How to get force constant matirx?

Message

xfh00 · #1 Post by **xfh00** » Wed Mar 04, 2009 1:41 am

Dear all
I want to get force constant matrix, How to do this calculation?
many thanks.

forsdan · #2 Post by **forsdan** » Wed Mar 04, 2009 9:56 am

In the current version of VASP the dynamical matrix (at the gamma point) can be evaluated by using IBRION = 5, see the manual

http://cms.mpi.univie.ac.at/vasp/vasp/node115.html

After the calculation, the frequencies and eigenvectors will be written to the OUTCAR file.

Hope this helps.

Cheers,
/Dan

<span class='smallblacktext'>[ Edited Wed Mar 04 2009, 11:01AM ]</span>

xfh00 · #3 Post by **xfh00** » Thu Mar 05, 2009 7:44 am

Thank you very much