[Wien] EFERMI OUT OF ENERGY RANGE

[Laurence Marks]

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