[Wien] SCF 1st cycle keeps on running at LAPW2 and doesn't go further

Laurence Marks L-marks at northwestern.edu
Tue Mar 20 11:33:32 CET 2012

Are youbusibg mpi versions?

Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
 On Mar 20, 2012 3:40 AM, "Masood Yousaf" <masoodyousaf1 at yahoo.com> wrote:

> 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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