[Wien] Beween non spin polarized and spin polarized calculations

[Laurence Marks]

You either typed the command in wrong, or did something else wrong, the "-f
1" does not belong.  In addition, "-NI" should not be used when you change
mode (e.g. GGA to HF). It may be that your calculation has converged, but
due to incorrect options you have told it to converge to "zero" energy
tolerance (as a guess).

Type in "Check-mixing_lapw" in the relevant directory and paste the result
into an email response (to everyone).

On Thu, Nov 21, 2019 at 1:52 PM djamel slamnia <djamel4009 at yahoo.fr> wrote:

> I am very grateful to communicate with you
>
> my compound is quaternary all atoms are d-Orbitals of  transition metal
>
> i did the geometry optimisation successfuly
> Now i'm trying to do minimisation of position with hf
> after i intialisation init_hf_lapw  i filled nband i did this  (
> runsp_lapw -hf -ec -f 1 0.0001 -cc 0.001 -NI)
> but with more then 200 iterations never get convegence ???
>
> --
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: www.numis.northwestern.edu/MURI
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
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