[Pw_forum] help: free energy
yuhailin_79 at msn.com
Wed Aug 23 10:06:53 CEST 2006
Dear Eyvaz, can you give me the codes to calculate thermodynamic
properties? I did't find the post of Stefano refered.
I give the phonon density of states of alpha-Sn which I attained using
PWSCF ( and I sure it's correctly) in the attach( The frequency unit is
cm-1). I have used the Equ(3)( Chem. Phys. Lett. 417,272-276(2005)) to
calculate the free energy and I am sure the units is right. But, as
previously mentioned, my results is too large compared with previously work.
So I hope someone can compute the free energy and tell what's wrong.
Thanks a lot!
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