[Wien] A simple question
evle at msn.com
Thu Mar 24 17:13:49 CET 2005
Dear wien users:
I am a beginer of wien.I am studying how to do a spin orbit
calculation.I need to edit the case.inso file and have to add a p-1/2 LO
for Pb.It is said form the case.in1 file.However,I cannot find the LO for
l=1,ie. the p-1/2 LO (just one APW or LAPW).My question is how to find it?
If i set the p-1/2 zero or increase the E_max,the result is bad.
I did a claculation(no SO) with -in1new,from the scf file I can add a p
LO by hand and the scf is quite well convengence.I dont know whether it is
right to use it?Thanks very much and appreciate your suggestion.
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