[gpaw-users] Plotting HOMO LUMO from LCAO mode

[Jens Jørgen Mortensen]

On 26-04-2012 14:29, Glenn Jones wrote:
> 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 "<stdin>", 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?

I would say it's a bug, but this should work:

calc = GPAW('my-lcao-calculation.gpw')
calc.set_positions()
calc.get_pseudo_wave_function(band=10)

Jens Jørgen

> 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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