[Pw_forum] Thermodynamic properties

Alex Granov alex.granov at outlook.com
Sat Dec 14 00:04:28 CET 2013

As I understand from Phonon and QHA examples calculation of entire phonon dispersion is necessary to calculate and prepare fc file then Thermodynamic properties like Gibbs energy. I wonder if it is possible to avoid calculating entire phonon dispersion for a very large system say 160 atoms to calculate its Gibbs energy or not. I appreciate any help in advance.  

-------------------------------------------------Alex GranovМосковский физико-технический институт (MIPT)Moscow, Russia
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