[Wien] case.in1c missing for a centrosymmetric case doing U+SO

[Laurence Marks]

Definitely not. The -NI tells the mixer it can continue the same problem.
However, when you add -orb, -so you have changed your problem.

This is different from running init_lapw again, which you don't want to do
-- you are using the converged density from one phase as input to the next.

_____
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu

On Sun, Apr 26, 2020, 05:07 Luc Fruchter <luc.fruchter at u-psud.fr> wrote:

> ># remember: the recommendation is to do this in steps in order to get
> ># more likely the groundstate for correlated compounds and usually you
> ># also want to see anyway what is the effect of SO and of U as compared
> ># to a plain PBE calculation
> >runsp_lapw (-p)
> >save_lapw PBE_no_so
> >runsp_lapw -so (-p)
> >save_lapw PBE_so
> >runsp_lapw -orb -so (-p)
> >save_lapw PBE_U_so
>
>
>
> If one should process ORB and SO by steps to help converge to the
> groundstate, then shouldn't one run the successive runsp_lapw with -NI
> option, in order to initialize with the previous output ?
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