[gpaw-users] GPAW tutorial

[Jens Jørgen Mortensen]

On Wed, 2010-04-14 at 12:15 -0500, Daniel Torres wrote:
> Guys! the idea of having the cell parameter with just a simple command 
> line is awesome. Some comments:
> 1. Would it be nice to be able to select the number of point the user 
> wants in the quadratic regression. I noticed that 5 was used as a default.

That would be useful.  Do you have a suggestion for how to specify this?

> 2. Would it be nice to be able to see the py file that the command 
> generates.

It doesn't generate a py file.  The code is currently here:

 https://trac.fysik.dtu.dk/projects/gpaw/browser/trunk/tools/gpaw

https://trac.fysik.dtu.dk/projects/gpaw/browser/trunk/gpaw/utilities/bulk2.py

>  In the same way, a general user would like to see the fitted 
> data, in order to know by himself if the quadratic correlation is good.

There should be a traj file that you can look at with ag (then choose
Tools -> Bulk Modulus).  The fit is not quadratic, it's this function:

  https://wiki.fysik.dtu.dk/ase/ase/utils.html#equation-of-state

> 3. Would it be even more nice to have a database with the experimental 
> values. I mean, we all use a initial guess from webelements. GPAW could 
> automatically use this values as initial guess.

That would be nice.  You can also find those numbers here:

>>> from ase.data import *
>>> reference_states[atomic_numbers['Ni']]
{'a': 3.52, 'symmetry': 'fcc'}

> These are just suggestions.

Thanks,
JJ

> Best regards
> Janne Blomqvist wrote:
> > Jens Jørgen Mortensen wrote:
> >   
> >> 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:
> >>>       
> >>>> 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!
> >>     
> >
> > Would it be possible to generate, say,
> >
> > https://wiki.fysik.dtu.dk/gpaw-VERSION/
> >
> > trees, so that people using the stable versions can easily refer to the 
> > documentation of whatever version they're using?
> >
> > PS: And same for ASE as well, though ASE seems to be quite mature at 
> > this stage and thus doesn't have so many incompatible changes.
> >
> >   
> 
> _______________________________________________
> gpaw-users mailing list
> gpaw-users at listserv.fysik.dtu.dk
> https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users