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Re: PAW molecular dynamics

From: marc.torrent@cea.fr
To: forum@abinit.org
Subject: Re: PAW molecular dynamics
Date: Tue, 27 Sep 2005 16:49:24 +0200

This is a bug in v4.6.3: mkmem=0 is not compatible with PAW.
You have to wait for v4.6.4 (to be released this week).
There are other corrections for PAW in this future release.

Marc Torrent
CEA- Bruyeres-le-Chatel - France

# From: "Nuno A. G. Bandeira" <nuno.bandeira@ist.utl.pt>
# To: Abinit forum <forum@abinit.org>
# Subject: PAW molecular dynamics
# Date: Tue, 27 Sep 2005 15:33:13 +0100
# User-agent: Mozilla/5.0 (Windows; U; Windows NT 5.1; en-US; rv:1.7.11)
Gecko/20050728
>
>
>
>I tried to run this MD simulation and I got this cryptic error message:
>
>rwwf : BUG -
>Reading option of rwwf. One should have npw=npw1
>However, npw=19692, and npw1= 1.
>Action : contact ABINIT group.

PAW molecular dynamics, Nuno A. G. Bandeira, 09/27/2005
- <Possible follow-up(s)>
- Re: PAW molecular dynamics, marc . torrent, 09/27/2005
  - Re: [abinit-forum] Re: PAW molecular dynamics, Nuno A. G. Bandeira, 09/27/2005