about the ./dymprefactor.pl script: an additional question

Vasp transition state theory tools

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chwang45
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about the ./dymprefactor.pl script: an additional question

Post by chwang45 »

In my opinion, we need 1/(2*pi) and a square root of the value because we evaluated the determinant of the dynamical matrix.

Am I right?
graeme
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Post by graeme »

If you diagonalize the dynamical matrix yourself, you will need the sqrt and 2Pi. If you use the dymfreq program, these factors are already in the code.
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