Dear German, could you try to use Phonopy code : https://atztogo.github.io/phonopy/
Best ----------------------------------------------------------------------- Dr. Arles V. Gil Rebaza Instituto de Física La Plata, IFLP - CONICET La Plata - Argentina 2017-06-14 19:59 GMT-03:00 German Lener <[email protected]>: > Dear All > Using the code fqha.x (calculation of phonons) it is possible to obtain > the Free Energy of vibration. Since deltaA = deltaU - TS, is there any > code to obtain the term dU or S? > > thanks > > German Lener > -- > > ------------------------------------------------------------ > -------------------- > Dr. German Lener > Laboratorio de Energías Sustentables > FaMAF-IFEG-UNC-Argentina > Laboratorio de Sólidos Porosos > INFAP-UNSL-Argentina > ------------------------------------------------------------ > -------------------- > > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- ###---------> Arles V. <---------###
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