[Wien] semicore band range too large when applying SOC with larger k-points.

Dinesh Yadav yadavdk072 at gmail.com
Wed Oct 24 21:28:56 CEST 2018


Dear WIEN2k users and experts,
   I am working on  perovskites materials containing 3d,4f atoms with
monoclinic
structure. When I have calculate using GGA functional, there is no any
error at any k-points and then applying spin orbit coupling (SOC) using 50
k-points, it is   successfully converged without any error.
But, when increases the k-points greater than 50 kpoints (100,200,500...)
then error occurred in first cycle at Lapw2-step as follows:
"semicore band range too large"

Would you please suggest me, how to remove this error?

Thank you very much in advance for your kind help!!

Best Regards,
Dinesh Yadav
Tribhuvan University
Kathmandu, Nepal.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20181025/97c20da8/attachment.html>


More information about the Wien mailing list