[gpaw-users] Re: gpaw-users Digest, Vol 3, Issue 8

[Robert Pennington]

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".

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