 |
 |
 |
 |
 |
 |
||
 |
 |
 |
 |
 |
| 5 | 1/1 | 返回列表 |
| 查看: 1678 | 回復(fù): 3 | |||
| 當(dāng)前只顯示滿足指定條件的回帖，點(diǎn)擊這里查看本話題的所有回帖 | |||
identation金蟲 (著名寫手)
|
[交流]
About" WARNING: Sub-Space-Matrix is not hermitian in DAV" 已有3人參與
|
||
|
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! |
回復(fù)此樓» 猜你喜歡
085600，材料與化工321分求調(diào)劑
已經(jīng)有5人回復(fù)
-
求化學(xué)調(diào)劑
已經(jīng)有3人回復(fù)
-
調(diào)劑求院校招收
已經(jīng)有3人回復(fù)
-
材料與化工（0856）304求B區(qū)調(diào)劑
已經(jīng)有8人回復(fù)
-
320分，材料與化工專業(yè)，求調(diào)劑
已經(jīng)有11人回復(fù)
-
0856求調(diào)劑
已經(jīng)有10人回復(fù)
-
266分，求材料冶金能源化工等調(diào)劑
已經(jīng)有9人回復(fù)
-
085600 286分 材料求調(diào)劑
已經(jīng)有8人回復(fù)
-
085701環(huán)境工程，267求調(diào)劑
已經(jīng)有16人回復(fù)
-
286求調(diào)劑
已經(jīng)有12人回復(fù)
劉世強(qiáng)0829
銀蟲 (小有名氣)
- 應(yīng)助: 2 (幼兒園)
- 金幣: 222.9
- 散金: 41
- 紅花: 1
- 帖子: 176
- 在線: 309.1小時(shí)
- 蟲號(hào): 3774580
- 注冊(cè): 2015-03-30
- 專業(yè): 理論和計(jì)算化學(xué)
3樓2016-06-13 20:27:39
jlmxtyy
木蟲 (正式寫手)
- 應(yīng)助: 0 (幼兒園)
- 金幣: 2273.5
- 散金: 1029
- 紅花: 2
- 帖子: 382
- 在線: 103小時(shí)
- 蟲號(hào): 246059
- 注冊(cè): 2006-04-29
- 性別: GG
- 專業(yè): 凝聚態(tài)物性 II ：電子結(jié)構(gòu)
2樓2016-06-13 16:31:46
4樓2017-03-22 23:10:16
| 最具人氣熱帖推薦 [查看全部] | 作者 | 回/看 | 最后發(fā)表 | |
|---|---|---|---|---|
|
[考研] 0856求調(diào)劑 +9 | zhn03 2026-03-25 | 10/500 |
|
|---|---|---|---|---|
|
[考研] 286求調(diào)劑 +12 | PolarBear11 2026-03-26 | 12/600 |
|
|
|
[考研] 321求調(diào)劑 +6 | 璞玉~~ 2026-03-25 | 6/300 |
|
|
|
[考研] 壓國(guó)家一區(qū)線，求導(dǎo)師收留，有恩必謝！ +4 | 迷人的哈哈 2026-03-28 | 4/200 |
|
|
|
[考研] 291求調(diào)劑 +6 | HanBeiNingZC 2026-03-24 | 6/300 |
|
|
|
[考研] 求調(diào)劑推薦 材料 304 +15 | 荷包蛋hyj 2026-03-26 | 15/750 |
|
|
|
[考研] 0703化學(xué)求調(diào)劑，各位老師看看我�。。� +5 | 祁祺祺 2026-03-25 | 5/250 |
|
|
|
[考研] 285求調(diào)劑 +4 | AZMK 2026-03-27 | 7/350 |
|
|
|
[考研] 食品工程專碩一志愿中海洋309求調(diào)劑 +3 | 小張zxy張 2026-03-26 | 5/250 |
|
|
|
[考研] 考研調(diào)劑 +4 | Sanmu-124 2026-03-26 | 4/200 |
|
|
|
[考研] 272求調(diào)劑 +7 | 腳滑的守法公民 2026-03-27 | 7/350 |
|
|
|
[考研] 287求調(diào)劑 +10 | land xuxu 2026-03-26 | 10/500 |
|
|
|
[考研] 0856調(diào)劑 +5 | 求求讓我有書讀?/a> 2026-03-26 | 6/300 |
|
|
|
[考研] 復(fù)試調(diào)劑，一志愿南農(nóng)083200食品科學(xué)與工程 +5 | XQTJZ 2026-03-26 | 5/250 |
|
|
|
[考研] 348求調(diào)劑 +4 | 小懶蟲不懶了 2026-03-27 | 5/250 |
|
|
|
[考研] 271求調(diào)劑 +6 | 生如夏花… 2026-03-22 | 6/300 |
|
|
|
[考研] 302求調(diào)劑 +4 | 錦衣衛(wèi)藤椒 2026-03-25 | 4/200 |
|
|
|
[考研] 求調(diào)劑 +6 | 研研，接電話 2026-03-24 | 7/350 |
|
|
|
[考研] 284求調(diào)劑 +3 | yanzhixue111 2026-03-23 | 6/300 |
|
|
|
[考研] 求調(diào)劑院校信息 +6 | CX 330 2026-03-21 | 6/300 |
|