[Pw_forum] question about the stress in relax process

[Paolo Giannozzi]

Wang Di wrote:

>                              ecutwfc = 30 ,

>         ATOMIC_SPECIES
>            Li    6.94100  03-Li.LDA.fhi.UPF
>            Al   26.98154  13-Al.LDA.fhi.UPF
>            Ca   40.07800  20-Ca.LDA.fhi.UPF
>             F   18.99840  09-F.LDA.fhi.UPF

30 Ry is too low for norm-conserving F. Also, you should
use a PP for Li (maybe also for Ca) with nonlinear core
corrections

P.
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy