm. 180, 2582-2615 (2009).
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- Comment : the third generic paper describing the ABINIT project.
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- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
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- is available at https://www.abinit.org/about/ABINIT_CPC_v10.pdf .
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- The licence allows the authors to put it on the Web.
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-
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- [2] A brief introduction to the ABINIT software package.
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- X. Gonze, G.-M. Rignanese, M. Verstraete, J.-M. Beuken, Y. Pouillon, R. Caracas, F. Jollet,
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- M. Torrent, G. Zerah, M. Mikami, Ph. Ghosez, M. Veithen, J.-Y. Raty, V. Olevano, F. Bruneval,
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- L. Reining, R. Godby, G. Onida, D.R. Hamann, and D.C. Allan.
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- Z. Kristallogr. 220, 558-562 (2005).
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- Comment : the second generic paper describing the ABINIT project. Note that this paper
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- should be cited especially if you are using the GW part of ABINIT, as several authors
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- of this part are not in the list of authors of the first or third paper.
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- The .pdf of the latter paper is available at https://www.abinit.org/about/zfk_0505-06_558-562.pdf.
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- Note that it should not redistributed (Copyright by Oldenburg Wissenshaftverlag,
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- the licence allows the authors to put it on the Web).
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-
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-
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- And optionally :
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-
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- [3] First-principles computation of material properties : the ABINIT software project.
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- X. Gonze, J.-M. Beuken, R. Caracas, F. Detraux, M. Fuchs, G.-M. Rignanese, L. Sindic,
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- M. Verstraete, G. Zerah, F. Jollet, M. Torrent, A. Roy, M. Mikami, Ph. Ghosez, J.-Y. Raty, D.C. Allan.
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- Computational Materials Science 25, 478-492 (2002). http://dx.doi.org/10.1016/S0927-0256(02)00325-7
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- Comment : the original paper describing the ABINIT project.
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-
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- [4] Fast radix 2, 3, 4 and 5 kernels for Fast Fourier Transformations
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- on computers with overlapping multiply-add instructions.
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- S. Goedecker, SIAM J. on Scientific Computing 18, 1605 (1997).
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-
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- Proc. 0 individual time (sec): cpu= 2.7 wall= 2.7
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================================================================================
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Calculation completed.
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.Delivered 12 WARNINGs and 9 COMMENTs to log file.
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+Overall time at end (sec) : cpu= 2.7 wall= 2.7
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