[Wien] Calculation of Ueff

[Fecher, Gerhard]

your calciulataion is not converged with respect to the number of k-points and/or plane waves, is it ?

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 karima Physique [physique.karima at gmail.com]
Gesendet: Montag, 27. März 2017 02:09
An: wien at zeus.theochem.tuwien.ac.at
Betreff: [Wien] Calculation of Ueff

Dear Wien2k users,


I used the method described by G. K. H. Madsen and P. Novak but I found two different values of Ueff when I changed the number of K-point and RKmax

For K=1 Point and RKmax 5 i found Ueff=3.6 eV
but For K=100 Points and RKmax 8.5 i found Ueff=5.4 eV

Do I use one point only ? otherwise I want to know why I had this difference