[Wien] Asking again ~(-_-)~ ORB calculation error

[Torsten Andersen]

Dear Claudio.

Well, I actually thought this one was for another person to answer, but 
here is my guess at what is wrong. It is possibly an incompatibility in 
runsp_lapw, since your output from the run on the Sun ends with "if - 
badly formed number". I guess it is the quotations around $so in the 
if-construct right after "total_exec orb -dn $para" that should be 
removed, but 100% sure I can not be. Please try it and tell us the result.

Best regards,
Torsten Andersen.

Claudio Lee wrote:
> One more try!
> 
>  Dear wien-users,
>  Everything is going very well if I use "runsp_lapw 
>  -orb -i 5" from my PC (running wien2k from 
>  excecutable files). If however, I run "runsp_lapw 
>  -orb -i 5" from my SUN system (which has been
>  installed the latest version wien2k) then the error
>  occurs after the orb -dn step. 
>  In the .dayfile it looks like:
>  ====
> start       (Sun Aug 10 19:44:53 BST 2003) with lapw0
> (3/20 to go)
>    lapw0       (19:44:53) 5.4u 0.0s 0:06 92% 400+5014k
>     lapw1  -up          (19:44:59) 19.4u 0.3s 0:20 98%
> 
> 
>>  lapw1  -dn          (19:45:20) 19.4u 0.4s 0:20 98%
>>  lapwso -up -orb     (19:45:41) 4.2u 0.1s 0:04 90% 
>>  lapw2 -c -up -so    (19:45:46) 8.7u 0.4s 0:09 94% 
>>  lapw2 -c -dn -so    (19:45:56) 8.6u 0.4s 0:09 95% 
>>  lapwdm -up  -so -c  (19:46:06) 0.6u 0.1s 0:01 70% 
>>  lcore -up   (19:46:08) 0.1u 0.0s 0:00 34% 87+279k 
>>  lcore -dn   (19:46:09) 0.1u 0.0s 0:00 32% 94+287k
> 
> w
> 
>>  mixer       (19:46:11) 0.0u 0.0s 0:00 100%
> 
> 344+168k 
> :ENERGY convergence:  0 0 0
> :CHARGE convergence:  0 0.0000001 0.4101509
> 2/19 to go
> 
> 
>>  lapw0       (19:46:12) 5.4u 0.1s 0:05 93%
> 
> 475+4996k 
> 
>>  orb -up     (19:46:19) 0.0u 0.0s 0:00 100%
> 
> 344+156k 
> 
>>  orb -dn     (19:46:19) 0.0u 0.0s 0:00 100% 0+0k  
> 
> ====
> 
>>And in the .err file it looks like:
>>===
>>hup: Command not found.
>>STOP  LAPW0 END
>>STOP  LAPW1 END
>>STOP  LAPW1 END
>>STOP  LAPW2 END
>>STOP  LAPW2 END
>>STOP LAPWDM END
>>STOP LAPWDM END
>>STOP  CORE  END
>>STOP  CORE  END
>>STOP  MIXER END
>>hup: Command not found.
>>STOP  LAPW0 END
>>STOP  ORB   END
>>STOP  ORB   END
>>if: Badly formed number.
>>===
> 
> *.inorb file
> ===
>  1  1  0                     nmod, natorb, ipr
> PRATT  1.0                    BROYD/PRATT, mixing
>   1 1 2                          iatom nlorb, lorb
>   0                              nsic 0..AFM, 1..SIC, 
>    0.40 0.04                      U J
> ==
> and *.indmc file
> ===
> -9.                      Emin cutoff energy
>  1                       number of atoms for which ..
>  1  1  2      index of 1st atom, number of L's, L1
>  0 0             r-index, (l,s)index
> ====
>  I  dont know what is the point that makes this
>  error.
>  If anyone knows this problem please help me.
>  
>  Thank you very much in advance.
>  
>  Claudio.
>  
> 
> 
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-- 
Dr. Torsten Andersen                     TA-web: http://deep.at/myspace/
AG Hübner, Department of Physics, Kaiserslautern University, and
Condensed Matter Theory Group, Department of Physics, Uppsala University
Web: http://www.fysik4.fysik.uu.se/         http://www.physik.uni-kl.de/