[Wien] Spin Orbit

[Javad Hashemifar]

Dear Stefaan,
Thanks for your kind help.
Bests,
Javad


--- Stefaan Cottenier <Stefaan.Cottenier at fys.kuleuven.ac.be> wrote:
> 
> > 4.run[sp]_lapw -so
> > my question is that last step should be run up to proper convergency
> > or just
> > one iteration is enough (however DIS jumps!!)
> 
> To convergence! (non-selfconsistent SO-coupling corrections were done 
> long ago, when computer facilities did not allow to go to convergence).
> 
> If initso reduces the symmetry, then it is better to start directly 
> with that reduced symmetry also for the calculations without spin-
> orbit. You loose some time there, but it will give you a much smaller 
> charge distance at the beginning of cycle with -so, and it allows to 
> see in a cleaner way how e.g. the energy is affected by including spin-
> orbit.
> 
> Don't forget that you should test the stability of your results with 
> respect to Emax. Often Emax=3.0 or (much) more is needed.
> 
> Stefaan
> 
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=====
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Javad Hashemifar                                      phone : ++49-30-8413 4804
Permanent : Physics Department, Isfahan University of Technology, Isfahan, Iran
Current : Fritz-Haber-Institut der MPG, Faradayweg 4-6, D-14195 Berlin, Germany
e-mails:  hashemi at fhi-berlin.mpg.de          &          hashemifar at ph.iut.ac.ir
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