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沐春风110

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虫号: 2790815
注册: 2013-11-10
专业: 理论和计算化学

[求助] Monkhorst Pack 不能自动产生k点

各位老师帮帮忙，在unix中用脚本提交作业时，立刻就出错，查看OUTCAR不能自动产生k点，本人初学，实在找不出什么原因，还请各位帮帮忙，谢谢！
KPOINTS文件
kpoints
0
Monkhorst Pack
3  1  1
0  0  0
OUTCAR输出为：
Subroutine GETGRP returns: Found  1 space group operations
(whereof  1 operations were pure point group operations)
out of a pool of 16 trial point group operations.

The static configuration has the point symmetry C_1 .

Analysis of symmetry for dynamics (positions and initial velocities):

Subroutine DYNSYM returns: Found  1 space group operations
(whereof  1 operations were pure point group operations)
out of a pool of  1 trial space group operations
(whereof  1 operations were pure point group operations)
and found also    1 'primitive' translations

The dynamic configuration has the point symmetry C_1 .

KPOINTS: kpoints

Automatic generation of k-mesh.

Subroutine IBZKPT returns following result:
===========================================

Found    2 irreducible k-points:

Following reciprocal coordinates:
         Coordinates             Weight
  0.000000  0.000000  0.000000    1.000000
  0.333333  0.000000  0.000000    2.000000

Following cartesian coordinates:
         Coordinates             Weight
  0.000000  0.000000  0.000000    1.000000
  0.029895  0.000000  0.000000    2.000000

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