[Wien] Modify the supercell-structure file!

[Jeff Spirko]

On Tue, Oct 21, 2003 at 10:16:21AM +0200, Stefaan Cottenier wrote:
> >  STOP LSTART ENDS
> >  STOP
> > 15.2u 0.0s 0:27 55% 0+0k 0+1io 0pf+0w
> > Word too long

> Try to run this step with 'x lstart' and look in case.outputst. If 
> lstart did work before, then there is probably some input problem in 
> case.struct (or case.inst). Maybe the leakage suggested above ?

I think this is caused by the init_lapw script.  There is a section
which used to (WIEN2k_01) look like:
  set bb=`grep WARNING $file.outputst`
  if ( $#bb > 2 ) then
  echo "$bb"    # This line causes the failure
  endif
The newer versions of init_lapw replace this with
  set bb=`grep WARNING $file.outputst`
  if ( $#bb > 2 ) then
  grep WARNING $file.outputst
  endif
If the first form is still in the init_lapw file, your WIEN2k
distribution should be updated.

-- 
Jeff Spirko   spirko at lehigh.edu   spirko at yahoo.com   WD3V   |=>

http://spirko.blogspot.com/

The study of non-linear physics is like the study of non-elephant biology.

All theoretical chemistry is really physics;
and all theoretical chemists know it. -- Richard P. Feynman