[Wien] EFERMI OUT OF ENERGY RANGE

[Laurence Marks]

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