[Wien] Spin-orbit computation

Atta-fynn, Raymond attafynn at uta.edu
Sat Jul 22 09:48:07 CEST 2006


Dear WIEN users,
 
It is clearly stated in the manual that to do Spin-orbit (SO) computation, 
one has to run a regular scf calculation, save the results, initialize SO, and  run 
the SO calculation, that is
 
(1) runsp_lapw -i 100 -ec 0.00001
(2) save results
(3) initso
(4) runsp_lapw -so -i 100 -ec 0.00001
 
My question is why run non-SO  first followed by SO. 
What is wrong with just initializing SO and going straight ahead 
with the SO calculation (that is just execute steps 3 and 4 and skip step 1).
 
Thanks
 
R. Atta-Fynn 
 
 
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