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RE: [abinit-forum] PP for Ga with 3d as valence


Chronological Thread 
  • From: <michel.cote@umontreal.ca>
  • To: <forum@abinit.org>
  • Subject: RE: [abinit-forum] PP for Ga with 3d as valence
  • Date: Wed, 2 Oct 2002 11:11:24 -0400


Dear Thomas,

> >I recently did some calculations for GaAs and I had to
> generated a Ga
> >pseudo with 3d electrons. I copy below my notes on this
> problem. I can
> >send you the pseudo to your personal address, I don't want to fill
> >everyone mailbox unnecessary.
>
> Thanks a lot. A stupid question: With 3d electrons as core or
> as valence
> electrons. This is not clear for me with your description. I
> need them as
> valence in order to have reasonable results for GaN calculations.
>

Sorry for the confusion. In the pseudopotential that I used, the d electrons
are treated in the core, so they are not treated as valence electrons. I have
also calculated the lattice parameter for GaN and I got a error of 1.3% with
this pseudo and a N pseudo that has a d channal.

Michel



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