 |
 |
 |
 |
 |
 |
||
 |
 |
 |
 |
 |
| 5 | 1/1 | 返回列表 |
| 查看: 1983 | 回復(fù): 6 | |||
| 當(dāng)前只顯示滿(mǎn)足指定條件的回帖，點(diǎn)擊這里查看本話(huà)題的所有回帖 | |||
mxl10000木蟲(chóng) (正式寫(xiě)手)
強(qiáng)力邊鋒
|
[求助]
晶胞優(yōu)化問(wèn)題��！急
|
||
|
有哪位大神知道這是怎么錯(cuò)誤的��？下面我付張圖 是我建立好的真空層晶胞。幫忙看看是不是晶胞的問(wèn)題。。謝謝啊 ------------------------------- Symmetry and Constraints ------------------------------- There are no symmetry operations specified or generated for this cell There are no ionic constraints specified or generated for this cell Maximum deviation from symmetry = 0.00000 ANG Point group of crystal = 1: C1, 1, 1 Centre of mass is NOT constrained Number of cell constraints= 0 Cell constraints are: 1 2 3 4 5 6 External pressure/stress (GPa) 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +---------------- MEMORY AND SCRATCH DISK ESTIMATES PER NODE -----------------+ | Memory Disk | | Model and support data 768.6 MB 198.6 MB | | Electronic energy minimisation requirements 687.6 MB 571.4 MB | | ----------------------------- | | Approx. total storage required per node 1456.2 MB 770.1 MB | | | | Requirements will fluctuate during execution and may exceed these estimates | +-----------------------------------------------------------------------------+ Calculating finite basis set correction with 3 cut-off energies. Calculating total energy with cut-off of 330.000eV. ************************************************************************ The memory required for this calculation exceeds machine capacity. Unable to continue. Run will be ABORTED. Suggestions: Check the run setup is reasonable; in particular cell dimensions, number of atoms, plane wave cutoff all affect memory consumption. Investigate the parameters "opt_strategy"/"opt_strategy_bias" and "page_wvfns" which may be used to reduce memory requirements. If the calculation is being run on a distributed memory computer consider increasing the number of processors. It may be necessary to run this calculation on another computer with more RAM or upgrade the physical RAM on the current system. ************************************************************************ Information for developers: ALLOCATE request failed for array "coeffs" in routine "wave_allocate_wv" Current trace stack: wave_allocate_wv calculate_finite_basis_corr check_elec_ground_state castep |
回復(fù)此樓» 收錄本帖的淘帖專(zhuān)輯推薦
 計(jì)算MS等 |
» 猜你喜歡
298求調(diào)劑
已經(jīng)有3人回復(fù)
-
336求調(diào)劑
已經(jīng)有4人回復(fù)
-
296求調(diào)劑
已經(jīng)有3人回復(fù)
-
266求調(diào)劑
已經(jīng)有3人回復(fù)
-
【考研調(diào)劑】化學(xué)專(zhuān)業(yè) 281分，一志愿四川大學(xué)，誠(chéng)心求調(diào)劑
已經(jīng)有10人回復(fù)
-
初試 317
已經(jīng)有4人回復(fù)
-
化學(xué)調(diào)劑
已經(jīng)有3人回復(fù)
-
286求調(diào)劑
已經(jīng)有7人回復(fù)
-
0703化學(xué)調(diào)劑
已經(jīng)有3人回復(fù)
-
一志愿重慶大學(xué)085700資源與環(huán)境總分308求調(diào)劑
已經(jīng)有7人回復(fù)
» 本主題相關(guān)價(jià)值貼推薦，對(duì)您同樣有幫助:
- DMol3優(yōu)化晶胞的問(wèn)題
已經(jīng)有14人回復(fù)
- castep 緊急求助 錯(cuò)誤信息為什么
已經(jīng)有9人回復(fù)
- 利用CASTEP對(duì)建立的晶胞進(jìn)行幾何優(yōu)化的問(wèn)題 （急�。。。�
已經(jīng)有13人回復(fù)
- 【求助】請(qǐng)教各位大俠，晶胞優(yōu)化總是出錯(cuò)如何是好啊？十分感謝��！
已經(jīng)有10人回復(fù)
- 【求助】不同晶胞參數(shù)的優(yōu)化問(wèn)題
已經(jīng)有3人回復(fù)
- 【求助】如何解決自旋極化計(jì)算時(shí)的難以收斂問(wèn)題？
已經(jīng)有16人回復(fù)
- 【求助】關(guān)于晶胞中取代一個(gè)原子的優(yōu)化問(wèn)題
已經(jīng)有14人回復(fù)
- 【求助】ms庫(kù)中的晶胞優(yōu)化問(wèn)題！
已經(jīng)有6人回復(fù)
fyh987
金蟲(chóng) (小有名氣)
- 應(yīng)助: 6 (幼兒園)
- 金幣: 542.4
- 散金: 17
- 帖子: 268
- 在線(xiàn): 74.5小時(shí)
- 蟲(chóng)號(hào): 1392437
- 注冊(cè): 2011-09-06
- 性別: MM
- 專(zhuān)業(yè): 物理電子學(xué)
3樓2012-07-03 17:21:32
scq123
金蟲(chóng) (小有名氣)
- 應(yīng)助: 3 (幼兒園)
- 金幣: 1059.9
- 散金: 41
- 紅花: 2
- 帖子: 289
- 在線(xiàn): 228.1小時(shí)
- 蟲(chóng)號(hào): 581654
- 注冊(cè): 2008-07-18
- 專(zhuān)業(yè): 凝聚態(tài)物性 II ：電子結(jié)構(gòu)
2樓2012-07-03 17:00:20
mxl10000
木蟲(chóng) (正式寫(xiě)手)
強(qiáng)力邊鋒
- 應(yīng)助: 17 (小學(xué)生)
- 金幣: 1808.8
- 散金: 542
- 紅花: 4
- 帖子: 942
- 在線(xiàn): 187.4小時(shí)
- 蟲(chóng)號(hào): 1396581
- 注冊(cè): 2011-09-09
- 性別: GG
- 專(zhuān)業(yè): 金屬材料表面科學(xué)與工程
4樓2012-07-04 21:02:18
mxl10000
木蟲(chóng) (正式寫(xiě)手)
強(qiáng)力邊鋒
- 應(yīng)助: 17 (小學(xué)生)
- 金幣: 1808.8
- 散金: 542
- 紅花: 4
- 帖子: 942
- 在線(xiàn): 187.4小時(shí)
- 蟲(chóng)號(hào): 1396581
- 注冊(cè): 2011-09-09
- 性別: GG
- 專(zhuān)業(yè): 金屬材料表面科學(xué)與工程
5樓2012-07-04 21:02:25
| 最具人氣熱帖推薦 [查看全部] | 作者 | 回/看 | 最后發(fā)表 | |
|---|---|---|---|---|
|
[考研] 277材料科學(xué)與工程080500求調(diào)劑 +4 | 自由煎餅果子 2026-03-16 | 4/200 |
|
|---|---|---|---|---|
|
[考研] 085601調(diào)劑 358分 +3 | zzzzggh 2026-03-20 | 4/200 |
|
|
|
[考研] 機(jī)械專(zhuān)碩299求調(diào)劑至材料 +3 | kkcoco25 2026-03-16 | 4/200 |
|
|
|
[考研] 311求調(diào)劑 +5 | 冬十三 2026-03-18 | 5/250 |
|
|
|
[考研] 一志愿中海洋材料工程專(zhuān)碩330分求調(diào)劑 +8 | 小材化本科 2026-03-18 | 8/400 |
|
|
|
[考研] 288求調(diào)劑 +16 | 于海海海海 2026-03-19 | 16/800 |
|
|
|
[考研] 一志愿南理工085701環(huán)境302求調(diào)劑院校 +3 | 葵梓衛(wèi)隊(duì) 2026-03-20 | 3/150 |
|
|
|
[考研] 環(huán)境工程調(diào)劑 +9 | 大可digkids 2026-03-16 | 9/450 |
|
|
|
[考研] 085410人工智能專(zhuān)碩317求調(diào)劑（0854都可以） +4 | xbxudjdn 2026-03-18 | 4/200 |
|
|
|
[考研] 求調(diào)劑 +3 | 暗涌afhb 2026-03-16 | 3/150 |
|
|
|
[考博] 申博26年 +3 | 八6八68 2026-03-19 | 3/150 |
|
|
|
[考研] 材料與化工求調(diào)劑 +7 | 為學(xué)666 2026-03-16 | 7/350 |
|
|
|
[考研] 一志愿福大288有機(jī)化學(xué)，求調(diào)劑 +3 | 小木蟲(chóng)200408204 2026-03-18 | 3/150 |
|
|
|
[考研] 材料考研調(diào)劑 +3 | xwt。 2026-03-19 | 3/150 |
|
|
|
[考研] 085601專(zhuān)碩，總分342求調(diào)劑，地區(qū)不限 +5 | share_joy 2026-03-16 | 5/250 |
|
|
|
[考研] 材料，紡織，生物（0856、0710），化學(xué)招生啦 +3 | Eember. 2026-03-17 | 9/450 |
|
|
|
[考研] 一志愿南京大學(xué)，080500材料科學(xué)與工程，調(diào)劑 +4 | Jy? 2026-03-16 | 4/200 |
|
|
|
[考研] 考研調(diào)劑 +3 | 淇ya_~ 2026-03-17 | 5/250 |
|
|
|
[考研] 333求調(diào)劑 +3 | 文思客 2026-03-16 | 7/350 |
|
|
|
[考研] 327求調(diào)劑 +6 | 拾光任染 2026-03-15 | 11/550 |
|