[Wien] EFERMI OUT OF ENERGY RANGE

Jinjan Ren ren at uni-muenster.de
Tue Sep 6 16:40:34 CEST 2011


Hi Laurence Marks:
             I have to thank you again. Because with your suggestions, now the
             calculation is finished without problem.
Best,
Jinjun





 wrote on 2011-09-06:
> I meant do "cat $WIENROOT/VERSION"

> On Tue, Sep 6, 2011 at 8:42 AM, Laurence Marks
> <L-marks at northwestern.edu> wrote:
> > Sorry, but my parameters will almost certainly not help you; as I
> > said
> > there have been so many improvements that the version you are using
> > is
> > almost certainly obsolete and probably has many bugs.

> > Do "cat /opt/Virgin_10.1/VERSION". For the current version the
> > output
> > is something like
> > WIEN2k_11.1 (Release 14/6/2011)

> > I would guess that your version is 2004 vintage or older -- look in
> > http://www.wien2k.at/reg_user/updates/

> > On Tue, Sep 6, 2011 at 8:23 AM, Jinjan Ren <ren at uni-muenster.de>
> > wrote:
> >> 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
> >> _______________________________________________
> >> 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




> --
> 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


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