[Pw_forum] help me: how to calculate free energy
Paolo Giannozzi
giannozz at nest.sns.it
Tue Aug 22 16:59:34 CEST 2006
On Tuesday 22 August 2006 16:39, hailin yu wrote:
> at the range of 0~400 K, our results ( free energy) decrease nearly 6 eV,
> while the previous work is about 0.26 eV. Where are wrong?
you carefully checked units, didn't you?
Paolo
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Paolo Giannozzi e-mail: giannozz at nest.sns.it
Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513
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