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Re: [abinit-forum] Problems with PAW potential: band gap too big

From: "Guillaume Dumont" <dumont.guillaume@gmail.com>
To: forum@abinit.org
Subject: Re: [abinit-forum] Problems with PAW potential: band gap too big
Date: Mon, 2 Apr 2007 12:41:15 -0400
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Hi,

As far as I remember, a collegue and I had problem like yours using USPP for Gallium. The band gap of GaAs would vary greatly depending on the cutoff radius we used for the partial core corrections.

I suggest that you try atompaw instead. I never had any band gap problems with this code since the last release.

On 4/2/07, Pascal Rausch <rausch@physik.rwth-aachen.de> wrote:

Hi,

i created a germanium PAW potential using the USPP generator. Lattice
constant and bulk modulus are excellent, nevertheless the band gap is
too high! Has anybody an idea what could be the reason?

Pascal Rausch

--
Guillaume Dumont
=========================
guillaume.dumont.1@umontreal.ca
dumont.guillaume@gmail.com
(514) 341 5298
(514) 343 6111 ext. 13279

Re: [abinit-forum] TDDFT: a question on the kernel, Davide Sangalli, 04/01/2007
- Problems with PAW potential: band gap too big, Pascal Rausch, 04/02/2007
  - Re: [abinit-forum] Problems with PAW potential: band gap too big, Guillaume Dumont, 04/02/2007