| 查看: 1036 | 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
博士延得我，科研能力直往上蹿
已经有7人回复
-
退学或坚持读
已经有27人回复
-
面上基金申报没有其他的参与者成吗
已经有5人回复
-
有70后还继续奋斗在职场上的吗？
已经有5人回复
-
遇见不省心的家人很难过
已经有22人回复
-
多组分精馏求助
已经有6人回复
» 本主题相关商家推荐: (我也要在这里推广)
16楼2010-03-27 20:43:21
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