 |
 |
 |
 |
 |
 |
||
 |
 |
 |
 |
 |
| 2 | 1/1 | 返回列表 |
| 查看: 620 | 回復(fù): 1 | ||
| 【懸賞金幣】回答本帖問(wèn)題，作者fxoc8093將贈(zèng)送您 300 個(gè)金幣 | ||
fxoc8093金蟲(chóng) (小有名氣)
|
[求助]
構(gòu)建空位缺陷
|
|
|
求助o(╥﹏╥)o，如何構(gòu)建Li3ScCl6、Li3InCl6、Li3BrEr6的空位缺陷。構(gòu)建2*2*2的超晶胞在POSCAR中直接刪除原子，再用vasp進(jìn)行優(yōu)化么？這樣原子數(shù)是不是太多了？新人求教，另外求助大佬INCAR這樣寫(xiě)可以么： SYSTEM = Graphene Surface Startparameter for this Run: NWRITE = 1; LPETIM=F write-flag & time ISTART = 0 job : 0-new 1-cont 2-samecu LWAVE = .FALSE. LCHARG = .FALSE. Electronic Relaxation 1 # NELM = 2000 NELMIN = 5 EDIFFG = .1E-3 EDIFF = .1E-4 PREC = Accurate Ionic Relaxation NSW = 1000 for static cal/. NBLOCK = 1 ; KBLOCK = 5 inner block; outer block IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG POTIM = 0.5 LCORR = T Harris-correction to forces ENCUT = 400 ISIF = 2 EDIFFG=-0.001 DOS related values: # ENAUG = 400.0 ISMEAR = 0 SIGMA = 0.05 # ISPIN = 2 LDOS # RWIGS = 1.30 1.345 # NPAR = 1 # LORBIT = 1 # work function # LVTOT = .TURE. # LDIPOL = .TURE. # IDIPOL = 3 Electronic Relaxation 2 ALGO = FAST IALGO = 48 algorithm LDIAG = T sub-space diagonalisation LREAL = A ROPT = -2E-4 -2E-4 -2E-4 # AMIX = 0.3 # BMIX = 0.0001 # AMIX_MAG = 0.8 # BMIX_MAG = 0.0001 # MAXMIX = 40 # NGX = 60 # NGY = 60 # NGZ = 60 感謝各位師哥師姐 |
回復(fù)此樓» 猜你喜歡
085600材料與化工 292分 求調(diào)劑
已經(jīng)有3人回復(fù)
-
接受26屆調(diào)劑生
已經(jīng)有8人回復(fù)
-
273求調(diào)劑
已經(jīng)有7人回復(fù)
-
A區(qū)一本交叉課題組，低分調(diào)劑，招收機(jī)械電子信息通信等交叉方向
已經(jīng)有45人回復(fù)
-
334求調(diào)劑
已經(jīng)有3人回復(fù)
-
求調(diào)劑推薦
已經(jīng)有3人回復(fù)
-
求調(diào)劑
已經(jīng)有4人回復(fù)
-
一志愿211，0860總分286食品工程專業(yè)求調(diào)劑
已經(jīng)有6人回復(fù)
-
招調(diào)劑
已經(jīng)有14人回復(fù)
-
誠(chéng)求調(diào)劑，323分 有專利/科研/實(shí)習(xí)經(jīng)歷
已經(jīng)有6人回復(fù)
fxoc8093
金蟲(chóng) (小有名氣)
- 應(yīng)助: 0 (幼兒園)
- 金幣: 485.8
- 散金: 14
- 帖子: 182
- 在線: 5小時(shí)
- 蟲(chóng)號(hào): 23106507
- 注冊(cè): 2020-07-12
2樓2021-04-25 12:35:25
相關(guān)版塊跳轉(zhuǎn)
我要訂閱樓主 fxoc8093 的主題更新
| 2 | 1/1 | 返回列表 |
| 最具人氣熱帖推薦 [查看全部] | 作者 | 回/看 | 最后發(fā)表 | |
|---|---|---|---|---|
|
[考研] 334求調(diào)劑 +3 | Trying] 2026-03-06 | 3/150 |
|
|---|---|---|---|---|
|
[考研] 求調(diào)劑推薦 +3 | 微辣不吃 2026-03-06 | 3/150 |
|
|
|
[考研] 334求調(diào)劑 +6 | Trying] 2026-03-05 | 8/400 |
|
|
|
[考研] 【求調(diào)劑】293分環(huán)境工程求調(diào)劑材料/化工，服從調(diào)劑，抗壓能力強(qiáng)！ +8 | xiiiia 2026-03-04 | 8/400 |
|
|
|
[考研] 313求調(diào)劑 +3 | 水流年lc 2026-02-28 | 4/200 |
|
|
|
[考研]
 一志愿中南大學(xué)理學(xué)化學(xué)
+6
|
15779376950 2026-03-01 | 8/400 |
|
|
|
[考研] 293求調(diào)劑 +4 | 是樂(lè)渝哇 2026-03-03 | 4/200 |
|
|
|
[考研] 085700資環(huán)求調(diào)劑，初始279，六級(jí)已過(guò)，英語(yǔ)能力強(qiáng) +3 | 085700資環(huán)調(diào)劑 2026-03-03 | 4/200 |
|
|
|
[考研] 材料工程求調(diào)劑 +3 | 1431251 2026-03-03 | 3/150 |
|
|
|
[考研] 0857調(diào)劑 +6 | 一ll半 2026-02-28 | 8/400 |
|
|
|
[考研] 化工335求調(diào)劑 +5 | 摸摸貓貓頭 2026-03-02 | 5/250 |
|
|
|
[考研] 化工京區(qū)271求調(diào)劑 +7 | 11ing 2026-03-02 | 7/350 |
|
|
|
[考研] 298求調(diào)劑 +7 | axyz3 2026-02-28 | 8/400 |
|
|
|
[考研] 0856材料調(diào)劑 +5 | 沿岸有貝殼OUC 2026-03-02 | 5/250 |
|
|
|
[考研] 272求調(diào)劑 +9 | 材紫有化 2026-02-28 | 9/450 |
|
|
|
[考研] 0856化工專碩求調(diào)劑 +15 | 董boxing 2026-03-01 | 15/750 |
|
|
|
[考研] 291 求調(diào)劑 +3 | 化工2026屆畢業(yè)?/a> 2026-03-02 | 3/150 |
|
|
|
[考研] 299求調(diào)劑 +3 | Y墨明棋妙Y 2026-02-28 | 5/250 |
|
|
|
[考研] 307求調(diào)劑 +4 | 73372112 2026-02-28 | 6/300 |
|
|
|
[考研] 304求調(diào)劑 +3 | 52hz~~ 2026-02-28 | 5/250 |
|