How to run the VASP calculation with Dimer method

staar · Post by **staar** » Fri Mar 02, 2007 9:59 am

Dear Administrator,

Could you please list down the steps to be taken to run VASP with dimer method. I have many doubts about the run. I already have an approximate guess for transition state, now I want to use dimer method to get the exact TS. Please let me know step by step procedure to perform this calculation.

I tried looking into previous posts, but in all in made me more confused. Your help will be highly valuable.

Thanking you in advance

jzhao · Post by **jzhao** » Fri Mar 02, 2007 12:19 pm

You could put the initial POSCAR in the directory of 01, then the use the script of diminit.pl (you could find it in the website of http://theory.cm.utexas.edu/vtsttools/scripts/)
to generate the second POSCAR with the first POSCAR, and put it in the directory of 02.
You also can refer some calculational parameters used in INCAR given by the website.

After these, you can perform a dimer running.

Post by **graeme** » Sat Mar 03, 2007 5:40 am

See the updated page:

http://theory.cm.utexas.edu/vtsttools/dimer/

for clearer instructions about setting up and using the dimer with the latest code.

staar · Post by **staar** » Sat Mar 03, 2007 12:48 pm

Dear Administrator,

Thank you very much. This is really very helpful.

Thanks a lot for your support. I will try the new version as it is mentioned in your website.