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heropighi铜虫 (小有名气)
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[求助]
CATEP 模擬有機分子(pheophorbide a) Fail 求助 已有1人参与
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 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 |
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huxiao.gl
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2楼2014-09-10 21:46:47
heropighi
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3楼2014-09-10 23:12:33
heropighi
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輸出文件只有下面幾個 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楼2014-09-10 23:27:04
heropighi
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5楼2014-09-10 23:29:27
huxiao.gl
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6楼2014-09-11 01:47:44
huxiao.gl
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7楼2014-09-11 01:48:30
huxiao.gl
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8楼2014-09-11 01:49:51
heropighi
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??.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楼2014-09-11 09:32:52
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