 |
 |
 |
 |
 |
 |
||
 |
 |
 |
 |
 |
| 3 | 1/1 | 返回列表 |
| 查看: 1240 | 回復(fù): 2 | ||
| 【懸賞金幣】回答本帖問題，作者孟浩宇12將贈(zèng)送您 30 個(gè)金幣 | ||
孟浩宇12鐵蟲 (小有名氣)
|
[求助]
在VASP中進(jìn)行結(jié)構(gòu)優(yōu)化的時(shí)候，CONTCAR文件一直都是0
|
|
|
我在使用VASP的時(shí)候，，CONTCAR文件一直都是0，實(shí)在是想不到原因，感謝各位老師不吝賜教。以下是我的輸入文件 INCAR ##### initial parameters I/O ##### SYSTEM = NiCoZnP #KPAR = 4 NCORE = 12 # number of compute cores that work on an individual orbital ISTART = 1 # whether or not to read the WAVECAR file. ICHARG = 1 # how VASP constructs the initial charge density. LWAVE = .TRUE. # whether the wavefunctions are written to the WAVECAR file LCHARG = .TRUE. # LCHARG determines whether the charge densities (files CHGCAR and CHG) are written. LVTOT = .FALSE. # whether the total local potential is written to the LOCPOT file LVHAR = .FALSE. # whether the electrostatic potential is written to the LOCPOT file LELF = .FALSE. # whether to create an ELFCAR file or not. # LORBIT = 11 # determines whether the PROCAR or PROOUT files are written. #### Electronic Relaxation #### ENCUT = 400 # cutoff energy for the planewave basis set in eV ISMEAR = 1 # how the partial occupancies are set for each orbital. SIGMA = 0.2 # the width of the smearing in eV. EDIFF = 1E-5 # global break condition for the electronic SC-loop NELMIN = 5 # specifies the minimum number of electronic SCF steps. NELM = 600 # maximum number of electronic SC (selfconsistency) steps GGA = PE # type of generalized-gradient-approximation one wishes to use. LREAL = Auto # whether the projection operators are evaluated in real-space or in reciprocal space. #LDIPOL = .TRUE. #IDIPOL = 3 # add dipole correction ISYM = 0 # determines the way VASP treats symmetry. # ALGO = Fast # electronic minimisation algorithm PREC = Normal # specifies the "precision"-mode # ADDGRID = .TRUE. # whether an additional support grid is used for the evaluation of the augmentation charges AMIX = 0.2 BMIX = 0.0001 AMIX_MAG = 0.8 BMIX_MAG = 0.0001 # MAXMIX = 40 #### Magnetic parameters #### ISPIN = 2 MAGMOM = 18*2.0 30*0.0 18*2.0 20*2.0 # NUPDOWN = 0 # VOSKOWN = 1 #### Geometry opt parameters #### EDIFFG = -0.08 # EDIFFG defines the break condition for the ionic relaxation loop. IBRION = 2 # IBRION determines how the ions are updated and moved. POTIM = 0.2 # POTIM sets the time step (MD) or step width scaling (ionic relaxations). NSW = 300 # maximum number of ionic steps. ISIF = 2 # determines whether the stress tensor is calculated and which principal degrees-of-freedom are allowed to change # NFREE = 2 |
回復(fù)此樓» 猜你喜歡
環(huán)境工程專碩307 一志愿211 四六級(jí)已過 求調(diào)劑
已經(jīng)有5人回復(fù)
-
282求調(diào)劑
已經(jīng)有8人回復(fù)
-
0855機(jī)械工程324求調(diào)劑
已經(jīng)有7人回復(fù)
-
求調(diào)劑
已經(jīng)有4人回復(fù)
-
材料復(fù)試調(diào)劑
已經(jīng)有7人回復(fù)
-
080500材料科學(xué)與工程
已經(jīng)有7人回復(fù)
-
學(xué)碩材料275調(diào)劑
已經(jīng)有9人回復(fù)
-
274求調(diào)劑
已經(jīng)有3人回復(fù)
-
307求調(diào)劑
已經(jīng)有4人回復(fù)
-
085600材料調(diào)劑 總分330
已經(jīng)有3人回復(fù)
fgmsyutong
木蟲 (文壇精英)
- 應(yīng)助: 2 (幼兒園)
- 金幣: 2525
- 散金: 25342
- 紅花: 14
- 帖子: 26051
- 在線: 411.8小時(shí)
- 蟲號(hào): 13981358
- 注冊(cè): 2019-02-07
- 性別: GG
- 專業(yè): 凝聚態(tài)物性 II ：電子結(jié)構(gòu)
2樓2023-08-02 03:39:57
孟浩宇12
鐵蟲 (小有名氣)
- 應(yīng)助: 0 (幼兒園)
- 金幣: 163.1
- 帖子: 79
- 在線: 11.8小時(shí)
- 蟲號(hào): 29200535
- 注冊(cè): 2022-03-17
- 性別: GG
- 專業(yè): 電化學(xué)分析
3樓2023-08-02 17:39:47
相關(guān)版塊跳轉(zhuǎn)
我要訂閱樓主 孟浩宇12 的主題更新
| 3 | 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] 0703化學(xué)求調(diào)劑 +3 | 將未有期 2026-03-04 | 3/150 |
|
|---|---|---|---|---|
|
|
[考研] 0703 東華大學(xué) 理學(xué)化學(xué)均過 a 線，總分 281 求調(diào)劑 +3 | 香香 Lu 2026-03-03 | 5/250 |
|
|
[考研] 0857求調(diào)劑 +4 | CDDD1013 2026-03-04 | 4/200 |
|
|
|
[考研] 本科太原理工采礦工程，求調(diào)劑 +3 | onlx 2026-03-01 | 3/150 |
|
|
|
[考研] 一志愿東北大學(xué)080500，英一數(shù)二343分求調(diào)劑 +3 | Seele_v5 2026-03-04 | 3/150 |
|
|
|
[考研]
材料325求調(diào)劑
 30+5
|
mariusuki 2026-03-02 | 10/500 |
|
|
|
[考研] 085600求調(diào)劑 +4 | LRZZZZZZ 2026-03-02 | 6/300 |
|
|
|
[考研] 環(huán)境調(diào)劑 +8 | chenhanheng 2026-03-02 | 8/400 |
|
|
|
[考研] 290求調(diào)劑 +9 | ErMiao1020 2026-03-02 | 9/450 |
|
|
|
[考研]
材料工程專碩283求調(diào)劑
5+8
|
，��？ 2026-03-02 | 10/500 |
|
|
|
[考研] 化工335求調(diào)劑 +5 | 摸摸貓貓頭 2026-03-02 | 5/250 |
|
|
|
[考研] 288求調(diào)劑 +3 | 少71.8 2026-03-02 | 5/250 |
|
|
|
[考研] 【2026 碩士調(diào)劑】課題組 招收調(diào)劑生 +3 | 考研版棒棒 2026-03-02 | 5/250 |
|
|
|
[考研] 275求調(diào)劑 +7 | 明遠(yuǎn)求學(xué) 2026-03-01 | 7/350 |
|
|
|
[考研] 材料085601調(diào)劑 +5 | 多多子. 2026-03-02 | 5/250 |
|
|
|
[考研] 303求調(diào)劑 +5 | 今夏不夏 2026-03-01 | 5/250 |
|
|
|
[考博] 誠招農(nóng)業(yè)博士 +3 | 心欣向榮 2026-02-28 | 3/150 |
|
|
|
[考研] 材料調(diào)劑 +6 | 愛擦汗的可樂冰 2026-02-28 | 7/350 |
|
|
|
[考研] 299求調(diào)劑 +3 | Y墨明棋妙Y 2026-02-28 | 5/250 |
|
|
|
[論文投稿]
Optics letters投稿被拒求助
30+3
|
luckyry 2026-02-26 | 4/200 |
|