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1984mjx

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虫号: 629105

5.2计算能带机构

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

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11楼2010-04-16 10:39:16

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