[Wien] SCF 1st cycle keeps on running at LAPW2 and doesn't go further
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
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
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
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
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