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´íÎóÐÅÏ¢ÈçÏ Final energy = -16807.27086398 eV (energy not corrected for finite basis set) +++++++++++++++++++++++++++++++++++++++++++++++++++++++ Path coordinate: 0.00000 Energy: -16807.27086 eV +++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++++++++++++++++++++++++++ Unable to bracket maximum from both endpoints Please check endpoints Cumulative number of energy/gradient calls: 18 +++++++++++++++++++++++++++++++++++++++++++++++++++++++ Error detected in tssearch_algor_LST Current trace stack: tssearch_utils_io_abort tssearch_algor_LST tssearch_LSTQST tssearch_run castep Trapped SIGINT or SIGTERM. Exiting... Trapped SIGINT or SIGTERM. Exiting... Trapped SIGINT or SIGTERM. Exiting... Trapped SIGINT or SIGTERM. Exiting... Trapped SIGINT or SIGTERM. Exiting... Trapped SIGINT or SIGTERM. Exiting... Trapped SIGINT or SIGTERM. Exiting... Trapped SIGINT or SIGTERM. Exiting... Trapped SIGINT or SIGTERM. Exiting... Trapped SIGINT or SIGTERM. Exiting... Trapped SIGINT or SIGTERM. Exiting... MPI Application rank 0 exited before MPI_Finalize() with status 1 Ï£ÍûÓöµ½¹ýÀàËÆÎÊÌâµÄ´óÏÀ°ï°ïæ |
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chimegreen
ľ³æ (ÕýʽдÊÖ)
Dr.
- Ó¦Öú: 8 (Ó×¶ùÔ°)
- ½ð±Ò: 3659.1
- É¢½ð: 44
- ºì»¨: 4
- Ìû×Ó: 521
- ÔÚÏß: 165.3Сʱ
- ³æºÅ: 177844
- ×¢²á: 2006-02-06
- ÐÔ±ð: GG
- רҵ: Äý¾Û̬ÎïÐÔ II £ºµç×ӽṹ
¡¾´ð°¸¡¿Ó¦Öú»ØÌû
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liliangfang: ½ð±Ò+1, лл½»Á÷ 2013-11-17 16:06:47
liliangfang: ½ð±Ò+1, лл½»Á÷ 2013-11-17 16:06:47
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most likely DMol3 does not find a barrier between your reactants and products. it looks very much like DMol is having trouble finding an initial guess for the transition state. As Victor mentioned, it would be difficult to determine exactly what is happening without access to the files. However, it would probably be worthwhile checking in the Material Studio manual - particularly about the keyword 'opt_ts_bracket', which could probably help you further. |

2Â¥2013-11-17 12:02:40
chimegreen
ľ³æ (ÕýʽдÊÖ)
Dr.
- Ó¦Öú: 8 (Ó×¶ùÔ°)
- ½ð±Ò: 3659.1
- É¢½ð: 44
- ºì»¨: 4
- Ìû×Ó: 521
- ÔÚÏß: 165.3Сʱ
- ³æºÅ: 177844
- ×¢²á: 2006-02-06
- ÐÔ±ð: GG
- רҵ: Äý¾Û̬ÎïÐÔ II £ºµç×ӽṹ

3Â¥2013-11-17 12:21:19









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