[Wien] Spin-orbit computation

Lyudmila Dobysheva lyu at otf.pti.udm.ru
Sat Jul 22 15:54:29 CEST 2006


> My question is why run non-SO  first followed by SO.

Nothing bad in this, except wasting the computer time.
The SO calculation is much longer, so better to make a preliminary convergence 
first (and check that everything is o'k in your calculation!) and make a 
final convergence with SO.
So I'd make
(1) runsp_lapw -i 100 -ec 0.0001
that is, not so good convergence at the first stage.

Best wishes
  Lyudmila Dobysheva 
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