[Wien] PBEsol and PBE

Wien2k User wien2k.user at gmail.com
Tue May 1 00:09:53 CEST 2018


 Dear WIEN2k users;

I made an optimization of a magnetic compound with the two funtional
(GGA-PBE and PBEsol) while keeping the same input parameters  (RMT, RKmax,
... etc).

Optimization with GGA-PBEsol gave me a antiferromagnetic behavior while
that of PBE gave me a ferromagnetic behavior.

I ask you to explain to me why this difference and which of the two
functional is right.

Thank you in advance.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20180501/cc32bce6/attachment.html>


More information about the Wien mailing list