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Re: [abinit-forum] local density of state

From: "Guillaume Dumont" <dumont.guillaume@gmail.com>
To: forum@abinit.org
Subject: Re: [abinit-forum] local density of state
Date: Wed, 6 Sep 2006 12:22:14 -0400
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Hi,

We tried to perform similar calculations on much bigger systems (80 atoms or so) without success (we also had memory problems). But we found that the memory needed to perform the calculation was significantly decreased if one sets

mkmem 0

in the input file. Maybe this could help. I agree with Dr. Verstraete lowering the energy cutoff would probalby help. If you can't decrease your ecut below 80 Ha, you may be interested in generating optimized pseudopotentials with the Opium package, these psp's tend to have lower energy cutoffs than other norm-conserving pseudopotentials.

Hope this helps

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

local density of state, ghada ameereh, 09/04/2006
- Re: [abinit-forum] local density of state, Matthieu Verstraete, 09/04/2006
  - Re: [abinit-forum] local density of state, ghada ameereh, 09/06/2006
    - Re: [abinit-forum] local density of state, Matthieu Verstraete, 09/06/2006
      - Re: [abinit-forum] local density of state, Guillaume Dumont, 09/06/2006
        
        Re: [abinit-forum] local density of state, Matthieu Verstraete, 09/06/2006
  - two ways of calculating phonons, Pawel Scharoch, 09/07/2006
    - Re: [abinit-forum] two ways of calculating phonons, Konstantin Rushchanskii, 09/11/2006
      - Re: [abinit-forum] two ways of calculating phonons, Pawel Scharoch, 09/11/2006