[Pw_forum] Pw_forum Digest, Vol 58, Issue 33

[YY]

Hi Fabio,

Thanks for your reply.  In my previous calculations, I set the
threshold to 10^-10/10^-14 for scf/phonon calculation respectively.
According to your suggestion, I increase the precision to
10^-13/10^-19.  The results indicate the previous threshold is enough.

Yuyang at RPI


>  Dear Yuyang,
>
> If I may ask (I did not follow the discussion, only now I saw your e-mail, so I don't know what was discussed previously), what are the values of the "conv_thr" and "tr2_ph" parameters used in your case? I never did phonon calculations for your specific case, but using USPP for Ag/Cu/Au/Pt, the phonon frequencies are already converged at wfc and charge cutoffs of 40/480, as long as one performs a very accurate scf and phonon calculation. For silver, for example, I had to use a "conv_thr" as low as 10-12, and tr2_ph about 10-19.
>
> Fabio Negreiros Ribeiro
> Post-doc at CNR
> Pisa - Italy