[Wien] EFERMI OUT OF ENERGY RANGE

[Laurence Marks]

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
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>



-- 
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