| 查看: 1090 | 回复: 15 | |||
| 当前主题已经存档。 | |||
| 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 | |||
[交流]
【求助】用VASP计算氢分子的能量需要的四个输入文件都在，提示说错误，不解？
|
|||
|
INCAR: SYSTEM = H atom in a box ISMEAR = 0 ! Gaussian smearing SIGMA = 0.01 ENCUT = 350.0 KPOINTS: Automatic mesh 0 Monkhorst-Pack 1 1 1 0. 0. 0. POSCAR: H atom in a box 1.0 ! universal scaling parameters 7.0 0.0 0.0 ! lattice vector a(1) 0.0 8.0 0.0 ! lattice vector a(2) 0.0 0.0 9.0 ! lattice vector a(3) 1 ! number of atoms cart ! positions in cartesian coordinates 0 0 0 选取PAW_PBE文件夹下的H下面的POTCAR |
回复此楼» 猜你喜欢
求调剂
已经有3人回复
-
265求调剂
已经有4人回复
-
085700资源与环境308求调剂
已经有6人回复
-
一志愿吉林大学材料学硕321求调剂
已经有12人回复
-
286分人工智能专业请求调剂愿意跨考！
已经有3人回复
-
329求调剂
已经有5人回复
-
申请回稿延期一个月，编辑同意了。但系统上的时间没变，给编辑又写邮件了，没回复
已经有4人回复
-
材料学硕318求调剂
已经有5人回复
-
一志愿中国海洋大学，生物学，301分，求调剂
已经有6人回复
-
081700化工学硕调剂
已经有3人回复
» 本主题相关商家推荐: (我也要在这里推广)
|
distr: one band on 1 nodes, 1 groups vasp.4.6.28 25Jul05 complex POSCAR found : 1 types and 1 ions LDA part: xc-table for Pade appr. of Perdew ----------------------------------------------------------------------------- | | | EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### | | E R R R R O O R R ### ### ### | | E R R R R O O R R ### ### ### | | EEEEE RRRRRR RRRRRR O O RRRRRR # # # | | E R R R R O O R R | | E R R R R O O R R ### ### ### | | EEEEEEE R R R R OOOOOOO R R ### ### ### | | | | Error reading KPOINTS file | | the error occured at line: 6 | | Error reading KPOINTS file | | the error occured at line: 6 | | | ------------------------------------------------------------- |
5楼2010-02-01 09:03:01
liyong.gan
木虫 (正式写手)
- 应助: 33 (小学生)
- 金币: 132.5
- 散金: 1038
- 红花: 2
- 帖子: 323
- 在线: 400.6小时
- 虫号: 685265
- 注册: 2008-12-31
- 性别: GG
- 专业: 凝聚态物性 II ：电子结构
2楼2010-01-31 23:03:41
|
distr: one band on 1 nodes, 1 groups vasp.4.6.28 25Jul05 complex POSCAR found : 1 types and 1 ions LDA part: xc-table for Pade appr. of Perdew ----------------------------------------------------------------------------- | | | EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### | | E R R R R O O R R ### ### ### | | E R R R R O O R R ### ### ### | | EEEEE RRRRRR RRRRRR O O RRRRRR # # # | | E R R R R O O R R | | E R R R R O O R R ### ### ### | | EEEEEEE R R R R OOOOOOO R R ### ### ### | | | | Error reading KPOINTS file | | the error occured at line: 6 | | Error reading KPOINTS file | | the error occured at line: 6 | | | ------------------------------------------------------------- |
3楼2010-02-01 09:01:23
|
distr: one band on 1 nodes, 1 groups vasp.4.6.28 25Jul05 complex POSCAR found : 1 types and 1 ions LDA part: xc-table for Pade appr. of Perdew ----------------------------------------------------------------------------- | | | EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### | | E R R R R O O R R ### ### ### | | E R R R R O O R R ### ### ### | | EEEEE RRRRRR RRRRRR O O RRRRRR # # # | | E R R R R O O R R | | E R R R R O O R R ### ### ### | | EEEEEEE R R R R OOOOOOO R R ### ### ### | | | | Error reading KPOINTS file | | the error occured at line: 6 | | Error reading KPOINTS file | | the error occured at line: 6 | | | ------------------------------------------------------------- |
4楼2010-02-01 09:01:54
50