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

[Claudio Lee]

Dear Torsten and Stefan,
Thank you for your comments. 
Unfortunately, there is nothing better after that.
After I removed "$" in if ( "$so" == "-so" && -s
$file.dmatud ) from Tortsen's suggestion the error
happends exactly the same as its before.
Regarding to Stefan's comments:
First I run "runsp_lapw -i 2", and then with *.inorb 
and *.indmc have been prepared, I run
             x lapwdm -up -c
             x lapwdm -dn -c
(these two executions give me *dmatup and *dmatdn),
 after that there are not any errors when I run
             x -orb -up -c
             x -orb -dn -c
But the trouble happends  when I use "runsp_lapw -orb"

Do you have any ideas? Please help me!

 
             

  
--- Torsten Andersen <thor at physik.uni-kl.de> wrote:
> 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/ 
> 
> 
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