Siesta

Phononic thermal conductance

Asked by Gurvinder

can we use SIESTA instead of GULP along with SISL to calculate the phonon transmission function.

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Nick Papior (nickpapior) said : 		#1

Yes, sisl has an interface to read the dynamical matrix from siesta FC files, however, note that this is largely untested and the resulting dynamical matrix may not be as accurate as other codes are doing, i.e. Inelastica, Vibra.

But, yes it can be done.

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Gurvinder (guruk) said : 		#2

Thanks Nick

1) is Vibra write the dynamical matrix in out file ? If yes
2) can i use Sisl to read it

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Nick Papior (nickpapior) said : 		#3

1) No,
2) If yes, no, you would have to add a new function in sisl to do this, however, once this is created all functionality of sisl would be available.