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

[Laurence Marks]

I have some ideas what this might be, but to find it will take a
little work. There is a "bug" of some sort in lapw2 where one can get
a process running forever, but for me it has always been
irreproducible. It sounds like you may have a reproducible example,
which makes it possible to find it.

Are you reasonably familiar with fortran coding? If so I can give you
a number of steps to follow. If you are not please send the files from
"save_lapw" to my private email as a tar-gz file. (If the
case.clmsum/up/dn are not too large include them, otherwise don't.)
Also include details of exactly what you have done, i.e. the run_XX
commands.

N.B. I may not be able to reproduce it -- that is sometimes the case
if it depends upon the compiler/mpi version.

2012/3/20 Masood Yousaf <masoodyousaf1 at yahoo.com>:
> 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
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>



-- 
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