[gpaw-users] how to calculate a bandstructure?

[Marcin Dulak]

On 11/10/2014 07:34 PM, Predrag Lazic wrote:
> Hi I am trying to calculate bandstructure using gpaw, and I am 
> following the script from the 2014 Summer school tutorial
> namely:
>
> https://wiki.fysik.dtu.dk/gpaw/exercises/band_structure/bands.html
>
> and in particular I am trying to run a provided script:
>
> https://wiki.fysik.dtu.dk/gpaw/_downloads/bandstructure.py
>
> I use the gpaw 0.10.0.11364
> and ASE is 3.8.1.3440
>
> what I get is, after running python bandstructure.py
>
> --------------------------
> Traceback (most recent call last):
>   File "bandstructure.py", line 29, in <module>
>     convergence={'bands': 8})
>   File 
> "/home/plazic/GPAW/gpaw-0.10.0.11364/build/lib.linux-x86_64-2.7/gpaw/paw.py", 
> line 108, in __init__
>     self.set(**kwargs)
>   File 
> "/home/plazic/GPAW/gpaw-0.10.0.11364/build/lib.linux-x86_64-2.7/gpaw/paw.py", 
> line 207, in set
>     raise TypeError("Unknown keyword argument: '%s'" % key)
> TypeError: Unknown keyword argument: 'symmetry'
> ----------------------------
>
> I change the line 28 of the script from
> symmetry='off'
you need GPAW trunk in order to use the symmetry keyword.
Note that more exercises will require GPAW trunk.
> to
> usesymm=False
use: usesymm=None

Best regards,

Marcin
>
> then I get
> -----------------------------
> Traceback (most recent call last):
>   File "bandstructure1.py", line 42, in <module>
>     calc.get_potential_energy()
>   File 
> "/home/plazic/GPAW/gpaw-0.10.0.11364/build/lib.linux-x86_64-2.7/gpaw/aseinterface.py", 
> line 38, in get_potential_energy
>     self.calculate(atoms, converge=True)
>   File 
> "/home/plazic/GPAW/gpaw-0.10.0.11364/build/lib.linux-x86_64-2.7/gpaw/paw.py", 
> line 241, in calculate
>     self.initialize(atoms)
>   File 
> "/home/plazic/GPAW/gpaw-0.10.0.11364/build/lib.linux-x86_64-2.7/gpaw/paw.py", 
> line 443, in initialize
>     kd.set_symmetry(atoms, setups, magmom_av, par.usesymm, N_c, world)
>   File 
> "/home/plazic/GPAW/gpaw-0.10.0.11364/build/lib.linux-x86_64-2.7/gpaw/kpt_descriptor.py", 
> line 197, in set_symmetry
>     self.bz2bz_ks) = self.symmetry.reduce(self.bzk_kc, comm)
>   File 
> "/home/plazic/GPAW/gpaw-0.10.0.11364/build/lib.linux-x86_64-2.7/gpaw/symmetry.py", 
> line 181, in reduce
>     sym_k[k] = np.where(bz2bz_ks[bz2bz_k[k]] == k)[0][0]
> IndexError: index out of bounds
> ----------------------------------
>
>
> any help would be very appreciated.
>
> Thanks a lot.
>
> Predrag Lazic
>
>
>
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