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[abinit-forum] conductivity

From: Peter Zhilyaev <peterzhilyaev@gmail.com>
To: forum@abinit.org
Subject: [abinit-forum] conductivity
Date: Sun, 14 Feb 2010 23:20:53 +0300
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Dear All,

I'm trying to calculate conductivity with the help of ABINIT. I launched testing calculations for aluminum (Test v3/t79.in), with increased number of bands (20) and k-points (18x18x18 Monkhorst&Pack) in the input file. But, even with such increasing, the results I've obtained are in very bad agreement with experimental one and other ab-initio calculations (Knider et al./JPCM2007, they use Siesta code). Maybe I have to increase the number of bands and k-points more, the test example isn't good for calculations or it is necessary to use another pseudopotential (I use pspnc) .

Can you give me a tip about this problem?

Thank you all in advance!

Sincerely yours,

Peter Zhilyaev

[abinit-forum] conductivity, Peter Zhilyaev, 02/14/2010
- Re: [abinit-forum] conductivity, RECOULES Vanina, 02/15/2010
  - Re: [abinit-forum] conductivity, Peter Zhilyaev, 02/17/2010