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1 vote

Issue in Converging a FCC Pd crystal on VASP, errors in body text

For this file after much trial and error, all it took was switching my NCORE to a lower number. Switching it down from NCORE= 64 to NCORE = 2 fixed the problem and allowed it to run. I don't ...
Raven's user avatar
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2 votes

Negative phonon calculation

Generally a castep user here, but I don't think this is especially a code-dependent problem! Firstly, what do you mean by "not so good"? Judging by the title (negative phonon) I presume you ...
Robert Lawrence's user avatar
2 votes

Geometry optimisation with low frequency modes

I want to preface this by saying I'm not certain if the suggestions below will solve your problem, but some of these are generally useful to know (and it got too long for a comment). The Hessian ...
Tyberius's user avatar
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