[gpaw-users] how to calculate a bandstructure?

[Predrag Lazic]

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'
to
usesymm=False

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