[Wien] (no subject)

[E B Lombardi]

Hi
Try running min_lapw with the -noex switch min_lapw -sp -p -noex ...

If this workaround works, the problem is likely in the charge
extrapolation for spin-polarized cases.

Regards
Enrico


Yin Wanjian wrote:
> Dear Wien2K users,
>
> I am running new wien version09.1 on a HP cluster machine with Linux
> operating system, fortran compilerpgi5.1.
>
> I want to do structural relaxation with spin-polarization.
>
> The programalways stopafter thefirst ionicmotion and the lastfew lines
> in *.dayfileare
>
> > lapw1 -c -up -p (11:17:55) starting parallel lapw1 atTueJuly7
> 11:17:55 CST 2009
> -> starting parallel LAPW1 jobs at Sat May 30 11:17:55 CST 2009
> running LAPW1 in parallel mode (using .machines)
> 4 number_of_parallel_jobs
> comp124(1) 0.000u 0.000s 0.01 0.00% 0+0k 0+0io 0pf+0w
> comp4(1) 0.000u 0.000s 0.01 0.00% 0+0k 0+0io 0pf+0w
> comp7(1) 0.000u 0.000s 0.01 0.00% 0+0k 0+0io 0pf+0w
> comp5(1) 0.000u 0.000s 0.01 0.00% 0+0k 0+0io 0pf+0w
> ** LAPW1 crashed!
> 0.220u 0.340s 0:07.09 7.8% 0+0k 0+0io 20418pf+0w
> error: command /people/software/WIEN2K_09/lapw1cpara -up -c
> uplapw1.def failed
>
>
> It is noticed that the updstart.error file is:
>
> 'DSTART' - can't open unit: 81
> 'DSTART' - filename: 120128.admin1.rspup
> 'DSTART' - status: old form: formatted
>
> I can't find the file of 120128.admin1.rspup in my directory. What's
> wrong? by the way, I can do the atomic
> relaxation in non-spinpolarized case.
>
> I searched the old digest, maybe new versionof *clmaddsub* is needed.
> But I think it may be updated
> in new WIEN2K_09.1 version. If Iwas wrong, wherecould I get the new
> version?Your help will be
> much appreciated.
>
> Wanjian Yin
> Ph. D Computational Physics
> Department of Physics
> Fudan University, Shanghai, China
>
>
>
>
>
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-- 
Dr E B Lombardi
Physics Department
University of South Africa
P.O. Box 392
UNISA 0003
Pretoria
South Africa

Tel: +27 (0)12 429 8654 / 8027
Fax: +27 (0)12 429 3643
E-mail: lombaeb at science.unisa.ac.za

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