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wuchenwf(½ð±Ò+1,VIP+0):лл 6-17 19:34
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Originally posted by °¢ÓÂ at 2009-6-12 21:40:


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11Â¥2009-06-14 17:13:35
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Originally posted by fegg7502 at 2009-6-14 17:13:

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Ϊʲô°¡£¿Õâô×öÔÚÎïÀíÉÏÓÐʲôÒÀ¾ÝÂð£¿ÄÇ×îºóÎÒÈç¹ûÒªµÃµ½°°µãµÄ½á¹¹¹¹ÐÍ£¬ÊDz»ÊÇÔÚÕâ¸ö½á¹¹ÓÅ»¯ºóµÄCONTCARÀïÕÒ°¡£¿
12Â¥2009-06-14 20:37:33
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stractor

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wuchenwf(½ð±Ò+1,VIP+0):лл 6-17 19:34
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Originally posted by °¢ÓÂ at 2009-6-14 20:37:

Ϊʲô°¡£¿Õâô×öÔÚÎïÀíÉÏÓÐʲôÒÀ¾ÝÂð£¿ÄÇ×îºóÎÒÈç¹ûÒªµÃµ½°°µãµÄ½á¹¹¹¹ÐÍ£¬ÊDz»ÊÇÔÚÕâ¸ö½á¹¹ÓÅ»¯ºóµÄCONTCARÀïÕÒ°¡£¿

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13Â¥2009-06-16 17:41:02
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c111999

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zdhlover(½ð±Ò+3,VIP+0):·Ç³£¸Ðл£¬»¶Ó­³£À´ÕâÀï½»Á÷ÌÖÂÛ 6-16 02:39
wuchenwf(½ð±Ò+5,VIP+0):лл 6-17 19:34
I would suggest
1. do CI-NEB instead of NEB;
2. if CI-NEB dose not converge, try dimer based on CI-NEB images to locate TS
3. do opt for the dimer method result
4. do two section CI-NEB from TS-> initial state and TS -> final state
5. if the supposed TS is nearly located, from 2, you can do an opt with  IBRION=1 to locate "equilibrium positions (the total energy is not taken into account). This algorithm is very fast and efficient close to local minima, but fails badly if the initial positions are a bad guess." (http://cms.mpi.univie.ac.at/vasp/vasp/node110.html)

[ Last edited by c111999 on 2009-6-17 at 04:43 ]
14Â¥2009-06-16 22:33:36
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xtuhebl

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15Â¥2009-11-05 10:25:29
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