[Wien] A simple question

qiu evle 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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