[Wien] Convergence problem with cLDA method

[Gavin Abo]

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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