Hello Prof. Henkelman,
I had not noticed that typo in the INCAR. That was it, now it works fine. Thank you and sorry for the trouble.
Search found 2 matches
- Wed May 18, 2022 11:24 am
- Forum: VTSTTools
- Topic: DynMat calculation DISPLACECAR
- Replies: 3
- Views: 5011
- Tue May 17, 2022 9:51 am
- Forum: VTSTTools
- Topic: DynMat calculation DISPLACECAR
- Replies: 3
- Views: 5011
DynMat calculation DISPLACECAR
Hello, I would like to use the DynMat code to calculate harmonic frequencies by finite differences (I cannot use IBRION=5 because the calculation takes longer than the maximum wall time of my jobs). I read the manual here: https://theory.cm.utexas.edu/vtsttools/dymmat.html Then I tried a test calcul...