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【求助】请问，aninit计算怎么算正常结束？
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初学abinit，参照资料做了一个简单的任务。 out文件如下： .Version 6.6.1 of ABINIT .(sequential version, prepared for a i686_linux_intel12.0 computer) .Copyright (C) 1998-2011 ABINIT group . ABINIT comes with ABSOLUTELY NO WARRANTY. It is free software, and you are welcome to redistribute it under certain conditions (GNU General Public License, see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt). ABINIT is a project of the Universite Catholique de Louvain, Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt . Please read ~abinit/doc/users/acknowledgments.html for suggested acknowledgments of the ABINIT effort. For more information, see http://www.abinit.org . .Starting date : Wed 6 Apr 2011. - ( at 6h52 ) - input file -> INP - output file -> OUTB - root for input files -> sii - root for output files -> si Symmetries : space group R-3 m (#166); Bravais hR (rhombohedral) ================================================================================ Values of the parameters that define the memory need of the present run intxc = 0 ionmov = 0 iscf = 5 xclevel = 1 lmnmax = 3 lnmax = 3 mband = 16 mffmem = 1 P mgfft = 2 mkmem = 204 mpssoang= 2 mpw = 1 mqgrid = 3001 natom = 2 nfft = 8 nkpt = 204 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 12 n1xccc = 0 ntypat = 1 occopt = 1 ================================================================================ P This job should need less than 1.093 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.052 Mbytes ; DEN or POT disk file : 0.002 Mbytes. ================================================================================ -outvars: echo values of preprocessed input variables -------- acell 9.0000000000E-02 9.0000000000E-02 9.0000000000E-02 Bohr amu 2.80855000E+01 diemac 1.20000000E+01 ecut 2.00000000E+01 Hartree iscf 5 kpt -6.25000000E-02 -1.25000000E-01 0.00000000E+00 -6.25000000E-02 -6.25000000E-02 6.25000000E-02 -6.25000000E-02 -2.50000000E-01 0.00000000E+00 -1.25000000E-01 -1.87500000E-01 0.00000000E+00 -6.25000000E-02 -1.87500000E-01 6.25000000E-02 -1.25000000E-01 -1.25000000E-01 6.25000000E-02 -6.25000000E-02 -1.25000000E-01 1.25000000E-01 -6.25000000E-02 -6.25000000E-02 1.87500000E-01 -6.25000000E-02 -3.75000000E-01 0.00000000E+00 -1.25000000E-01 -3.12500000E-01 0.00000000E+00 -6.25000000E-02 -3.12500000E-01 6.25000000E-02 -1.87500000E-01 -2.50000000E-01 0.00000000E+00 -1.25000000E-01 -2.50000000E-01 6.25000000E-02 -6.25000000E-02 -2.50000000E-01 1.25000000E-01 -1.87500000E-01 -1.87500000E-01 6.25000000E-02 -1.25000000E-01 -1.87500000E-01 1.25000000E-01 -6.25000000E-02 -1.87500000E-01 1.87500000E-01 -1.25000000E-01 -1.25000000E-01 1.87500000E-01 -6.25000000E-02 -1.25000000E-01 2.50000000E-01 -6.25000000E-02 -6.25000000E-02 3.12500000E-01 -6.25000000E-02 5.00000000E-01 0.00000000E+00 -1.25000000E-01 -4.37500000E-01 0.00000000E+00 -6.25000000E-02 -4.37500000E-01 6.25000000E-02 -1.87500000E-01 -3.75000000E-01 0.00000000E+00 -1.25000000E-01 -3.75000000E-01 6.25000000E-02 -6.25000000E-02 -3.75000000E-01 1.25000000E-01 -2.50000000E-01 -3.12500000E-01 0.00000000E+00 -1.87500000E-01 -3.12500000E-01 6.25000000E-02 -1.25000000E-01 -3.12500000E-01 1.25000000E-01 -6.25000000E-02 -3.12500000E-01 1.87500000E-01 -2.50000000E-01 -2.50000000E-01 6.25000000E-02 -1.87500000E-01 -2.50000000E-01 1.25000000E-01 -1.25000000E-01 -2.50000000E-01 1.87500000E-01 -6.25000000E-02 -2.50000000E-01 2.50000000E-01 -1.87500000E-01 -1.87500000E-01 1.87500000E-01 -1.25000000E-01 -1.87500000E-01 2.50000000E-01 -6.25000000E-02 -1.87500000E-01 3.12500000E-01 -1.25000000E-01 -1.25000000E-01 3.12500000E-01 -6.25000000E-02 -1.25000000E-01 3.75000000E-01 -6.25000000E-02 -6.25000000E-02 4.37500000E-01 -6.25000000E-02 3.75000000E-01 0.00000000E+00 -1.25000000E-01 4.37500000E-01 0.00000000E+00 -1.87500000E-01 5.00000000E-01 0.00000000E+00 -1.25000000E-01 5.00000000E-01 6.25000000E-02 -2.50000000E-01 -4.37500000E-01 0.00000000E+00 -1.87500000E-01 -4.37500000E-01 6.25000000E-02 -1.25000000E-01 -4.37500000E-01 1.25000000E-01 -6.25000000E-02 -4.37500000E-01 1.87500000E-01 -3.12500000E-01 -3.75000000E-01 0.00000000E+00 -2.50000000E-01 -3.75000000E-01 6.25000000E-02 outvar1 : prtvol=0, do not print more k-points. kptrlen 1.24707658E+00 kptrlatt 8 -8 8 -8 8 8 -8 -8 8 P mkmem 204 natom 2 nband 16 ngfft 2 2 2 nkpt 204 nstep 60 nsym 12 ntypat 1 occ 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01 spgroup 166 symrel 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 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 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 tnons 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 tolvrs 1.00000000E-20 typat 1 1 wtk 0.00586 0.00293 0.00586 0.00586 0.00586 0.00293 0.00586 0.00293 0.00586 0.00586 0.00586 0.00586 0.00586 0.00586 0.00293 0.00586 0.00586 0.00293 0.00586 0.00293 0.00586 0.00586 0.00586 0.00586 0.00586 0.00586 0.00586 0.00586 0.00586 0.00586 0.00293 0.00586 0.00586 0.00586 0.00293 0.00586 0.00586 0.00293 0.00586 0.00293 0.00586 0.00586 0.00586 0.00586 0.00586 0.00586 0.00586 0.00586 0.00586 0.00586 outvars : prtvol=0, do not print more k-points. xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.1906487193E-02 1.1906487193E-02 1.1906487193E-02 xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.2500000000E-02 2.2500000000E-02 2.2500000000E-02 xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5000000000E-01 2.5000000000E-01 2.5000000000E-01 znucl 14.00000 ================================================================================ chkinp: Checking input parameters for consistency. 还有一个status文件： Status file, with repetition rate 49, status number 10 Level abinit : call macroin2 我想请教一下各位前辈，我这任务是正常结束吗？ |
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