| 查看: 852 | 回复: 4 | ||
| 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 | ||
[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 |
» 猜你喜欢
理论计算合作
已经有4人回复
小木虫的论文辅导靠谱吗?有没有用过的同学?
已经有1人回复
物理化学论文润色/翻译怎么收费?
已经有260人回复
QE计算声子ph.out的Γ点出现虚频(-30cm-1)vasp计算没有
已经有0人回复
40-50万/年,中国散裂中子源诚聘计算模拟方向博士后
已经有81人回复
求标准卡片Cu0.4In0.4Zn1.2S2 PDF#32-0340
已经有2人回复
量子点电致发光器件(QLED):蓝光量子点(QDs)和纳米氧化锌电子传输材料
已经有0人回复
书籍求助:汽车市场营销理论与实务(电子版)——章小平
已经有0人回复
需要一个圆偏振光诱导化学反应,请问使用圆偏振光作为光源,应该需要哪些设备搭建
已经有0人回复
东方理-中科大联合博士生招聘
已经有0人回复
5楼2013-07-02 15:43:37
huaiji
至尊木虫 (正式写手)
- 应助: 12 (小学生)
- 金币: 11943.6
- 红花: 5
- 帖子: 884
- 在线: 292.1小时
- 虫号: 1540206
- 注册: 2011-12-16
- 性别: GG
- 专业: 理论和计算化学

2楼2013-05-12 00:24:06
3楼2013-05-12 19:34:31
green1986
木虫 (小有名气)
- 应助: 0 (幼儿园)
- 金币: 6458.7
- 散金: 13
- 帖子: 254
- 在线: 215.7小时
- 虫号: 1153216
- 注册: 2010-11-22
- 性别: MM
- 专业: 材料物理化学
4楼2013-07-01 08:45:20













回复此楼
,感激不尽~~~