 |
 |
 |
 |
 |
 |
||
 |
 |
 |
 |
 |
| 3 | 1/1 | 返回列表 |
| 查看: 1312 | 回復(fù): 2 | ||
| 【懸賞金幣】回答本帖問(wèn)題，作者大力2010將贈(zèng)送您 10 個(gè)金幣 | ||
[求助]
請(qǐng)教大師，vasp做分子動(dòng)力學(xué)怎樣設(shè)置INCAR，當(dāng)前提示：very serious probelem！
|
||
|
請(qǐng)教大師，vasp做分子動(dòng)力學(xué)怎樣設(shè)置incar，當(dāng)前提示：very serious probelem！ 我想采用從頭算分子動(dòng)力學(xué)（aimd）模擬的熔融淬火和幾何優(yōu)化，采用正則系綜（nvt）下 nose進(jìn)行溫度調(diào)節(jié)。將系統(tǒng)升溫至 8000 k，平衡 1 ps， 時(shí)間步長(zhǎng)為 1 fs，，然后以 1.6×104 k/ps 的冷卻速率將系統(tǒng)溫度從 8000 k 快速冷卻到 1 k，隨后對(duì)系統(tǒng)進(jìn)行基于共軛梯度法的幾何優(yōu)化，令原子位置完全弛豫。截?cái)嗄茉O(shè)置為 500 e v，并對(duì)布里淵區(qū)進(jìn)行收斂計(jì)算。 global parameters istart = 1 (read existing wavefunction; if there) ispin = 1 (non-spin polarised dft) # icharg = 11 (non-self-consistent: gga/lda band structures) lreal = .false. (projection operators: automatic) encut = 550 (cut-off energy for plane wave basis set, in ev) prec = normal (precision level) lwave = .true. (write wavecar or not) lcharg = .true. (write chgcar or not) addgrid= .true. (increase grid; helps gga convergence) # lvtot = .true. (write total electrostatic potential into locpot or not) # lvhar = .true. (write ionic + hartree electrostatic potential into locpot or not) # nelect = (no. of electrons: charged cells; be careful) # lplane = .true. (real space distribution; supercells) # npar = 4 (max is no. nodes; don't set for hybrids) # nwrite = 2 (medium-level output) # kpar = 2 (divides k-grid into separate groups) # ngx = 500 (fft grid mesh density for nice charge/potential plots) # ngy = 500 (fft grid mesh density for nice charge/potential plots) # ngz = 500 (fft grid mesh density for nice charge/potential plots) electronic relaxation ismear = 0 sigma = 0.05 ediff = 1e-06 molecular dynamics ibrion = 0 (activate md) nsw = 1000 (max ionic steps) ediffg = -1e-02 (ionic convergence; ev/a) potim = 3 (timestep in fs) smass = 3 (md algorithm: -3-microcanonical ensemble; 0-canonical ensemble) ! tebeg = 100 (start temperature k) ! teend = 100 (final temperature k) ! mdalgo = 1 (andersen thermostat) ! isym = 0 (switch symmetry off) nwrite = 0 (for long md-runs use nwrite=0 or nwrite=1) |
回復(fù)此樓» 猜你喜歡
085701環(huán)境工程 求調(diào)劑
已經(jīng)有3人回復(fù)
-
264求調(diào)劑
已經(jīng)有7人回復(fù)
-
085600 材料與化工 298
已經(jīng)有8人回復(fù)
-
266求調(diào)劑
已經(jīng)有5人回復(fù)
-
0854總分272
已經(jīng)有6人回復(fù)
-
EST拒稿重投
已經(jīng)有3人回復(fù)
-
歡迎采礦、地質(zhì)、巖土、計(jì)算機(jī)、人工智能等專業(yè)的同學(xué)報(bào)考
已經(jīng)有11人回復(fù)
-
0703化學(xué)學(xué)碩 288分
已經(jīng)有4人回復(fù)
-
接收調(diào)劑
已經(jīng)有23人回復(fù)
-
化學(xué) 0703求調(diào)劑 總分293 一志愿211
已經(jīng)有3人回復(fù)
» 本主題相關(guān)商家推薦: (我也要在這里推廣)
xngandxng
銀蟲 (初入文壇)
- 應(yīng)助: 0 (幼兒園)
- 金幣: 278.3
- 帖子: 11
- 在線: 28.1小時(shí)
- 蟲號(hào): 27868246
- 注冊(cè): 2021-12-02
- 專業(yè): 金屬材料的微觀結(jié)構(gòu)
2樓2022-10-06 17:11:51
武科大盧隊(duì)
新蟲 (小有名氣)
- 應(yīng)助: 0 (幼兒園)
- 金幣: 85.2
- 散金: 150
- 紅花: 1
- 帖子: 174
- 在線: 17.8小時(shí)
- 蟲號(hào): 13911499
- 注冊(cè): 2019-01-26
- 性別: GG
- 專業(yè): 金屬功能材料
3樓2022-11-04 18:53:40
相關(guān)版塊跳轉(zhuǎn)
我要訂閱樓主 大力2010 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] 環(huán)境工程學(xué)碩288求助調(diào)劑 +7 | 多吃億口芝士 2026-03-02 | 7/350 |
|
|---|---|---|---|---|
|
[考研] 306求調(diào)劑 +7 | 張張張張oo 2026-03-03 | 7/350 |
|
|
|
[考研] 0856材料工程，初試313調(diào)劑 +7 | 賣個(gè)關(guān)子吧 2026-03-03 | 7/350 |
|
|
|
[考研] 化工專碩調(diào)劑 +4 | 利好利好. 2026-03-03 | 7/350 |
|
|
|
[考研] 266材料化工求調(diào)劑 +3 | 哇塞王帥 2026-03-03 | 3/150 |
|
|
|
[考研] 085600材料與化工 298 調(diào)劑 +3 | 小西笑嘻嘻 2026-03-03 | 3/150 |
|
|
|
[碩博家園] 2025屆雙非化工碩士畢業(yè)，申博 +4 | 更多的是 2026-02-27 | 5/250 |
|
|
|
[考研] 268求調(diào)劑 +6 | 好運(yùn)連綿不絕 2026-03-02 | 6/300 |
|
|
|
[考研] 環(huán)境工程專碩307求調(diào)劑 +3 | ccc! 2026-03-03 | 3/150 |
|
|
|
[考研] 化學(xué)0703求調(diào)劑 學(xué)碩 理/工科均可 總分279 +3 | 1一11 2026-03-03 | 5/250 |
|
|
|
[考研] 26考研報(bào)考西工大材料308分求調(diào)劑 +4 | weizhong123 2026-03-01 | 5/250 |
|
|
|
[考研] 291求調(diào)劑 +3 | MuoLuo1312 2026-03-02 | 6/300 |
|
|
|
[考研] 化工335求調(diào)劑 +5 | 摸摸貓貓頭 2026-03-02 | 5/250 |
|
|
|
[考研] 清華大學(xué) 材料與化工 353分求調(diào)劑 +5 | awaystay 2026-03-02 | 6/300 |
|
|
|
[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] 求調(diào)劑 +7 | repeatt?t 2026-02-28 | 7/350 |
|
|
|
[考研] 一志愿東北大學(xué)材料專碩328，求調(diào)劑 +3 | shs1083 2026-03-02 | 3/150 |
|
|
|
[考研] 一志愿華南理工大學(xué)材料與化工326分，求調(diào)劑 +3 | wujinrui1 2026-02-28 | 3/150 |
|
|
|
[考研] 0856化工專碩求調(diào)劑 +15 | 董boxing 2026-03-01 | 15/750 |
|
|
|
[考研] 調(diào)劑 +3 | 簡(jiǎn)木ChuFront 2026-02-28 | 3/150 |
|