UT theoretical chemistry code forum

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.

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...