24小时热门版块排行榜

>论坛更新日志 (3489)
>导师招生 (433)
>文献求助 (359)
>休闲灌水 (287)
>虫友互识 (129)
>考博 (121)
>招聘信息布告栏 (91)
>论文道贺祈福 (87)
>硕博家园 (83)
>论文投稿 (75)
>博后之家 (72)
>公派出国 (67)
>基金申请 (61)
>教师之家 (58)
>考研 (38)
>找工作 (33)

返回列表

identation

金虫 (著名写手)

1ST强帖: 16
应助: 46 (小学生)
贵宾: 2.516
金币: 253.4
散金: 2603
红花: 44
帖子: 1283
在线: 500.5小时
虫号: 842155
注册: 2009-09-06
性别: GG
专业: 凝聚态物性 II ：电子结构

[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