[Wien] Convergence problem within the method GGA+U

[Fecher, Gerhard]

what is your problem ?
your file tells that all cases are converged within about 10 cycles and in non of the cases the number of scf cycles was exhausted.

where are those seven numbers coming from, I do not remember that Wien2k has such an output
and a last time, without knowing your input no one knows what you did

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."

====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
________________________________________
Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Abderrahmane Reggad [jazairdz at gmail.com]
Gesendet: Donnerstag, 22. Dezember 2016 16:56
An: wien at zeus.theochem.tuwien.ac.at
Betreff: [Wien] Convergence problem within the method GGA+U

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