[Wien] EFERMI OUT OF ENERGY RANGE

[Jinjan Ren]

Dear Laurence Marks:
       Thank you very much for your suggestion. Yes I have already transfered
       your email to him. So what RMT, RKMAX and evergy parameter have you
       set? can you send me your structure file and input file?  If possible I
       want to try the calculation with your parameter.
Best,
Jinjun Ren



 wrote on 2011-09-06:
> Aha! The version you are using probably has many bugs in it. I
> suspect
> that you may even be using "BROYDEN" mixing which is very obsolete.

> Wien2k is not expensive -- ask your advisor to provide you with the
> funding to download a current version.

> I ran your case briefly, using -8 in lstart (to avoid the Al core
> states leaking out) and I have no problems.

> On Tue, Sep 6, 2011 at 7:14 AM, Jinjan Ren <ren at uni-muenster.de>
> wrote:
> > Dear Laurence Marks:
> >            Thanks for your suggestions.  My version of wien2k is
> > the eldest
> >            one. I have started again after changing the RKMAX. But
> > I have not
> >            changed RMT.
> > Best,
> > Jinjun Ren


> >  wrote on 2011-09-06:
> >> 1. What version of Wien2k are you using? TEMPS has been in for
> >>    many
> >> years, and if you are using a very old version nobody can help
> >> you.
> >> 2. Did you start again after changing the RKMAX and RMT, i.e.
> >> init_lapw or the same via the web?
> >> 3. Put the attached file in $HOME/bin, do "chmod a+x
> >>    $HOME/bin/Check"
> >> then run from a terminal "Check" and post the output.

> >> On Tue, Sep 6, 2011 at 3:58 AM, Jinjan Ren <ren at uni-muenster.de>
> >> wrote:
> >> > Dear Laurence Marks:
> >> >                Thanks for your suggestions. I have set the RKMAX
> >> > to
> >> > 5.5 and
> >> >                used TEMP instead of TETRA (no TEMPS in our
> >> > wien2k).
> >> > But it
> >> >                still stop due to error:
> >> > The error information is:


> >> --
> >> Laurence Marks
> >> Department of Materials Science and Engineering
> >> MSE Rm 2036 Cook Hall
> >> 2220 N Campus Drive
> >> Northwestern University
> >> Evanston, IL 60208, USA
> >> Tel: (847) 491-3996 Fax: (847) 491-7820
> >> email: L-marks at northwestern dot edu
> >> Web: www.numis.northwestern.edu
> >> Research is to see what everybody else has seen, and to think what
> >> nobody else has thought
> >> Albert Szent-Gyorgi
> > _______________________________________________
> > Wien mailing list
> > Wien at zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien




> --
> Laurence Marks
> Department of Materials Science and Engineering
> MSE Rm 2036 Cook Hall
> 2220 N Campus Drive
> Northwestern University
> Evanston, IL 60208, USA
> Tel: (847) 491-3996 Fax: (847) 491-7820
> email: L-marks at northwestern dot edu
> Web: www.numis.northwestern.edu
> Research is to see what everybody else has seen, and to think what
> nobody else has thought
> Albert Szent-Gyorgi
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien