Re: Regarding nk* and nq*
Posted: Tue Dec 28, 2021 5:38 am
I also have this question?
can you tell me how you fixed it?
Thanks a lot!
can you tell me how you fixed it?
Thanks a lot!
Dear wangshaofei18:
I need to know the details of your calculation, but usually this error occurs when the (slightly) symmetry-broken relaxed structure is used.
You can work around this error by following ywchoi's description at viewtopic.php?p=1694#p1694 .
Sincerely,
H. Lee