[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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