The ABINIT Users Mailing List ( CLOSED )

["Horacio Wagner Leite Alves" <hwlalves@ufsj.edu.br>]

Dear Paul,

if you are not in a hurry, I can send you my input files
the week before next, once I am in Bremen now, attending the nitride
conference. By the way, there are some hints to make Ga pseudopotentials,
because you must include the 3d electrons and, with this special feature,
depending on what you want to calculate, you will spend a lot of RAM mem(the
worst case is to use GW). Anyway, look for some hints given by C. G. van de
Walle and M. Fuchs(a PRB published around 1998 - I don't have this reference
in hands).

greetings,

Horacio W. LEITE ALVES
Departamento
de Ciências Naturais
Universidade Federal de São João del Rei
Caixa
Postal: 110 CEP: 36.300-000
São João del Rei - MG
Fone:
(55)(32)33.79.24.89
Fax: (55)(32)33.79.24.83

--------- Mensagem Original --------
De: forum@abinit.org
Para: "forum@abinit.org" <forum@abinit.org>
Assunto: [abinit-forum] GaN example input
Data: 30/08/05 23:58


I just finished getting abinit (serial and parallel versions) up
and running on my mac and I have been working through the tutorials.
As I have been to this point using CASTEP and ultrasoft
pseudopotentials, I was very interested in getting the equivalent
(PAW) under abinit. I am an XAFS person primarily and am using
abinit (and CASTEP) to relax lattice geometry around impurity sites
to compare with experimental near-edge data. I was curious if anyone
had any example input files for GaN that I might try out. PAW would
be great, but norm-conserving pseudopotentials would be fine too. I
would also very much like to learn more about core hole calculations
(it would be neat if there were example files for this). I noticed
there were core-hole pseudopotentials on the abinit site, but only a
few species were available (C and N only) and there were no
references or links to indicate how the potentials were generated.
For XAFS the presence of a core is, of course, essential. If anyone
has any hints on this, they would be gratefully received. For the
moment though, any example files would be most appreciated.

Paul

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