 |
 |
 |
 |
 |
 |
||
 |
 |
 |
 |
 |
| 查看: 3875 | 回復(fù): 20 | ||||||||
[交流]
【求助】castep收斂性測試問題 已有8人參與
|
|
查看ms幫助文檔的時候，對收斂性測試其有如下陳述： The only parameter that must be known in order for this correction term to be evaluated is dEtot/d lnEcut, where Etot is the total energy of the system and Ecut is the cutoff energy. CASTEP can calculate this term automatically or you can input this parameter manually. 最后一句話提到castep能自動計算該項，請問這一項計算結(jié)果在哪查？ 先謝過啦 |
回復(fù)此樓» 收錄本帖的淘帖專輯推薦
 第一原理資料匯編 | 晶體模型計算分析 | 模擬知識匯總 | 第一性原理 |
| Materials-studio |
» 猜你喜歡
293求調(diào)劑
已經(jīng)有14人回復(fù)
-
0703化學(xué)336分求調(diào)劑
已經(jīng)有6人回復(fù)
-
304求調(diào)劑
已經(jīng)有9人回復(fù)
-
281求調(diào)劑（0805）
已經(jīng)有8人回復(fù)
-
環(huán)境領(lǐng)域全國重點實驗室招收博士1-2名
已經(jīng)有3人回復(fù)
-
材料專碩306英一數(shù)二
已經(jīng)有10人回復(fù)
-
301求調(diào)劑
已經(jīng)有6人回復(fù)
-
一志愿天津大學(xué)化學(xué)工藝專業(yè)（081702）315分求調(diào)劑
已經(jīng)有7人回復(fù)
-
302求調(diào)劑
已經(jīng)有6人回復(fù)
-
26博士申請
已經(jīng)有3人回復(fù)
» 本主題相關(guān)價值貼推薦，對您同樣有幫助:
- 難道每次計算前都咬進行收斂性測試嗎？
已經(jīng)有14人回復(fù)
- CASTEP Geometry Optimization
已經(jīng)有24人回復(fù)
- 【求助成功】castep 收斂性測試
已經(jīng)有22人回復(fù)
- 【已解決】【求助】為何PWscf不能得到類似于CASTEP那樣的收斂測試曲線呢？
已經(jīng)有14人回復(fù)
- 【求助】castep做幾何優(yōu)化時其參數(shù)如何設(shè)置？
已經(jīng)有19人回復(fù)
- 【求助】收斂性測試的問題
已經(jīng)有40人回復(fù)
- 【求助】castep計算半導(dǎo)體摻雜后費米能級進入導(dǎo)帶
已經(jīng)有10人回復(fù)
- 【求助】VASP計算電子態(tài)密度
已經(jīng)有34人回復(fù)
- 【求助】Castep中結(jié)構(gòu)優(yōu)化的問題
已經(jīng)有11人回復(fù)
- 【討論】關(guān)于針對CASTEP收斂問題的參數(shù)調(diào)試總結(jié)。
已經(jīng)有79人回復(fù)
- 【求助】castep幾何優(yōu)化收斂的問題
已經(jīng)有11人回復(fù)
- 【求助】castep收斂的時間問題
已經(jīng)有13人回復(fù)
- 【求助】CASTEP收斂性測試求助
已經(jīng)有14人回復(fù)
- 【求助】castep中的參數(shù)對計算結(jié)果有什么影響
已經(jīng)有11人回復(fù)
gongjijun
木蟲 (正式寫手)
- 應(yīng)助: 11 (小學(xué)生)
- 金幣: 4161.8
- 散金: 48
- 紅花: 5
- 帖子: 507
- 在線: 846小時
- 蟲號: 935467
- 注冊: 2009-12-30
- 專業(yè): 凝聚態(tài)物性 II ：電子結(jié)構(gòu)
2樓2010-07-01 12:55:17
3樓2010-07-02 09:55:32
4樓2010-07-02 09:57:17
fanny0007
金蟲 (小有名氣)
- 應(yīng)助: 0 (幼兒園)
- 金幣: 972.6
- 散金: 12
- 帖子: 220
- 在線: 120.5小時
- 蟲號: 533141
- 注冊: 2008-03-26
- 性別: MM
- 專業(yè): 電路與系統(tǒng)
5樓2010-07-02 09:58:40
gongjijun
木蟲 (正式寫手)
- 應(yīng)助: 11 (小學(xué)生)
- 金幣: 4161.8
- 散金: 48
- 紅花: 5
- 帖子: 507
- 在線: 846小時
- 蟲號: 935467
- 注冊: 2009-12-30
- 專業(yè): 凝聚態(tài)物性 II ：電子結(jié)構(gòu)
6樓2010-07-02 10:31:51
7樓2010-07-02 10:50:18
gongjijun
木蟲 (正式寫手)
- 應(yīng)助: 11 (小學(xué)生)
- 金幣: 4161.8
- 散金: 48
- 紅花: 5
- 帖子: 507
- 在線: 846小時
- 蟲號: 935467
- 注冊: 2009-12-30
- 專業(yè): 凝聚態(tài)物性 II ：電子結(jié)構(gòu)
★ ★
carlaty(金幣+20):十分感謝，追加20個金幣以表心意 2010-07-02 11:24:59
gavinliu7390(金幣+2):謝謝交流！ 2010-07-02 11:26:16
franch: 回帖置頂 2012-03-26 17:16:11
carlaty(金幣+20):十分感謝，追加20個金幣以表心意 2010-07-02 11:24:59
gavinliu7390(金幣+2):謝謝交流！ 2010-07-02 11:26:16
franch: 回帖置頂 2012-03-26 17:16:11
|
看下面，我把測試改成了九步走，比三步走更好看點。中間有步驟省略了。 0.00000 0.00000 +---------------- MEMORY AND SCRATCH DISK ESTIMATES PER NODE -----------------+ | Memory Disk | | Model and support data 15.4 MB 1.1 MB | | Electronic energy minimisation requirements 0.5 MB 0.3 MB | | ----------------------------- | | Approx. total storage required per node 16.0 MB 1.4 MB | | | | Requirements will fluctuate during execution and may exceed these estimates | +-----------------------------------------------------------------------------+ Calculating finite basis set correction with 9 cut-off energies. Calculating total energy with cut-off of 200.000eV. ------------------------------------------------------------------------ <-- SCF SCF loop Energy Fermi Energy gain Timer <-- SCF energy per atom (sec) <-- SCF ------------------------------------------------------------------------ <-- SCF Initial -3.07170523E+002 3.25956370E+001 2.20 <-- SCF 1 -8.49527856E+002 -7.43184326E+000 5.42357333E+002 2.49 <-- SCF 2 -8.57940741E+002 -8.29247555E+000 8.41288542E+000 2.74 <-- SCF 3 -8.58117902E+002 -8.31780439E+000 1.77160512E-001 2.95 <-- SCF 4 -8.57631481E+002 -1.07793770E+001 -4.86420644E-001 3.26 <-- SCF 5 -8.57469860E+002 -9.83463613E+000 -1.61620409E-001 3.57 <-- SCF 6 -8.57467551E+002 -9.90059122E+000 -2.30898949E-003 3.87 <-- SCF 7 -8.57464933E+002 -9.78596737E+000 -2.61839184E-003 4.17 <-- SCF 8 -8.57464773E+002 -9.81369134E+000 -1.60263953E-004 4.47 <-- SCF 9 -8.57464768E+002 -9.81706461E+000 -4.90571523E-006 4.67 <-- SCF 10 -8.57464764E+002 -9.82083636E+000 -3.54776991E-006 4.89 <-- SCF 11 -8.57464765E+002 -9.82015533E+000 1.27376553E-007 5.11 <-- SCF ------------------------------------------------------------------------ <-- SCF Final energy, E = -857.4433224441 eV Final free energy (E-TS) = -857.4647645076 eV (energies not corrected for finite basis set) NB est. 0K energy (E-0.5TS) = -857.4540434759 eV Calculating total energy with cut-off of 205.000eV. ------------------------------------------------------------------------ <-- SCF SCF loop Energy Fermi Energy gain Timer <-- SCF energy per atom (sec) <-- SCF ------------------------------------------------------------------------ <-- SCF Initial -8.57464432E+002 -9.82075585E+000 5.33 <-- SCF 1 -8.58942171E+002 -9.99653292E+000 1.47773912E+000 5.53 <-- SCF 2 -8.58954120E+002 -9.99890596E+000 1.19485237E-002 5.80 <-- SCF 3 -8.58953500E+002 -9.51439735E+000 -6.19523684E-004 6.10 <-- SCF 4 -8.58935522E+002 -9.85707485E+000 -1.79782142E-002 6.40 <-- SCF 5 -8.58933712E+002 -9.80681747E+000 -1.81052872E-003 6.70 <-- SCF 6 -8.58933786E+002 -9.80301217E+000 7.40725410E-005 6.91 <-- SCF 7 -8.58933783E+002 -9.80686032E+000 -2.37219392E-006 7.13 <-- SCF 8 -8.58933783E+002 -9.80610478E+000 -7.16792642E-007 7.35 <-- SCF ------------------------------------------------------------------------ <-- SCF Final energy, E = -858.9244304167 eV Final free energy (E-TS) = -858.9337826323 eV (energies not corrected for finite basis set) NB est. 0K energy (E-0.5TS) = -858.9291065245 eV Calculating total energy with cut-off of 210.000eV. ------------------------------------------------------------------------ <-- SCF SCF loop Energy Fermi Energy gain Timer <-- SCF energy per atom (sec) <-- SCF ------------------------------------------------------------------------ <-- SCF Initial -8.58934529E+002 -9.80758472E+000 7.59 <-- SCF 1 -8.60008811E+002 -1.00423903E+001 1.07428227E+000 7.78 <-- SCF 2 -8.60016310E+002 -1.00428506E+001 7.49936771E-003 8.06 <-- SCF 3 -8.60010134E+002 -9.62353478E+000 -6.17609717E-003 8.36 <-- SCF 4 -8.60004345E+002 -9.91967268E+000 -5.78893350E-003 8.66 <-- SCF 5 -8.60001749E+002 -9.82792323E+000 -2.59652186E-003 8.96 <-- SCF 6 -8.60001787E+002 -9.83460072E+000 3.80898267E-005 9.24 <-- SCF 7 -8.60001784E+002 -9.83116936E+000 -3.28152156E-006 9.42 <-- SCF 8 -8.60001783E+002 -9.83133816E+000 -4.52992179E-007 9.63 <-- SCF ------------------------------------------------------------------------ <-- SCF Final energy, E = -859.9936543751 eV Final free energy (E-TS) = -860.0017830920 eV (energies not corrected for finite basis set) NB est. 0K energy (E-0.5TS) = -859.9977187335 eV Calculating total energy with cut-off of 215.000eV. ------------------------------------------------------------------------ <-- SCF SCF loop Energy Fermi Energy gain Timer <-- SCF energy per atom (sec) <-- SCF ------------------------------------------------------------------------ <-- SCF Initial -8.60003597E+002 -9.83119667E+000 10.14 <-- SCF 1 -8.60749334E+002 -9.95938744E+000 7.45737327E-001 10.63 <-- SCF 2 -8.60754333E+002 -9.95942120E+000 4.99880438E-003 11.47 <-- SCF 3 -8.60753090E+002 -9.73747586E+000 -1.24314424E-003 12.39 <-- SCF 4 -8.60757014E+002 -1.00048195E+001 3.92417161E-003 13.27 <-- SCF 5 -8.60749959E+002 -9.85398066E+000 -7.05533483E-003 14.09 <-- SCF 6 -8.60750155E+002 -9.86768033E+000 1.95926753E-004 14.86 <-- SCF 7 -8.60750147E+002 -9.86199704E+000 -7.82980885E-006 15.46 <-- SCF 8 -8.60750147E+002 -9.86221004E+000 3.45047829E-008 16.06 <-- SCF ------------------------------------------------------------------------ <-- SCF Final energy, E = -860.7392441661 eV Final free energy (E-TS) = -860.7501470593 eV (energies not corrected for finite basis set) NB est. 0K energy (E-0.5TS) = -860.7446956127 eV Calculating total energy with cut-off of 220.000eV. ------------------------------------------------------------------------ <-- SCF . . . . Final energy, E = -863.0492643017 eV Final free energy (E-TS) = -863.0635159963 eV (energies not corrected for finite basis set) NB est. 0K energy (E-0.5TS) = -863.0563901490 eV Calculating total energy with cut-off of 240.000eV. ------------------------------------------------------------------------ <-- SCF SCF loop Energy Fermi Energy gain Timer <-- SCF energy per atom (sec) <-- SCF ------------------------------------------------------------------------ <-- SCF Initial -8.63067779E+002 -9.79659805E+000 30.71 <-- SCF 1 -8.63338558E+002 -9.84424156E+000 2.70779591E-001 31.03 <-- SCF 2 -8.63339808E+002 -9.84444594E+000 1.25031551E-003 31.48 <-- SCF 3 -8.63339614E+002 -9.72849119E+000 -1.94767268E-004 32.00 <-- SCF 4 -8.63343264E+002 -9.91332530E+000 3.64982933E-003 32.47 <-- SCF 5 -8.63338761E+002 -9.78452358E+000 -4.50274257E-003 32.95 <-- SCF 6 -8.63338815E+002 -9.79725940E+000 5.46300398E-005 33.40 <-- SCF 7 -8.63338809E+002 -9.79225127E+000 -6.61629972E-006 33.81 <-- SCF 8 -8.63338805E+002 -9.79134107E+000 -3.38042967E-006 34.19 <-- SCF ------------------------------------------------------------------------ <-- SCF Final energy, E = -863.3235868454 eV Final free energy (E-TS) = -863.3388053914 eV  (energies not corrected for finite basis set) NB est. 0K energy (E-0.5TS) = -863.3311961184 eV For future reference: finite basis dEtot/dlog(Ecut) = -31.408713eV Total energy corrected for finite basis set = -863.391946 eV +---------------- MEMORY AND SCRATCH DISK ESTIMATES PER NODE -----------------+ | Memory Disk | | Model and support data 15.4 MB 1.1 MB | | Geometry minimisation requirements 0.9 MB 0.3 MB | | ----------------------------- | | Approx. total storage required per node 16.4 MB 1.4 MB | | | | Requirements will fluctuate during execution and may exceed these estimates |  圖是我自己做的哦。 +-----------------------------------------------------------------------------+ [ Last edited by gongjijun on 2010-7-2 at 11:21 ] |
8樓2010-07-02 11:02:04
9樓2010-07-02 11:26:05
gongjijun
木蟲 (正式寫手)
- 應(yīng)助: 11 (小學(xué)生)
- 金幣: 4161.8
- 散金: 48
- 紅花: 5
- 帖子: 507
- 在線: 846小時
- 蟲號: 935467
- 注冊: 2009-12-30
- 專業(yè): 凝聚態(tài)物性 II ：電子結(jié)構(gòu)
10樓2010-07-02 11:29:17
相關(guān)版塊跳轉(zhuǎn)
我要訂閱樓主 carlaty 的主題更新
| 最具人氣熱帖推薦 [查看全部] | 作者 | 回/看 | 最后發(fā)表 | |
|---|---|---|---|---|
|
[考研] 材料，紡織，生物（0856、0710），化學(xué)招生啦 +3 | Eember. 2026-03-17 | 7/350 |
|
|---|---|---|---|---|
|
|
[考研] 328求調(diào)劑，英語六級551，有科研經(jīng)歷 +3 | 生物工程調(diào)劑 2026-03-16 | 8/400 |
|
|
[考研] 308求調(diào)劑 +4 | 是Lupa啊 2026-03-16 | 4/200 |
|
|
|
[考研] 本人考085602 化學(xué)工程 專碩 +16 | 不知道叫什么！ 2026-03-15 | 18/900 |
|
|
|
[考研] 274求調(diào)劑0856材料化工 +13 | z2839474511 2026-03-11 | 14/700 |
|
|
|
[考研] 085600材料與化工 +4 | 安全上岸！ 2026-03-16 | 4/200 |
|
|
|
[考研] 考研調(diào)劑 +3 | 淇ya_~ 2026-03-17 | 5/250 |
|
|
|
[考研] 一志愿985，本科211，0817化學(xué)工程與技術(shù)319求調(diào)劑 +5 | Liwangman 2026-03-15 | 5/250 |
|
|
|
[考研] 一志愿華中師范071000，325求調(diào)劑 +6 | RuitingC 2026-03-12 | 6/300 |
|
|
|
[考研] 070303 總分349求調(diào)劑 +3 | LJY9966 2026-03-15 | 5/250 |
|
|
|
[考研] 0703化學(xué)調(diào)劑 290分有科研經(jīng)歷，論文在投 +7 | 膩膩gk 2026-03-14 | 7/350 |
|
|
|
[考研] 一志愿哈工大材料324分求調(diào)劑 +5 | 閆旭東 2026-03-14 | 5/250 |
|
|
|
[考研] 0856材料與化工301求調(diào)劑 +5 | 奕束光 2026-03-13 | 5/250 |
|
|
|
[考研] 310求調(diào)劑 +3 | 【上上簽】 2026-03-11 | 3/150 |
|
|
|
[考研] 考研調(diào)劑 +4 | 芬達46 2026-03-12 | 4/200 |
|
|
|
[考研] 工科278分求調(diào)劑 +5 | 周慢熱啊 2026-03-12 | 7/350 |
|
|
|
[考研] 314求調(diào)劑 +7 | 無懈可擊的巨人 2026-03-12 | 7/350 |
|
|
|
[考研] 085600材料與化工 309分請求調(diào)劑 +7 | dtdxzxx 2026-03-12 | 8/400 |
|
|
|
[考博] 福州大學(xué)楊黃浩課題組招收2026年專業(yè)學(xué)位博士研究生，2026.03.20截止 +3 | Xiangyu_ou 2026-03-12 | 3/150 |
|
|
|
[考博] 2026年博士申請 +3 | QwQwQW10 2026-03-11 | 3/150 |
|