| 查看: 2159 | 回复: 9 | |||
[交流]
【求助】请问，aninit计算怎么算正常结束？
|
|
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？ |
回复此楼» 猜你喜欢
国合现在查不到了吗？
已经有6人回复
-
2026年8月25日国自然放榜前突然收到列入评审专家邮件，有关系吗？
已经有26人回复
-
牛来！米来！面来！
已经有3人回复
-
范进中举一文的中心思想
已经有9人回复
-
2026国自然函评费到账
已经有24人回复
-
售SCI一区T0P文章，我:8.O.55.1.O.5.4,科目全,可+急
已经有5人回复
-
售SCI一区文章，我:8.O.551.O.5.4,科目全,可伽急
已经有6人回复
-
售SCI一区T0P文章，我:8.O.55.1.O.5.4,科目全,可+急
已经有5人回复
-
售SCI一区T0P文章，我:8O.55.1.O.5.4,科目齐全,可+急
已经有4人回复
-
今天务委会开完了，明天出结果吗
已经有22人回复
» 本主题相关价值贴推荐，对您同样有帮助:
- 请问硬质合金 钨粉碳化的 配碳计算怎么算
已经有5人回复
- fluent用离散相做关于喷射颗粒轨迹模拟计算快10万步了正常么
已经有11人回复
- 高斯计算微观动力学研究-计算结果：逆反应速率常数大于正反应速率常数 是否正常
已经有14人回复
- Abinit 新旧版计算结果差别多大可以认为正常，没有安装错误之类的问题。
已经有4人回复
- 【求助】请问手机中电池的容量是怎么计算出来的？
已经有4人回复
- 【求助】请问合并方差怎么计算，最好能提供原始出处
已经有10人回复
- 【求助】【求助】请问Chem3D怎么计算分子直径及分子体积？
已经有12人回复
2楼2011-04-25 13:53:47
3楼2011-04-25 15:15:49
4楼2011-05-24 17:50:02
5楼2011-09-21 15:47:51
6楼2011-10-07 21:31:34
7楼2011-10-08 13:55:04
8楼2011-12-10 13:20:37
9楼2012-11-26 19:57:11
10楼2013-04-16 13:04:16
20