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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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- [abinit-forum] ACCURACY in calculation, Enrico, 07/22/2008
- Re: [abinit-forum] ACCURACY in calculation, Javier Torres, 07/22/2008
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