[gpaw-users] problems with ase.wannier

[Torsten Hahn]

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? 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.