[Wien] Res: problems with version of wien2k_08

[Luiz Cláudio Carvalho]

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
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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
Commission on Electron Diffraction of IUCR
www.numis.northwestern.edu/IUCR_CED
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