Hi,
I have done a frequency analysis. 1 using IBRION = 3 and the scripts for the creation of the dynamical matrix (specifically to calculate harmonic vibrational frequencies) and 2. Using IBRION 5 from VASP. I see that in both cases the codes use the displacement method to create the matrix. And ...
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- Thu Jul 05, 2018 9:04 pm
- Forum: VTSTTools
- Topic: Dynamical Matrix calc. gives different ZPE than when using IBRION = 5
- Replies: 1
- Views: 13081