[Wien] About the Ueff in the the SIC approximation
Hemza Kouarta
hemzakouarta.phy at gmail.com
Tue Oct 18 18:03:50 CEST 2016
Hi,
I m working on some correlated system based on iron, and I m varying the U
with the SIC approximation.
As I see the J is taken always 0,and Ueff equal to the U we take, but in
the first test I did : if we take the same U with different J ,the results
will be different (especially the magnetic moment and the orbital moment).
Did that mean that the code read the J in some subroutines.
Note:I didn't change any thing in the calculation,just the J,all the others
(kpionts,rkmax....) are the same.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20161018/a18249b9/attachment.html>
More information about the Wien
mailing list