[Wien] (no subject)

[Peter Blaha]

What is the name of your directory ?
Is it really 120128.admin1   ?

You need to have  files  case.rsp case.rspup case.rspdn, where
case is the same as your name of the directory.

If these files are missing,    x lstart   will generate them again.

Yin Wanjian schrieb:
> Dear Wien2K users,
>  
>     I am running new wien version 09.1 on a HP cluster machine with 
> Linux operating system, fortran compiler pgi5.1.
>  
>     I want to do structural relaxation with spin-polarization.
>  
>     The program always stop after the first ionic motion and the 
> last few lines in *.dayfile are
>  
>  >   lapw1  -c -up -p    (11:17:55) starting parallel lapw1 
> at Tue July 7 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 version of *clmaddsub* is needed. 
> But I think it may be updated
> in new WIEN2K_09.1 version. If I was wrong, where could 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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-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
-----------------------------------------