[gpaw-users] problems with ase.wannier

[Jens Jørgen Mortensen]

On 27-04-2012 11:39, Torsten Hahn wrote:
> Hi there,
>
> it looks like there is a bug if you want to use the wannier class from ASE ( https://wiki.fysik.dtu.dk/ase/ase/dft/wannier.html ) together with gpaw in LCAO mode.
>
> Setting up a very simple calculation i get the error:
>
> ====
> Traceback (most recent call last):
>    File "wannier.py", line 36, in<module>
>      spin=1,
>    File "/Users/hahn/ase/ase/dft/wannier.py", line 375, in __init__
>      G_I=k0_c, spin=self.spin)
>    File "/Users/hahn/lib/python/gpaw/aseinterface.py", line 458, in get_wannier_localization_matrix
>      nextkpoint, G_c, nbands)
>    File "/Users/hahn/lib/python/gpaw/aseinterface.py", line 474, in get_wannier_integrals
>      self.wfs.initialize_wave_functions_from_restart_file()
> AttributeError: LCAOWaveFunctions instance has no attribute 'initialize_wave_functions_from_restart_file'
> GPAW CLEANUP for serial binary:<type 'exceptions.AttributeError'>  occured. Calling sys.exit()
> ===
>
> The error occurs only if i set "mode='lcao'" in the calculator. In fd-mode everything is fine. Is there a workaround?

Not a simple workaround.  It would be relatively simple to implement 
this if someone is interested in doing the work.

Jens Jørgen

>   If i understand it right https://wiki.fysik.dtu.dk/gpaw/epydoc/gpaw.lcao.projected_wannier-module.html this does nearly the same?
>
> Best regards,
> Torsten.
>
>
>
>
>
> _______________________________________________
> gpaw-users mailing list
> gpaw-users at listserv.fysik.dtu.dk
> https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users