[Wien] Error while treating Sm 4f states as core
Anup Shakya
npshakya31 at gmail.com
Sun Oct 20 20:28:23 CEST 2019
Dear Prof, Blaha,
Actually, I had rectified the above mistake just after posting the question
and performed the calculations using
3 -1.00 0.0000 CONT 1
but I got the same error. I have not increased the value from -1 but will
try to do so as per your suggestions.
Sincerely,
Anup Pradhan Sakhya
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20191020/bf06ae83/attachment.html>
More information about the Wien
mailing list