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- 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
- RE: [abinit-forum] PP for Ga with 3d as valence, michel.cote, 10/02/2002
- <Possible follow-up(s)>
- RE: [abinit-forum] PP for Ga with 3d as valence, Thomas Maxisch, 10/02/2002
- Re: [abinit-forum] PP for Ga with 3d as valence, Martin Fuchs, 10/02/2002
- Re: [abinit-forum] PP for Ga with 3d as valence, Thomas Maxisch, 10/03/2002
- Re: [abinit-forum] PP for Ga with 3d as valence, Martin Fuchs, 10/02/2002
- RE: [abinit-forum] PP for Ga with 3d as valence, michel.cote, 10/02/2002
- Re: [abinit-forum] PP for Ga with 3d as valence, g930102, 10/03/2002
- Re: [abinit-forum] PP for Ga with 3d as valence, Vincenzo Fiorentini, 10/03/2002
- Re: [abinit-forum] PP for Ga with 3d as valence, Thomas Maxisch, 10/03/2002
- Re: [abinit-forum] PP for Ga with 3d as valence, Vincenzo Fiorentini, 10/03/2002
- Re: [abinit-forum] PP for Ga with 3d as valence, g930102, 10/06/2002
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