Dear Bertrand: > Dear Users, > I have two preccupations: > 1) The first one is on how to calculate the pair-correlation functions > from CP.x output?
you will need a simple code to post-process the atomic coordinates taken from the cp.pos trajectory file. Have a look for instance at the routines in the Allen-Tildesley book. > 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? you do not need to calculate the phonon spectrum: you could pick fnosep based on experimental vibrational data, if available, for your system, or based on some general knowledge about its characteristic vibrational modes. Antonio Tilocca Chemistry - UCL ------------------------- Date: Tue, 27 Oct 2009 15:49:13 +0000 (GMT) From: Bertrand SITAMTZE <[email protected]> Subject: [Pw_forum] pair correlation function and the choice of
