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GaN example input


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  • From: Paul Fons <paul-fons@aist.go.jp>
  • To: forum@abinit.org
  • Subject: GaN example input
  • Date: Wed, 31 Aug 2005 09:05:29 +0900

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


  • GaN example input, Paul Fons, 08/31/2005

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