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【求助】vasp52-pbe0计算

作者 1984mjx: 来源: 小木虫 500 10 举报帖子

由于本人初来乍到，没有多少积蓄，请各位大侠不吝赐教！

请问有人用vasp5.2版本的吗，用5.2版本的PBE0进行计算，这是5.2版本一个的亮点，可我只找到了PBEsol进行计算，这个选用PBE赝势，然后在INCAR里设置“GGA=PS"好像就行了。请问PBE0是如何选取和设置的，我在VASP说明书里没找到，还望大侠赐教! 返回小木虫查看更多

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kgdu

楼主能不能给我发各vasp5.2呀？好想用一直弄不到啊！邮箱kgdu198801@126.com
先谢谢了！
1984mjx

我用的也是别的学校的高性能，通过ssh登陆的，也没有vasp5.2版，有了就发给你了
1984mjx

我在用5.2计算si能带结构，用pbe0计算，我的KPOINTS 这样写的：

K-points
20
Line-mode
rec
0.0 0.0 0.0 !G
0.0 0.0 0.5 !L

0.0 0.0 0.5 !L
0.5 0.5 0.0 !M

0.5 0.5 0.0 !M
0.5 0.5 0.5 !N

0.5 0.5 0.5 !N
0.0 0.0 0.0 !G

运行结果在nohup.out中出现这样的结果：

WARNING: Unable to read mpd.hosts or list of hosts isn't provided. MPI job will be run on the current machine only.
running on 2 nodes
distr:  one band on 1 nodes, 2 groups
vasp.5.2.2 15Apr09 complex
POSCAR found type information on POSCAR  Si
POSCAR found :  1 types and 8 ions
error in IBZKPT_HF: two k-points are equivalent          1       80
  this will cause problems in the HF routine
LDA part: xc-table for Pade appr. of Perdew

-----------------------------------------------------------------------------
|                                                                            |
|          W W AA RRRRR N N  II  N N GGGG !!!          |
|          W W A  A R R  NN N  II  NN N  G G  !!!          |
|          W W  A A  R R  N N  N  II  N N  N  G    !!!          |
|          W WW W  AAAAAA  RRRRR N  N N  II  N  N N  G  GGG !          |
|          WW  WW  A A  R R N NN  II  N NN  G G             |
|          W W  A A  R R  N N  II  N N GGGG !!!          |
|                                                                            |
|    Your generating k-point grid is not commensurate to the symmetry    |
|    of the lattice.  This can cause slow convergence with respect       |
|    to k-points for HF type calculations                                  |
|    suggested SOLUTIONS:                                                 |
|    ) if not already the case, use automatic k-point generation          |
|    ) shift your grid to Gamma (G) (e.g. required for hex or fcc lattice) |
|                                                                            |
-----------------------------------------------------------------------------

error in IBZKPT_HF: two k-points are equivalent          1       80
  this will cause problems in the HF routine

请大虾指点，我在以前用4.6的时候，算能带就这样写的，结果是正确的，现在却不对了，为何呀，