[Pw_forum] What's real imaginary frequency of the transition state?
baroni at sissa.it
Tue Jun 29 08:16:57 CEST 2010
Dear Mr X,
if your SCF calculation is well done (i.e. everything is well converged) you are not at a saddle point. In any case, it is always a good idea to attached the input file and relevant portions of the output file. Not to mention your signature and affiliation, which we have begged zillions of times to include.
On Jun 29, 2010, at 5:14 AM, 刘华忠 wrote:
> Hi, dear all,
> There are always some imaginary frequencies in the output of ph.x, whether it is in the calculation of transition states or not. why? In searching transition states, there are also many imaginary frequencies in the output file,usually. I'm confused. How I can pick out the real imaginary frequency of the transition state? Below is an example of a part of transition state calculation output:
Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste
http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)
La morale est une logique de l'action comme la logique est une morale de la pensée - Jean Piaget
Please, if possible, don't send me MS Word or PowerPoint attachments
Why? See: http://www.gnu.org/philosophy/no-word-attachments.html
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