Re: [Wien] How to select the appropriate nband in hybrid functionals calculations

Hello, ​ There is probably an error message also in output.log. What is it? From: Wien on behalf of Yifan Ding Sent: Friday, May 14, 2021 5:31 PM To: wien Subject: [Wien] How to select the appropriate nband in hybrid functionals calculations Dear Wien2k

[Wien] error in hybrid functional calculations

Dear Wien2k developers?? I want to ask a question about the calculation error of hybrid functional by email. I am very sorry that I wrote the wrong name of the question. It appeared in "How to select the appropriate nband in hybrid functionals calculations"

[Wien] How to select the appropriate nband in hybrid functionals calculations

Dear Wien2k developers?? When I tried to do hybrid functional calculation (YS-PBE0) on h-BN monolayer which was set a 4*4*1 supercell including 30 B atoms and 34 N atoms?? all calculated attempts went wrong in the first loop. The following content comes from case.dayfile?? lcore