[QE-users] convergence NOT achieved after 100 iterations for spin-orbit coupling

[Paolo Giannozzi]

On Fri, Mar 12, 2021 at 11:46 AM Kazume NISHIDATE <nisidate at iwate-u.ac.jp>
wrote:

 > - nspin:- the noncolin and nspin are conflicting flags, both should
>  >   not be present within the same calculation
>

very true, but in practice there is no problem if both are present, as long
as they are consistent.

Paolo
-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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