[Pw_forum] frc_blk question

[wlyim at puccini.che.pitt.edu]

Dear Paolo,

How can I know whether the convergence is sufficient or not? I used 
"conv_thr = 1.0d-11" for both scf and nscf calculations, and 
"tr2_ph=1.0d-14" for phonon calculation. I thought the thresholds were 
quite tight.

Best regards,
William

On Wed, 14 Jun 2006, Paolo Giannozzi wrote:

> On Wednesday 14 June 2006 17:47, wlyim at puccini.che.pitt.edu wrote:
> 
> > I re-define my question: what's the main reason for violating the
> > hermitian conditions?
> 
> insufficient convergence of either the unperturbed (scf) or the
> linear-response (phonon) calculation, I guess
> 
> Paolo
>