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- Tue May 26, 2015 4:46 pm
- Forum: VTSTTools
- Topic: Unable to perform dynamical matrix run for transition state
- Replies: 1
- Views: 7089
Unable to perform dynamical matrix run for transition state
We are using vasp.5.3.3 with the vTST 3.1 code and tools. When running the dynamical matrix routine with minima found in the standard way with VASP, all works well. However, when we invoke ICHAIN=1 for a transition state gotten via NEB using force based optimizers, our run encounters a NaN for rms(c...