[Pw_forum] Ti pseudopotential

Helen helen at fh.huji.ac.il
Mon Feb 25 09:56:49 CET 2008

I have a question about example 10, which does calculations on PbTiO_3. The number of valence electrons specified is 25,  nbnd=25, corresponding to a Ti cation (4s2 3d1) and the Ti pseudopotential , Ti.vdb.UPF also states that it is generated for the cation, 
Wavefunctions         nl  l   occ
                            3S  0  2.00
                            3P  1  6.00
                            4S  0  2.00
                            3D  2  1.00
Giving 11 valence electrons corresponding to 4s2 3d1. 
THough in the same file it states 
   12.00000000000      Z valence
Is the calculation really being carried out for  PbTiO_3 with a titanium cation and the rest neutral atoms? IF so why? Or is there something I am misunderstanding about how the pseudopotential and run file are made?
Thank you,
Dr. Helen Eisenberg,
Fritz Haber Center,
Hebrew University
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