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[求助]
Monkhorst Pack 不能自动产生k点
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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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2楼2017-03-13 11:28:31
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3楼2017-03-14 11:31:05
