[Pw_forum] Can USPP and NCPP be used together?

ruizhi zhang rui_zhi_zhang at yahoo.com
Fri Sep 22 13:40:09 CEST 2006


Dear all
   
  I want to calculate PMN, which contains Nb, Mg, Pb, O, within LDA.  However,  there is only norm-consevring pseudopotential(NCPP) for Mg.  There is ultrasoft pseudopotentials(USPP) for Pb, O, Nb,  i.e.  Pb.vdb.UPF, O.vdb.UPF(as used in example10) and Nb.vdb.UPF( which I generated using vanderbilt's code), 
  Can I use Mg's NCPP and other three's USPP together ?
   
  As a test, I modified Exampel10, changed the Pb.vdb.UPF to Pb.bz-bhs.UPF, and it gave good results, which is somewhat different from the result of original exampel. Can these result be considered reliable?
   
  Thanks in advance
   
  sincerely
  ruizhi zhang

 		
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