[Wien] An error while performing SCF

[Muhammad Sajjad]

Dear  Pieper
Yes I have "show dayfile". i m using w2web. YES I have successfully
completed my calculations with this system but i used wien2k version 8. No
error appears in initialization. one more thing, I have run same SCF on
wien2k version 8 and it is finished successfully. I am running spin
polarized calculations. In this case Lattice constant is 6.109 A.Kindly
help me to solve this problem.
Regards
M. Sajjad


On Fri, Apr 19, 2013 at 12:31 AM, pieper <pieper at ifp.tuwien.ac.at> wrote:

> Dear Sajjad,
>
> you still is next to no information - I doubt anybody can help you.
>
> One of the first things you should do is take a look into the dayfile (if
> you use w2web its in the utilities menu).
>
> Did you succeed with any calculations on your Lenovo laptop?
> -->If no, try TiC, following the UG until it works.
>
> -->If yes, did you succeed to run a SCF with that struct file? Maybe in a
> fresh directory (new case)?
>
>    -->>If no, did you use w2web? At least for the setup? Were there any
> errors/warnings during initialization?
>
>    -->>If yes, what did you change after the successful run?
>
> I am a little suspicious about you mentioning 'lapw2c': Is this a complex
> case (magnetic or without inversion)?
>
> Best luck,
>
> Martin Pieper
>
> On Thu, 18 Apr 2013 23:51:18 +0800, Muhammad Sajjad <sajjadpu at gmail.com>
> wrote:
> > Respected members
> >
> > Sorry, some text was missing in the first mail. Please read the
> following
> > now.
> >
> > I am using wien2k_12 version. I tried to perform an SCF for a transition
> > metal doped CdTe for 25 percent doping concentration. My system is
> Lenovo
> > (laptop) core i5 with 4GB RAM.
> > When SCF starts,  it proceeds as
> > Show STDOUT
> >
> >  LAPW0 END
> >  LAPW1 END
> >  LAPW1 END
> > After this, SCF runs for long time on *lapw2c. *
> >
> > *When *I checked the error file, then found an error " error in lapw2"
> >
> > Please help me to overcome this problem.
> >
> > True Regards
> >
> > M. Sajjad
>
> --
> Dr. Martin Pieper
> Karl-Franzens University
> Experimentalphysik
> Universitätsplatz 5
> A-8010 Graz
> Austria
> Tel. +43-316-380-8564
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