 |
 |
 |
| 24小時熱門版塊排行榜 |
 |
 |
 |
||
 |
 |
 |
 |
 |
| 2 | 1/1 | 返回列表 |
| 查看: 651 | 回復(fù): 1 | |||
[交流]
【求助】Siesta 原子弛豫很慢 已有1人參與
|
|
做練習(xí)，聯(lián)系Ni 7層 slab的 原子弛豫；放開表面前三層Z方向的坐標(biāo)；用了16個進程，花了9個小時。請大家?guī)兔δ莻�參數(shù)有問題，input文件如下，謝謝了： SystemName NiSurface_LDA # Descriptive name of the system SystemLabel NiSurface # Short name for naming files NumberOfSpecies 1 NumberOfAtoms 28 # ------------------------------------------------------------------------------ # Output options WriteForces True WriteCoorXmol True WriteMullikenPop 1 WriteCoorStep True #------------------------------------------------------------------------------- # Species and atoms %block ChemicalSpeciesLabel 1 28 Ni %endblock ChemicalSpeciesLabel # Basis User.Basis True #------------------------------------------------------------------------------- #Structure & K-Sample LatticeConstant 1.00000 Ang %block LatticeVectors 4.25386 0.000 0.000 0.000 4.91194 0.000 0.000 0.000 52.0317 %endblock LatticeVectors %block kgrid_Monkhorst_Pack 11 0 0 0.0 0 11 0 0.0 0 0 1 0.0 %endblock kgrid_Monkhorst_Pack #---------------------------------------------------------------------------------- # SCF options MaxSCFIterations 200 # Maximum number of SCF iter DM.MixingWeight 0.01 # New DM amount for next SCF cycle #DM.Tolerance 1.d-4 # Tolerance in maximum difference # between input and output DM DM.UseSaveDM true # to use continuation files DM.NumberPulay 6 SolutionMethod diagon # OrderN or Diagon Diag.ParallelOverK True ElectronicTemperature 25 meV # Temp. for Fermi smearing #xc function& spin xc.functional LDA # Exchange-correlation functional xc.authors CA # Exchange-correlation version SpinPolarized true # Logical parameters are: yes or no MeshCutoff 200. Ry # Mesh cutoff. real space mesh #----------------------------------------------------------------------------------- # MD options MD.TypeOfRun cg # Type of dynamics: MD.NumCGsteps 60 # Number of CG steps for # coordinate optimization #MD.MaxCGDispl 0.1 Ang # Maximum atomic displacement # in one CG step (Bohr) MD.MaxForceTol 0.04 eV/Ang # Tolerance in the maximum # atomic force (Ry/Bohr) #------------------------------------------------------------------------------------ # Atomic coordinates AtomicCoordinatesFormat Ang #Fractional AtomicCoordinatesAndAtomicSpecies < InputNiSurface.xyz #Relaxation %block GeometryConstraints position 1,2,3,6,8,9,11,12,15,16,17,20,22,23,25,26 position 4,5,7,10,13,14,18,19,21,24,27,28 1.0 0.0 0.0 position 4,5,7,10,13,14,18,19,21,24,27,28 0.0 1.0 0.0 %endblock GeometryConstraints |
回復(fù)此樓» 猜你喜歡
284求調(diào)劑
已經(jīng)有10人回復(fù)
-
一志愿山東大學(xué)藥學(xué)學(xué)碩求調(diào)劑
已經(jīng)有4人回復(fù)
-
07化學(xué)280分求調(diào)劑
已經(jīng)有4人回復(fù)
-
298-一志愿中國農(nóng)業(yè)大學(xué)-求調(diào)劑
已經(jīng)有12人回復(fù)
-
求材料，環(huán)境專業(yè)調(diào)劑
已經(jīng)有3人回復(fù)
-
335求調(diào)劑
已經(jīng)有5人回復(fù)
-
求調(diào)劑
已經(jīng)有7人回復(fù)
-
一志愿吉大化學(xué)322求調(diào)劑
已經(jīng)有4人回復(fù)
-
環(huán)境學(xué)碩288求調(diào)劑
已經(jīng)有8人回復(fù)
-
341求調(diào)劑(一志愿湖南大學(xué)070300)
已經(jīng)有6人回復(fù)
2樓2010-07-24 00:56:14
相關(guān)版塊跳轉(zhuǎn)
我要訂閱樓主 lionz 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] 求材料，環(huán)境專業(yè)調(diào)劑 +3 | 18567500178 2026-03-18 | 3/150 |
|
|---|---|---|---|---|
|
|
[考研] 299求調(diào)劑 +5 | 某某某某位 2026-03-21 | 5/250 |
|
|
[考研] 材料292調(diào)劑 +4 | 橘頌思美人 2026-03-23 | 4/200 |
|
|
|
[考研]
 0854 考研調(diào)劑 招生了！AI 方向
+4
|
pk3725069 2026-03-19 | 16/800 |
|
|
|
[考研] 材料/農(nóng)業(yè)專業(yè)，07/08開頭均可，過線就行 +3 | 呵唔哦豁 2026-03-23 | 4/200 |
|
|
|
[考研] 一志愿211 初試270分 求調(diào)劑 +4 | 谷雨上岸 2026-03-23 | 5/250 |
|
|
|
[考研] 一志愿陜師大生物學(xué)071000，298分，求調(diào)劑 +3 | SYA！ 2026-03-23 | 3/150 |
|
|
|
[考研] 上海電力大學(xué)材料防護與新材料重點實驗室招收調(diào)劑研究生（材料、化學(xué)、電化學(xué)，環(huán)境） +3 | 我愛學(xué)電池 2026-03-23 | 3/150 |
|
|
|
[考研] 276求調(diào)劑。有半年電池和半年高分子實習(xí)經(jīng)歷 +8 | 材料學(xué)257求調(diào)劑 2026-03-23 | 9/450 |
|
|
|
[考研] 289求調(diào)劑 +7 | 懷瑾握瑜l 2026-03-20 | 7/350 |
|
|
|
[考研] 285求調(diào)劑 +6 | ytter 2026-03-22 | 6/300 |
|
|
|
[考研] 0703化學(xué)297求調(diào)劑 +3 | Daisy☆ 2026-03-20 | 3/150 |
|
|
|
[考研] 279求調(diào)劑 +5 | 紅衣隱官 2026-03-21 | 5/250 |
|
|
|
[考研] 324分 085600材料化工求調(diào)劑 +4 | llllkkkhh 2026-03-18 | 4/200 |
|
|
|
[考研] 一志愿華南師大 070300（化學(xué)）304分求調(diào)劑 +3 | 0703武芊慧雪304 2026-03-18 | 3/150 |
|
|
|
[考研] 329求調(diào)劑 +9 | 想上學(xué)吖吖 2026-03-19 | 9/450 |
|
|
|
[考研] 290求調(diào)劑 +7 | ^O^乜 2026-03-19 | 7/350 |
|
|
|
[考研] 求調(diào)劑 +3 | @taotao 2026-03-20 | 3/150 |
|
|
|
[考研] 288求調(diào)劑，一志愿華南理工大學(xué)071005 +5 | ioodiiij 2026-03-17 | 5/250 |
|
|
|
[考研] 085600材料與化工求調(diào)劑 +6 | 緒幸與子 2026-03-17 | 6/300 |
|