[Wien] optic and APW+lo

[Torsten Andersen]

This should be true for all systems that uses "local orbitals", whether 
they are with or without spin-orbit coupling, as only LAPW lo's are 
implemented.

Whether you have to run the SCF cycle again depends on how well your 
calculation is converged... if it is converged, it should not make a 
difference. If it is not converged, it will make a difference...

Best regards,
Torsten Andersen.

Victor Shaposhnikov wrote:
> Dear Wien users,
> 
> On Tuesday, September 23, 2003, 8:23:09 AM Torsten Andersen wrote:
> 
>>If  I  remember correct, "optic" only works with the LAPW basis set.
>>The  procedure to get correct results (also in the non-NaN cases) is
>>to  change case.in1c (STOP 1 should be changed to STOP 0, and CONT 1
>>to  CONT  0),  then rerun lapw1 (or lapw1c up and dn) and lapwso (if
>>you use spin-orbit) before running "optic".
> 
> 
> Does it true for all systems, even without spin-orbit coupling? If I'd
> like   to   calculate   optical   properties   of   the  system  after
> self-consistence  is  obtained  with  APW+lo,  is  it  enough  just to
> calculate   lapw1   with  corrected  .in1-file  or  I  need  to  rerun
> self-consistent  procedure  by run_lapw? I've tried that for bulk GaAs
> and rezulting matrix elements were different.
> 

-- 
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/