24小时热门版块排行榜

>论坛更新日志 (4110)
>硕博家园 (1048)
>虫友互识 (1042)
>导师招生 (250)
>文献求助 (214)
>休闲灌水 (155)
>考博 (140)
>博后之家 (113)
>海外博后 (100)
>学术会议 (81)
>论文投稿 (75)
>招聘信息布告栏 (68)
>催化 (37)
>考研 (27)
>基金申请 (19)
>绿色求助(高悬赏) (18)

返回列表

当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖

峰回路转1

银虫 (初入文坛)

应助: 0 (幼儿园)
金币: 283
散金: 2
帖子: 28
在线: 84.9小时
虫号: 2102460
注册: 2012-11-02
性别: GG
专业: 能源化工

[求助] 本人新手计算晶体a-Fe2O3出错l302.exe

本人新手计算晶体a-Fe2O3，下面是输入文件和结果部分。希望高手帮忙看看问题出在哪里，Sample Text感激！！！本人使用的内存应该够吧？因为之前看过别人50个原子4G内存说挺快的。
%chk=/home/zhang/chk/afe2o3.chk
%mem=4000mb
%nprocshared=2
# opt hf/6-31g

Title Card Required

0 1
Fe                0.00000000 0.00000000 4.89319160
O                1.54112420 0.00000000 3.44300000
Fe                0.00000000 0.00000000 1.99280840
Fe                0.00000000 0.00000000 8.87880840
Fe                0.00000000 0.00000000 11.77919160
Fe                2.51900000 1.45434533 9.48385827
Fe                2.51900000 1.45434533 6.58347507
Fe                2.51900000 1.45434533 13.46947507
Fe                2.51900000 1.45434533 2.59785827
Fe                0.00000000 2.90869066 0.30252493
Fe                0.00000000 2.90869066 11.17414173
Fe                0.00000000 2.90869066 4.28814173
Fe                0.00000000 2.90869066 7.18852493
O                -0.77056210 1.33465271 3.44300000
O                1.74843790 3.02838328 3.44300000
O                3.49687580 0.00000000 10.32900000
O                -1.74843790 3.02838328 10.32900000
O                0.77056210 1.33465271 10.32900000
O                4.06012420 1.45434533 8.03366667
O                1.74843790 2.78899804 8.03366667
O                1.74843790 0.11969262 8.03366667
O                0.97787580 1.45434533 1.14766667
O                3.28956210 0.11969262 1.14766667
O                3.28956210 2.78899804 1.14766667
O                1.54112420 2.90869066 12.62433333
O                -0.77056210 4.24334336 12.62433333
O                -0.77056210 1.57403795 12.62433333
O                -1.54112420 2.90869066 5.73833333
O                0.77056210 1.57403795 5.73833333
O                0.77056210 4.24334336 5.73833333
Tv                5.03800000 0.00000000 0.00000000
Tv             -2.51900000 4.36303598 0.00000000
Tv                0.00000000 0.00000000 13.77200000

结果部分
Symmetry turned off:
Cannot cope with ghost atoms or with translation vectors.
Stoichiometry Fe12O18
Framework group  C1[X(Fe12O18)]
Deg. of freedom 84
Full point group                C1    NOp 1
Standard basis: 6-31G (6D, 7F)
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned off.
510 basis functions,  1524 primitive gaussians, 510 cartesian basis functions
228 alpha electrons    228 beta electrons
   nuclear repulsion energy    11621.5473368838 Hartrees.
NAtoms= 30 NActive= 30 NUniq= 30 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
FOutLm=  100.00.
Periodicity:                         1             1             1
Max integer dimensions:             13             13             4
PBC vector 1 X=    9.5204 Y= 0.0000 Z= 0.0000
PBC vector 2 X= -4.7602 Y= 8.2449 Z= 0.0000
PBC vector 3 X=    0.0000 Y= 0.0000 Z= 26.0253
  Recp vector 1 X=    0.1050 Y= 0.0606 Z= 0.0000
  Recp vector 2 X=    0.0000 Y= 0.1213 Z= 0.0000
  Recp vector 3 X=    0.0000 Y= 0.0000 Z= 0.0384
Generated k point mesh (from -Pi to Pi):
K space mesh: X=    28 Y=    28 Z=    10
A half-cell shift: 0
Using k point mesh (from -Pi to Pi):
K space mesh: X=    28 Y=    28 Z=    10
A half-cell shift: 0
CountK=T Total number of k points:    0
CountK=T Total number of k points: 3924
Out-of-memory error in routine STVDrv-2 (IEnd= 1035417649 MxCore=    838860800)
Use %mem=988MW to provide the minimum amount of memory required to complete this step.
Error termination via Lnk1e in /home/zhang/g09/l302.exe at Sat May 11 21:48:20 2013.
Job cpu time:  0 days  0 hours  0 minutes 17.7 seconds.
File lengths (MBytes):  RWF=    32 Int=    0 D2E=    0 Chk=    1 Scr=    1

回复此楼