[Wien] Convergence problem with cLDA method

[karima Physique]

Dear Dr. Gavin Abo;

I use WIEN2k_18.2  and I have already tried this method on a material based
on Iron and it works very well but for another material based on Mn, the
calculation did not converge.
do I have to change semaring, or K-point (200 points have been chosen),
mixing factor, Rkmax (8.5 was chosen) ??
do you have a proposal for this problem?

Le jeu. 22 nov. 2018 à 20:02, Gavin Abo <gsabo at crimson.ua.edu> a écrit :

> What WIEN2k version are you using?  I expect it to run well in WIEN2k 18.2
> but I haven't tried that calculation with it yet.
>
> Does the old NiO.sh script work, which was given in the post:
>
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14460.html
>
> There is also:
>
>
> http://wien2k-algerien1970.blogspot.com/2016/08/how-to-calculate-u-parameter-in-nickel.html
>
> N.B., there may be a typographical error with the d energy value in
> case.in1 shown in Constraint_U.pdf but it worked after following the "[3]
> Usually it is better to just set the d energy 2-4 Ry above the Fermi
> level..." in that same file [
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15599.html
> ].
> On 11/22/2018 11:15 AM, karima Physique wrote:
>
> Dear Wien2k user;
>
> Using cLDA method , I modified case.in2 according to the example in
> http://susi.theochem.tuwien.ac.at/reg_user/textbooks/Constraint_U.pdf by
> replacingTETRA 0.000 by GAUSS 0.006 but after more than 500 cycle,
> calculation does not converge (the convergence does not exceed 0.001)
> I ask you a solution for this problem
> Thank you in advance
>
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