[Wien] Calculation of Ueff
karima Physique
physique.karima at gmail.com
Mon Mar 27 02:09:17 CEST 2017
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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20170327/4cc4f66f/attachment.html>
More information about the Wien
mailing list