[Pw_forum] About F_QHA.x

[Nicola Marzari]

Yamit wrote:
> Dear All
>
> I have attempted to calculate the specific heat of Si using "F_QHA.x", 
> and the calculated Silicon phonon dos as an input.
> (The calculated Si phonon frequencies are in excellent agreement with 
> available experimental data. )
>
> As the output of "F_QHA.x", I have obtained the following results, (in 
> QHA.out file)


Try to compare your calculated phonons and phonon DOS for Si first - do they
come out as obtained e.g. by Giannozzi/De Gironcoli/Pavone/Baroni PRB 1991 ?

             nicola


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Prof Nicola Marzari   Department of Materials Science and Engineering
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