Search found 5 matches

by dwblay
Fri Jul 02, 2010 3:02 am
Forum: VTSTTools
Topic: NEWMODECAR from a Dimer calculation
Replies: 5
Views: 97854

Re: NEWMODECAR from a Dimer calculation

Great - thanks for your reply. I was unaware that I should restart with the CENTCAR. I've been using this method for several days now, and everything seems to be restarting well .... now if I can just get my forces to fall below 0.01-0.02 eV/A!
by dwblay
Mon Jun 07, 2010 6:42 pm
Forum: VTSTTools
Topic: NEWMODECAR from a Dimer calculation
Replies: 5
Views: 97854

Re: NEWMODECAR from a Dimer calculation

I have a question regarding the restart of Dimer jobs, so I will put it here since this thread deals with that topic. I am using the dimer method to search for the first-order saddle point associated with the highest-energy image of a CI-NEB job I performed for a surface reaction TS search.

I am ...
by dwblay
Thu May 13, 2010 5:49 am
Forum: VTSTTools
Topic: Dynmat Calculations in Parallel
Replies: 4
Views: 81773

Re: Dynmat Calculations in Parallel

That worked perfectly! The additional comments concerning the use of dymmatrix.pl for multiple image jobs were very helpful. As should be expected, the extracted frequencies matched those from the single image job, so everything seems to be working well. Now, it's time to test the convergence of the ...
by dwblay
Wed May 12, 2010 9:01 pm
Forum: VTSTTools
Topic: Dynmat Calculations in Parallel
Replies: 4
Views: 81773

Re: Dynmat Calculations in Parallel

graeme wrote :
> The way you set this up is not quite right. I see that the instructions on
> the web page are not clear. I have modified the page:
> http://theory.cm.utexas.edu/vtsttools/dynmat/
> If it is still not understandable, let me know and I'll try again.

After reading your updated ...
by dwblay
Wed May 12, 2010 6:27 pm
Forum: VTSTTools
Topic: Dynmat Calculations in Parallel
Replies: 4
Views: 81773

Dynmat Calculations in Parallel

I am attempting to use Dynmat VTST tool in parallel to obtain vibrational frequencies. The VTST web page described that this set up was fairly similar to the NEB set up. Going off of this statement, I created 4 directories, numbered 01 through 04. In each directory, I placed a DISPLACECAR with ...