[Pw_forum] pair correlation function and the choice of fnosep

[Bertrand SITAMTZE]

Dear Users,

I have two preccupations:

1) The first one is on how to calculate the pair-correlation functions from CP.x output?

2) The second is the following: when sampling the canonical ensemble in cp.x we should choice the parameter "fnosep". In all texts related to QE, it is written that fnosep "should be chosen to be comparable with the center of the vibrational spectrum of the system".
My question is:
Does it means that we have first to compute the phonon spectrum of the system? or what to do?

Best regards

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Bertrand SITAMTZE YOUMBI
Laboratory of Material Sciences
Department of Physics
University of Yaoundé I-Cameroon
tel: 237 99 16 53 57
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