 |
 |
 |
 |
 |
 |
||
 |
 |
 |
 |
 |
| 9 | 1/1 | 返回列表 |
| 查看: 1252 | 回復(fù): 8 | ||
heropighi銅蟲 (小有名氣)
|
[求助]
CATEP 模擬有機(jī)分子(pheophorbide a) Fail 求助 已有1人參與
|
 1. ???????????????_????@????M??w??????W?? (http://www.chemspider.com/Chemical-Structure.10343120.html?rid=ffd28fa6-0b51-45ee-bd8d-00af788c9361) ???d???3D???(.mol)?n????build ???30*30*30????g?????????G?M??????????????rebuild??Σ????????????Y????Fail????????m?L???????????С????????fail???????????????????????e??? ?Л]?п??????d??????3D???n????}(?????????????????? - H??????)???????Л]???????? Chlorophyll a ??Pheophytin a ?? pheophorbide a ?С????????????? !!!!!!!!!!!!! 2. ??L??^????????????ЙC????????????????????????????????????????? +-----------+-----------------+-----------------+------------+-----+ <-- BFGS | Parameter | value | tolerance | units | OK? | <-- BFGS +-----------+-----------------+-----------------+------------+-----+ <-- BFGS | dE/ion | 4.055163E-005 | 5.000000E-005 | eV | Yes | <-- BFGS | |F|max | 8.697393E-002 | 1.000000E-001 | eV/A | Yes | <-- BFGS | |dR|max | 4.738836E-003 | 5.000000E-003 | A | Yes | <-- BFGS +-----------+-----------------+-----------------+------------+-----+ <-- BFGS BFGS: Geometry optimization completed successfully. ?x?x?ж?! 123.jpg |
回復(fù)此樓» 猜你喜歡
食品工程專碩一志愿中海洋309求調(diào)劑
已經(jīng)有5人回復(fù)
-
285求調(diào)劑
已經(jīng)有5人回復(fù)
-
289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)
-
【求調(diào)劑】085601材料工程專碩 | 總分272 |
已經(jīng)有4人回復(fù)
-
286求調(diào)劑
已經(jīng)有8人回復(fù)
-
083000學(xué)碩274求調(diào)劑
已經(jīng)有3人回復(fù)
-
085701環(huán)境工程求調(diào)劑
已經(jīng)有4人回復(fù)
-
070300求調(diào)劑306分
已經(jīng)有3人回復(fù)
-
266求調(diào)劑
已經(jīng)有12人回復(fù)
» 本主題相關(guān)商家推薦: (我也要在這里推廣)
huxiao.gl
木蟲 (小有名氣)
- 應(yīng)助: 37 (小學(xué)生)
- 金幣: 2939.4
- 紅花: 4
- 帖子: 191
- 在線: 373.4小時(shí)
- 蟲號(hào): 1849937
- 注冊: 2012-06-06
- 性別: GG
- 專業(yè): 理論和計(jì)算化學(xué)
2樓2014-09-10 21:46:47
heropighi
銅蟲 (小有名氣)
- 應(yīng)助: 2 (幼兒園)
- 金幣: 91.2
- 帖子: 66
- 在線: 109.2小時(shí)
- 蟲號(hào): 3103299
- 注冊: 2014-03-31
- 性別: MM
- 專業(yè): 物理有機(jī)化學(xué)
3樓2014-09-10 23:12:33
heropighi
銅蟲 (小有名氣)
- 應(yīng)助: 2 (幼兒園)
- 金幣: 91.2
- 帖子: 66
- 在線: 109.2小時(shí)
- 蟲號(hào): 3103299
- 注冊: 2014-03-31
- 性別: MM
- 專業(yè): 物理有機(jī)化學(xué)
|
輸出文件只有下面幾個(gè) 其中.castep顯示 Pseudo atomic calculation performed for H 1s1 Converged in 13 iterations to a total energy of -12.4601 eV Pseudo atomic calculation performed for C 2s2 2p2 Converged in 17 iterations to a total energy of -145.7942 eV Pseudo atomic calculation performed for N 2s2 2p3 Converged in 21 iterations to a total energy of -262.6886 eV Pseudo atomic calculation performed for O 2s2 2p4 Converged in 23 iterations to a total energy of -429.2136 eV 到這裡就Fail了，想破頭啦>_< 321.png |
4樓2014-09-10 23:27:04
heropighi
銅蟲 (小有名氣)
- 應(yīng)助: 2 (幼兒園)
- 金幣: 91.2
- 帖子: 66
- 在線: 109.2小時(shí)
- 蟲號(hào): 3103299
- 注冊: 2014-03-31
- 性別: MM
- 專業(yè): 物理有機(jī)化學(xué)
5樓2014-09-10 23:29:27
huxiao.gl
木蟲 (小有名氣)
- 應(yīng)助: 37 (小學(xué)生)
- 金幣: 2939.4
- 紅花: 4
- 帖子: 191
- 在線: 373.4小時(shí)
- 蟲號(hào): 1849937
- 注冊: 2012-06-06
- 性別: GG
- 專業(yè): 理論和計(jì)算化學(xué)
6樓2014-09-11 01:47:44
huxiao.gl
木蟲 (小有名氣)
- 應(yīng)助: 37 (小學(xué)生)
- 金幣: 2939.4
- 紅花: 4
- 帖子: 191
- 在線: 373.4小時(shí)
- 蟲號(hào): 1849937
- 注冊: 2012-06-06
- 性別: GG
- 專業(yè): 理論和計(jì)算化學(xué)
7樓2014-09-11 01:48:30
huxiao.gl
木蟲 (小有名氣)
- 應(yīng)助: 37 (小學(xué)生)
- 金幣: 2939.4
- 紅花: 4
- 帖子: 191
- 在線: 373.4小時(shí)
- 蟲號(hào): 1849937
- 注冊: 2012-06-06
- 性別: GG
- 專業(yè): 理論和計(jì)算化學(xué)
8樓2014-09-11 01:49:51
heropighi
銅蟲 (小有名氣)
- 應(yīng)助: 2 (幼兒園)
- 金幣: 91.2
- 帖子: 66
- 在線: 109.2小時(shí)
- 蟲號(hào): 3103299
- 注冊: 2014-03-31
- 性別: MM
- 專業(yè): 物理有機(jī)化學(xué)
|
??.castep??????У???г??F????????????????]?г??F?e?`???! +-------------------------------------------------+ | | | CCC AA SSS TTTTT EEEEE PPPP | | C A A S T E P P | | C AAAA SS T EEE PPPP | | C A A S T E P | | CCC A A SSS T EEEEE P | | | +-------------------------------------------------+ | | | Welcome to Materials Studio CASTEP version 4.1 | | Ab Initio Total Energy Program | | | | Authors: | | M. Segall, M. Probert, C. Pickard, P. Hasnip, | | S. Clark, K. Refson, M. Payne | | | | Contributors: | | P. Lindan, P. Haynes, J. White, V. Milman, | | N. Govind, M. Gibson, P. Tulip, V. Cocula, | | B. Montanari, D. Quigley, M. Glover, | | L. Bernasconi, A. Perlov, M. Plummer | | | | Copyright (c) 2000 - 2006 | | | | Please cite | | | | "First principles methods using CASTEP" | | | | Zeitschrift fuer Krystallographie | | 220(5-6) pp. 567-570 (2005) | | | | S. J. Clark, M. D. Segall, C. J. Pickard, | | P. J. Hasnip, M. J. Probert, K. Refson, | | M. C. Payne | | | | in all publications arising from | | your use of CASTEP | | | +-------------------------------------------------+ This version was compiled for linux_x86_64 on Dec 19 2006 License checkout of MS_castep successful Number of licenses checked out 1 Pseudo atomic calculation performed for H 1s1 Converged in 13 iterations to a total energy of -12.4696 eV Pseudo atomic calculation performed for C 2s2 2p2 Converged in 18 iterations to a total energy of -145.8305 eV Pseudo atomic calculation performed for N 2s2 2p3 Converged in 22 iterations to a total energy of -262.7213 eV Pseudo atomic calculation performed for O 2s2 2p4 Converged in 25 iterations to a total energy of -429.5980 eV |
9樓2014-09-11 09:32:52
相關(guān)版塊跳轉(zhuǎn)
我要訂閱樓主 heropighi 的主題更新
| 9 | 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] 285求調(diào)劑 +3 | AZMK 2026-03-27 | 5/250 |
|
|---|---|---|---|---|
|
|
[考研] 328求調(diào)劑 +6 | 嗯滴的基本都 2026-03-27 | 6/300 |
|
|
[考研] 一志愿哈爾濱工業(yè)大學(xué)材料與化工方向336分 +4 | 辰沐5211314 2026-03-26 | 4/200 |
|
|
|
[考研] 調(diào)劑 +3 | 李嘉圖·S·路 2026-03-27 | 3/150 |
|
|
|
[考研] 一志愿陜師大生物學(xué)071000，298分，求調(diào)劑 +5 | SYA！ 2026-03-23 | 5/250 |
|
|
|
[考研] 材料調(diào)劑 +8 | 匹克i 2026-03-23 | 8/400 |
|
|
|
[考研] 329求調(diào)劑 +7 | 鈕恩雪 2026-03-25 | 7/350 |
|
|
|
[考研] 341求調(diào)劑 +7 | 青檸檬1 2026-03-26 | 7/350 |
|
|
|
[考研] 一志愿北化求調(diào)劑 +3 | Jsman 2026-03-22 | 3/150 |
|
|
|
[考研] 求調(diào)劑 +8 | Auroracx 2026-03-22 | 8/400 |
|
|
|
[考研] 化學(xué)工程085602 305分求調(diào)劑 +17 | RichLi_ 2026-03-25 | 17/850 |
|
|
|
[考研] 22 350 本科985求調(diào)劑，求老登收留 +4 | 李軼男003 2026-03-20 | 4/200 |
|
|
|
[考研] 334分 一志愿武理 材料求調(diào)劑 +4 | 李李不服輸 2026-03-26 | 4/200 |
|
|
|
[考研] 086000生物與醫(yī)藥292求調(diào)劑 +6 | 小小陳小小 2026-03-22 | 9/450 |
|
|
|
[考研] 263求調(diào)劑 +6 | yqdszhdap－ 2026-03-22 | 10/500 |
|
|
|
[考研] 290分調(diào)劑求助 +3 | 吉祥止止陳 2026-03-25 | 3/150 |
|
|
|
[考研] 289材料與化工（085600）B區(qū)求調(diào)劑 +4 | 這么名字咋樣 2026-03-22 | 5/250 |
|
|
|
[考研] 食品專碩 一志愿雙一流 328 +3 | xiaom99 2026-03-21 | 4/200 |
|
|
|
[考研] 化工專碩求調(diào)劑 +3 | question挽風(fēng) 2026-03-24 | 3/150 |
|
|
|
[考研] 材料 271求調(diào)劑 +5 | 展信悅_ 2026-03-21 | 5/250 |
|