[Wien] SCF 1st cycle keeps on running at LAPW2 and doesn't go further
Masood Yousaf
masoodyousaf1 at yahoo.com
Tue Mar 20 09:40:24 CET 2012
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
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