[gpaw-users] Eigensolver cg parallel problem

[Jun Yan]

Hi, developers,

     I have met a problem with eigensolver cg when I perform ground 
state calculation with parallel = {'domain':1, 'nband':N}.
The error is :
  File 
"/home/niflheim/juya/download/gpaw-7740/gpaw/eigensolvers/eigensolver.py", 
line 70, in iterate
  File "/home/niflheim/juya/download/dev-gpaw/gpaw/test/cg.py", line 70, 
in iterate_one_k_point
   
TypeError: unsubscriptable object

The following simple script can reproduce the error:

from ase.structure import bulk
from gpaw import GPAW

atoms = bulk('Al', 'fcc', a=4.043)
atoms.center()
calc = GPAW(h=0.2,
            kpts=(4,4,4),
            parallel={'domain':1,
                      'band':4},
            eigensolver='cg',
            idiotproof=False,  # allow uneven distribution of k-points
            xc='LDA')

atoms.set_calculator(calc)
atoms.get_potential_energy()

All the best,
Jun