[Wien] Convergence problem within the method GGA+U

[Abderrahmane Reggad]

Dear wien2k users

To determine to magnetic ground state among three states , I have made
three calculations for each state .

The problem encontred is to get the convergence  for all the case even with
the increade of k points number and the energy convergence criteria.

I have joined the SCF cycle for ec=00001 in the following link

https://docs.google.com/document/d/1LGQvsWUOcW-oYnBt1QzEZcKPNfdT1mecVPn5XNhrMjc/edit?usp=sharing

Here is a summary of result:

-6    --------> 0.000059
-3    --------> 0.000023
0     --------> 0.000018
3     --------> 0.000015
6     --------> 0.000020
9     --------> 0.000015


Best regards

-- 
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Adresse: BP 144 AL ATTAF AIN DEFLA
Tel: +213(0)561861963
Algerie
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20161222/ac9c7ab2/attachment.html>