| 查看: 633 | 回复: 2 | ||
[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 |
回复此楼» 猜你喜欢
求调剂院校信息
已经有4人回复
-
085600材料与化工306
已经有4人回复
-
286求调剂
已经有10人回复
-
328求调剂，英语六级551，有科研经历
已经有9人回复
-
一志愿北京化工大学070300 学硕336求调剂
已经有4人回复
-
286分人工智能专业请求调剂愿意跨考！
已经有8人回复
-
资源与环境 调剂申请(333分)
已经有5人回复
-
280求调剂
已经有12人回复
-
269专硕求调剂
已经有5人回复
-
材料学硕301分求调剂
已经有7人回复
2楼2017-03-13 11:28:31
漫天飘雪
版主 (知名作家)
认真做事，踏实做人
- 1ST强帖: 1
- 应助: 362 (硕士)
- 贵宾: 0.108
- 金币: 16867.2
- 散金: 13424
- 红花: 392
- 沙发: 2
- 帖子: 5766
- 在线: 2306.6小时
- 虫号: 914852
- 注册: 2009-11-27
- 性别: GG
- 专业: 材料物理化学
- 管辖: 第一性原理
3楼2017-03-14 11:31:05
