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[david.hendry@mandmd.com.au]

Hello,

I'm attempting to simulate the dielectric properties of Fe doped TiO2.  I'm 
using the Teter "extended norm conserving" psps for Ti and O.  Undoped this 
gives reasonable results.  However, when doped (replacing a fraction of Ti 
with Fe in a supercell), response functions will not converge for any choice 
of available Fe pseudopotential.  Geometry relaxation does work.  As an 
extended norm conserving psp does not exist for Fe, are there any general 
rules for mixing different kinds of psps?  Should I look into creating a 
custom psp?

Thanks,

David.