| 查看: 1676 | 回复: 3 | |||
[交流]
About" WARNING: Sub-Space-Matrix is not hermitian in DAV" 已有3人参与
|
|
When doing first-principles calculations using VASP, a WARNING may appear as: WARNING: Sub-Space-Matrix is not hermitian in DAV 30 -1.592123850061094E-003 WARNING: Sub-Space-Matrix is not hermitian in DAV 31 -5.102685704586643E-003 WARNING: Sub-Space-Matrix is not hermitian in DAV 32 1.428807963569373E-003 WARNING: Sub-Space-Matrix is not hermitian in DAV 17 4.581294054245336E-003 In some cases, if you check your POSCAR file, you may findthat, in your POSCAR, the crystal basis appears as below: 5.5934434381626152 0.0000033995877455 -0.0000027427812035 0.0000033959563804 5.5891744011633593 -0.0000009349116204 -0.0000033829316228 -0.0000011549104031 6.8930525470221893 A possible solution to this warning is: you open your POSCAR using VESTA code, then export the files in the format of vasp. Then you will find that your crystal basis now changes to: 5.5934433937 0.0000000000 0.0000000000 0.0000066982 5.5891742706 0.0000000000 -0.0000064251 -0.0000027536 6.8930525780 using this new POSCAR, you do the VASP calculation again, the WARNING may vanish. Good luck, and thanks a lot! |
回复此楼» 猜你喜欢
298求调剂
已经有3人回复
-
336求调剂
已经有4人回复
-
296求调剂
已经有3人回复
-
266求调剂
已经有3人回复
-
【考研调剂】化学专业 281分，一志愿四川大学，诚心求调剂
已经有10人回复
-
初试 317
已经有4人回复
-
化学调剂
已经有3人回复
-
286求调剂
已经有7人回复
-
0703化学调剂
已经有3人回复
-
一志愿重庆大学085700资源与环境总分308求调剂
已经有7人回复
jlmxtyy
木虫 (正式写手)
- 应助: 0 (幼儿园)
- 金币: 2273.5
- 散金: 1029
- 红花: 2
- 帖子: 382
- 在线: 103小时
- 虫号: 246059
- 注册: 2006-04-29
- 性别: GG
- 专业: 凝聚态物性 II ：电子结构
2楼2016-06-13 16:31:46
3楼2016-06-13 20:27:39
4楼2017-03-22 23:10:16
