[gpaw-users] Plotting HOMO LUMO from LCAO mode

[Glenn Jones]

Hi,
 
I am trying to plot the homo and lumo from a LCAO calculation.
However, keep running into the following error:

>>> calc.get_pseudo_wave_function(band=10)
Traceback (most recent call last):
  File "", line 1, in ?
  File "/users/gjones/lib64/python/gpaw/aseinterface.py", line 381, in
get_pseudo_wave_function
    pad=False)
  File "/users/gjones/lib64/python/gpaw/aseinterface.py", line 386, in
get_pseudo_wave_function
    psit_G = self.wfs.get_wave_function_array(band, kpt, spin)
  File "/users/gjones/lib64/python/gpaw/wavefunctions/base.py", line
379, in get_wave_function_array
    psit1_G = self._get_wave_function_array(u, myn)
  File "", line 471, in _get_wave_function_array
    self.basis_functions.lcao_to_grid(C_1M, psit_1G, q)
  File "/users/gjones/lib64/python/gpaw/lfc.py", line 1011, in
lcao_to_grid
    self.lfc.lcao_to_grid(C_M, psit_G, q)
AttributeError: BasisFunctions instance has no attribute 'lfc'

Is there a different command when running in LCAO mode to fd mode, or is
this a bug?
looking a the contents of mol.gpw, the wavefunction coefficients are
there is there a method to use these?
[gjones at blade LCAO_cct_tmp_acac_ben]$ tar -tf mol.gpw
AtomicNumbers
CartesianPositions
MagneticMoments
Tags
BoundaryConditions
UnitCell
PotentialEnergy
CartesianForces
BZKPoints
IBZKPoints
IBZKPointWeights
Projections
AtomicDensityMatrices
NonLocalPartOfHamiltonian
Eigenvalues
OccupationNumbers
PseudoElectronDensity
PseudoPotential
WaveFunctionCoefficients
info.xml


thanks,

Glenn



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