[gpaw-users] GPAW tutorial

[Jens Jørgen Mortensen]

On Tue, 2010-04-13 at 12:19 +0200, Robert Pennington wrote:
> On 13-Apr-10, at 12:01, gpaw-users-request at listserv.fysik.dtu.dk wrote:
> 
> > Message: 2
> > Date: Mon, 12 Apr 2010 16:38:19 -0500
> > From: Daniel Torres <drangel at anl.gov>
> > Subject: [gpaw-users] GPAW tutorial
> > To: gpaw-users at listserv.fysik.dtu.dk
> > Message-ID: <4BC392CB.1090302 at anl.gov>
> > Content-Type: text/plain; charset=ISO-8859-1; format=flowed
> > 
> > Guys!
> > I guess the line
> > 
> > gpaw Fe -x bcc --cubic -a 2.84 -M 2.3 --xc=PBE --kpts=8,8,8 --h=0.18 --fit
> > in
> > 
> > https://wiki.fysik.dtu.dk/gpaw/tutorials/lattice_constants/lattice_constants.html
> > does not work with the latest GPAW release? It would be nice to have an
> > updated version of the Tutorial section on the GPAW website.
> > 
> 
> The syntax has changed - instead of --kpts=8,8,8 --h=0.18 --fit, try using -k 8,8,8 -g 0.18 -O. I'm not sure if that'll do everything, but it should help somewhat. The help for that command is "gpaw -h".

Actually, "-k 8,8,8 -g 0.18 -O" works for GPAW version 0.6, but the
tutorial uses the new syntax from the latest development version of
GPAW.  Yes, it's a bit of a mess!

JJ

> Sincerely,
> Robert Pennington
> 
> - PhD Student, Center for Electron Nanoscopy, Technical University of Denmark
> DTU Cen						office: +45 4525 6494
> Rm. 118, Bld. 307, Fysikvej		
> DK-2800 Kgs. Lyngby, Denmark	
> 
> 
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