Respected wien2k users I am facing an unsual problem while running different oxides material on wien2k with MBJ. But some of the oxides do not go further from LAPW2 -VRESP. It keeps on running but the process never ends . Similar oxides with similar structure are successfully executed with MBJ .I tried to adjust the different parameters but the first SCF cycle with MBJ keeps on running at LAPW2 . Can anyone Please help me and guide me what should I do to resolve this problem .
Very hopeful that someone will come out with a solution to my problem -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120320/aff9451b/attachment.htm>
