[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
  ruizhi zhang

Do you Yahoo!?
 Get on board. You're invited to try the new Yahoo! Mail.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20060922/bc6047b0/attachment.html>

More information about the users mailing list