[Wien] Res: problems with version of wien2k_08

[Laurence Marks]

Sorry, I cannot read your mind. You have to be specific about the
problem with enough detail for us to help you.

On Tue, Jun 24, 2008 at 8:45 AM, Luiz Cláudio Carvalho
<lccfisica at yahoo.com.br> wrote:
> Dear Laurence
>
> I have calculated  run_lapw -ef 1.0 wien2K_06. And now I want to minize the
> positions in wien2k_08 because it have CLMINTER. I am having trouble with
> run lapw0.
>
> Luiz Cláudio
>
> ----- Mensagem original ----
> De: Laurence Marks <L-marks at northwestern.edu>
> Para: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
> Enviadas: Terça-feira, 24 de Junho de 2008 9:19:02
> Assunto: Re: [Wien] problems with version of wien2k_08
>
> If a job is taking 3 months to converge, almost certainly you are
> running the minimization with too high an accuracy. As suggested in
> the FAQ on minimization you should reduce the accuracy for
> minimization and only increase it later for the final calculation(s).
> For instance I typically use an RKMAX value such that RKMAX/min(RMT)
> is 2.5-3 for minimization and 1/4 or less the number of k-points. For
> instance, with 47 inequivalent atoms I would probably only use 1
> k-point and mpi.
>
> I would suggest that you run a single run, and check that it converges
> OK. You will probably want to run lstart again and x dstart -super
> (with -up/-dn if needed) to ensure that you have the relevant files
> setup for a minimization.
>
> On Tue, Jun 24, 2008 at 7:11 AM, Luiz Cláudio Carvalho
> <lccfisica at yahoo.com.br> wrote:
>> Dear all,
>>
>> I am having problems with the version wien2k_08. I run my job with 47
>> inequivalents atoms in unit cell. This job first run in version wien2k_06,
>> but this version no have the program CLMINTER that I need for minimization
>> positions. When I submit my job for to continue in new version I am having
>> problems with version format in case.clmsum and I see that struct change
>> the
>> format.
>>
>> This job spended tree months for to converge in energy. What can I do? To
>> run again in wien2k_08?
>>
>> thanks?
>>
>> L.Cláudio
>> ________________________________
>> Novos endereços, o Yahoo! que você conhece. Crie um email novo com a sua
>> cara @ymail.com ou @rocketmail.com.
>> _______________________________________________
>> 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
> Commission on Electron Diffraction of IUCR
> www.numis.northwestern.edu/IUCR_CED
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac..at/mailman/listinfo/wien
>
> ________________________________
> Novos endereços, o Yahoo! que você conhece. Crie um email novo com a sua
> cara @ymail.com ou @rocketmail.com.
> _______________________________________________
> 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
Commission on Electron Diffraction of IUCR
www.numis.northwestern.edu/IUCR_CED