[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
-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
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