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Re: [abinit-forum] ACCURACY in calculation


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  • From: "Javier Torres" <javier.torres@unito.it>
  • To: forum@abinit.org
  • Subject: Re: [abinit-forum] ACCURACY in calculation
  • Date: Tue, 22 Jul 2008 19:59:57 +0200 (CEST)
  • Importance: Normal

Hi Enrico,

Yes, you're right. The variables ecut and k-mesh are somehow dependent.
However, you can optimize both parameters independently. I suggest you to
choose first a dense enough k-mesh in the reciprocal space taking into
consideration the properties you want to study: DOS, band structure,
electro-phonon coupling, vibrational frequencies, etc, then test the
convergence regarding ecut.

Hope I could help.

Cheers

--
********************************
F. Javier Torres, PhD
Department of Chemical
and Environmental Engineering
University of Arizona
1133 E James E Rogers Way
Tucson, AZ 85721
USA
********************************





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