Regarding nk* and nq*

[wangshaofei18]

I also have this question?
can you tell me how you fixed it?
Thanks a lot!

[hlee]

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