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<DIV><FONT face=Arial size=2>Hello,</FONT></DIV>
<DIV><FONT face=Arial size=2>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,
</FONT></DIV>
<DIV><FONT face=Arial
size=2>Wavefunctions nl
l occ<BR></FONT><FONT face=Arial size=2>
3S 0 2.00<BR>
3P 1
6.00<BR>
4S 0
2.00<BR>
3D 2 1.00</FONT></DIV>
<DIV><FONT face=Arial size=2>Giving 11 valence electrons corresponding to 4s2
3d1. </FONT></DIV>
<DIV><FONT face=Arial size=2>THough in the same file it
states </FONT></DIV>
<DIV><FONT face=Arial size=2>
12.00000000000 Z valence</FONT></DIV>
<DIV><FONT face=Arial size=2>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?</FONT></DIV>
<DIV><FONT face=Arial size=2>Thank you,</FONT></DIV>
<DIV><FONT face=Arial size=2>Dr. Helen Eisenberg,</FONT></DIV>
<DIV><FONT face=Arial size=2>Fritz Haber Center,</FONT></DIV>
<DIV><FONT face=Arial size=2>Hebrew University</FONT></DIV></BODY></HTML>