| 查看: 922 | 回复: 8 | |||
| 当前主题已经存档。 | |||
[交流]
[求助]不知为什么VASP停下来？
|
|||
|
我的INCAR文件为 ENCUT=400 ISTART=0;ICHARG=2 ISMEAR=1;SIGMA=0.05 VOSKOWN=0 EDIFF=1E-4 IBRION=2 ISIF=2 NWRITE=2 PREC=Accurate KPOINTS文件为 Automatic generation 0 Monkhorst-Pack 12 12 12 0.0 0.0 0.0 OUTCAR最后输出为 k-point ** : 0.04170.37500.4583 plane waves: 7950 k-point ** : 0.12500.37500.4583 plane waves: 7956 k-point ** : 0.20830.37500.4583 plane waves: 7958 k-point ** : 0.29170.37500.4583 plane waves: 7964 k-point ** : 0.37500.37500.4583 plane waves: 7968 k-point ** : 0.45830.37500.4583 plane waves: 7965 k-point ** : 0.04170.45830.4583 plane waves: 7938 k-point ** : 0.12500.45830.4583 plane waves: 7948 k-point ** : 0.20830.45830.4583 plane waves: 7948 k-point ** : 0.29170.45830.4583 plane waves: 7964 k-point ** : 0.37500.45830.4583 plane waves: 7965 k-point ** : 0.45830.45830.4583 plane waves: 7960 maximum number of plane-waves: 7975 maximal index in each direction: IXMAX= 13 IYMAX= 13 IZMAX= 9 IXMIN=-14 IYMIN=-14 IZMIN=-10 NGX is ok and might be reduce to 56 NGY is ok and might be reduce to 56 NGZ is ok and might be reduce to 40 不知为什么算到这里VASP就退出了？哪位朋友能解答一下呢？ [ Last edited by wuchenwf on 2009-6-21 at 20:58 ] |
回复此楼» 猜你喜欢
基础研究怎么拉横向，学校到款任务越来越多，难以完成 拉横向，都有哪些途径啊
已经有13人回复
-
售SCI一区文章，我:8O5.5.1.O5.4,科目全,可伽急
已经有8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8人回复
-
售SCI一区T0P文章，我:8.O55.1.O.54,科目全,可十急
已经有6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9人回复
-
售SCI文章，我:8O.5.5.1O.54,科目全,可十急
已经有4人回复
-
售SCI一区T0P文章，我:8.O.55.1.O.54,科目齐全,可+急
已经有6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8人回复
-
售SCI一区文章，我:8O5.5.1.O5.4,科目全,可伽急
已经有8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7人回复
2楼2008-09-12 20:35:19
3楼2008-09-13 02:08:01
wuxinxing1
铁杆木虫 (著名写手)
- 应助: 0 (幼儿园)
- 金币: 15546
- 红花: 1
- 帖子: 1913
- 在线: 31.8小时
- 虫号: 578407
- 注册: 2008-07-04
- 性别: GG
- 专业: 理论和计算化学
4楼2008-09-13 13:41:37
我的POSCAR文件如下，请帮助看看
|
1.000 8.522616612285220 0.000000000000000 0.000000000000000 0.000000000000000 8.522616612285220 0.000000000000000 0.000000000000000 0.000000000000000 6.026400000000000 16 16 Selective Dynamic Direct 0.0000000000000000 -0.0000000000000000 0.0000000000000000 F F F 0.0000000000000000 -0.0000000000000000 0.5000000000000000 F F F 0.0000000000000000 0.5000000000000000 0.0000000000000000 F F F 0.0000000000000000 0.5000000000000000 0.5000000000000000 F F F 0.5000000000000000 0.0000000000000000 0.0100000000000000 F F F 0.5000000000000000 0.0000000000000000 0.5100000000000000 F F F 0.5000000000000000 0.5000000000000000 0.0100000000000001 F F F 0.5000000000000000 0.5000000000000000 0.5100000000000000 F F F 0.2500000000000000 0.2500000000000000 0.0000000000000001 T F T 0.2500000000000000 0.2500000000000000 0.5000000000000000 T F T 0.2500000000000000 0.7500000000000000 0.0000000000000001 T F T 0.2500000000000000 0.7500000000000000 0.5000000000000000 T F T 0.7500000000000000 0.2500000000000000 0.0000000000000001 T F T 0.7500000000000000 0.2500000000000000 0.5000000000000000 T F T 0.7500000000000000 0.7500000000000000 0.0000000000000002 T F T 0.7500000000000000 0.7500000000000000 0.5000000000000000 T F T 0.2500000000000000 -0.0000000000000000 0.2500000000000000 T F T 0.2500000000000000 -0.0000000000000000 0.7500000000000000 T F T 0.2500000000000000 0.5000000000000000 0.2500000000000000 T F T 0.2500000000000000 0.5000000000000000 0.7500000000000000 T F T 0.7500000000000000 0.0000000000000000 0.2500000000000000 T F T 0.7500000000000000 0.0000000000000000 0.7500000000000000 T F T 0.7500000000000000 0.5000000000000000 0.2500000000000000 T F T 0.7500000000000000 0.5000000000000000 0.7500000000000000 T F T 0.0000000000000000 0.2500000000000000 0.2500000000000000 F F F 0.0000000000000000 0.2500000000000000 0.7500000000000000 F F F 0.0000000000000000 0.7500000000000000 0.2500000000000000 F F F 0.0000000000000000 0.7500000000000000 0.7500000000000000 F F F 0.5000000000000000 0.2500000000000000 0.2600000000000000 F F F 0.5000000000000000 0.2500000000000000 0.7600000000000000 F F F 0.5000000000000000 0.7500000000000000 0.2600000000000000 F F F 0.5000000000000000 0.7500000000000000 0.7600000000000000 F F F 0.0 0.0 0.0 |
5楼2008-09-13 16:21:09
hgye
金虫 (小有名气)
- 应助: 1 (幼儿园)
- 金币: 1406
- 帖子: 180
- 在线: 46.1小时
- 虫号: 461024
- 注册: 2007-11-18
- 性别: GG
- 专业: 凝聚态物性 II ：电子结构
6楼2008-09-13 18:07:31
spur
金虫 (正式写手)
- 1ST强帖: 1
- 应助: 0 (幼儿园)
- 贵宾: 1.21
- 金币: 4994.7
- 散金: 559
- 红花: 5
- 帖子: 866
- 在线: 374.9小时
- 虫号: 215683
- 注册: 2006-03-11
- 性别: GG
- 专业: 第一性原理计算
7楼2008-09-13 21:47:48
8楼2008-09-14 00:54:27
9楼2008-09-16 08:55:35
50