[Pw_forum] total energy
Stefano de Gironcoli
degironc at sissa.it
Fri Apr 15 08:38:34 CEST 2011
thermal properties at low temperature via quasi harmonic approximation ?
MD is wrong at low temperature .... it never equilibrates and is classical.
On 04/15/2011 08:31 AM, Shyam Khambholja wrote:
> Thank you Prof. Stefano and others,
> I need accuracy up to that level to calculate thermal properties at low
> also, i need it to calculate thermal properties numerically.
> also, I have done a try, in which I interpolated calculated total energies,
> upto 10 digits, bur it gave me errors.
> again thanks,
> Pw_forum mailing list
> Pw_forum at pwscf.org
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