24小时热门版块排行榜

返回列表

mengfc

金虫 (正式写手)

1ST强帖: 1
应助: 20 (小学生)
金币: 1301.2
帖子: 927
在线: 524.4小时
虫号: 818484

[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

生命口会评已经有12人回复
祈祷青基必中已经有12人回复
大龄残疾硕士的一点执念已经有26人回复
今年E04面上已经有23人回复
27届辽宁大学应届毕业生申博已经有3人回复
关于如何从代码看上不上会已经有23人回复
chemdraw 已经有6人回复
b口会评已经有6人回复
信息学部会评时间已经有3人回复
在职考研已经有7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

» 抢金币啦！回帖就可以得到:

查看全部散金贴

1楼 2011-04-06 16:08:04

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

jinbiandou

铁杆木虫 (正式写手)

应助: 0 (幼儿园)
金币: 6987.8
帖子: 724
在线: 502.2小时
虫号: 254234

★
小木虫(金币+0.5):给个红包，谢谢回帖

同问，帮顶，请高手指教。

赞一下(1人)

回复此楼

2楼2011-04-25 13:53:47

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

fzx2008

荣誉版主 (著名写手)

★ ★ ★
小木虫(金币+0.5):给个红包，谢谢回帖
franch(金币+2): 谢谢回帖交流 2011-04-25 21:55:03
mengfc(金币+4): 谢谢您 2011-09-21 16:04:03

显然没有正常结束！

正常结束out文件和log文件最后都有说明。如
Calculation completed.
.Delivered 0 WARNINGs and 0 COMMENTs to log file.
+Overall time at end (sec) : cpu= 6337.1 wall= 6473.8

赞一下(2人)

回复此楼

3楼2011-04-25 15:15:49

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

qiqi2926

铜虫 (小有名气)

1ST强帖: 1
应助: 5 (幼儿园)
金币: 401.2
帖子: 264
在线: 87.8小时
虫号: 1004137

★ ★
小木虫(金币+0.5):给个红包，谢谢回帖
zzy870720z(金币+1): 鼓励交流 2011-10-09 11:18:31

没有正常结束，正常结束的话，其out文件的结尾会出现类似：
Calculation completed.
.Delivered 7 WARNINGs and 1 COMMENTs to log file.
+Overall time at end (sec) : cpu= -424397.5 wall= 434594.5
的字样。。。。

赞一下(2人)

回复此楼

4楼2011-05-24 17:50:02

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖