[Pw_forum] Questions about Thermal properties calculation

[Kun Yin]

Dear Zhou:

>  
> Dear Yin:
>  
>  
> Thank you for your answers. Sorry, I didn't make myself clear.
>  
> For A1:
>  
> QHA is what I want. Thank you.
>  
> For A2:
> The soft modes are not from numerical error.  It is high temperature
> phase.
>  
> For A3:
> It is not what I want.  The discontinuity happens when two phonon
> bands cross. The phonon eigenvalues in the output file xxx.freq are
> always arranged ascendingly. When ploting with gnuplot, the cross two
> bands turn to two ugly separate lines. 

I don't understand what you want.

> Another represention, how do you plot just a single phonon band among
> the phonon dispersion ?
>  
The frequency is stored in a nband*nks array. xxx.freq file always
starts with a line such as, &plot nbnd=??, nks=?? /. Then output loop
each qpoint, at each qpoint, loop each band.

> Zhou  Bo

Your affiliation?

> 2009.8.9
>  
>  
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