[Wien] Energy comparison

delamora delamora at unam.mx
Mon May 16 03:34:39 CEST 2022


Dear WIEN2k community,
To optimize the internal coordinates by minimizing the forces it should not do it with SOC.
Now my question is; I want to compare a system with ferromagnetic and antiferromagnetic to see which one is more stable. Can I do it after I incorporate SOC?
Saludos

Pablo
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20220516/3f6f7fbe/attachment.htm>


More information about the Wien mailing list