[Pw_forum] calculation of properties

Stefano de Gironcoli degironc at sissa.it
Tue Mar 8 08:46:54 CET 2005

I think you can.
Cu-Se looks like a system with many phases and various stoichiometry  
(CuSe,Cu2Se, Cu3Se2,...)
Is your system oredered or disordered ?
What kind of entropy are you looking for ? vibrational or conformational ?
In order to get reasonable band structure you may need some LDA+U trick.

Stefano de Gironcoli

Diego Moreno wrote:

>Dear all
>I'm hoping to calculate the thermodynamical properties  
>(formation entropy ....), for CuSe is posible in PWSCF?.
>Can any kind soul please help?
>thank you all!
>        Diego Moreno
>   Estudiante de Quimica 
>Universidad Nacional de Colombia

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