[Pw_forum] total energy

[Stefano de Gironcoli]

thermal properties at low temperature via quasi harmonic approximation ?
MD is wrong at low temperature .... it never equilibrates and is classical.
stefano

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
> temperatures.
> 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,
>
>
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