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by gmlp
Thu Jul 05, 2018 9:04 pm
Forum: VTSTTools
Topic: Dynamical Matrix calc. gives different ZPE than when using IBRION = 5
Replies: 1
Views: 12532

Dynamical Matrix calc. gives different ZPE than when using IBRION = 5

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 aft...

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