[gpaw-users] spin dependent transport error

[Torsten Hahn]

Dear all,

i get the following error every time i try to do a spin-polarized calculation:

  File "/home/hahn/lib/python/gpaw/transport/calculator.py", line 486, in initialize_transport
    self.copy_mixer_history(calc)	
  File "/home/hahn/lib/python/gpaw/transport/calculator.py", line 760, in copy_mixer_history
    self.get_hamiltonian_initial_guess()                
    self.get_hamiltonian_initial_guess()                
  File "/home/hahn/lib/python/gpaw/transport/calculator.py", line 678, in get_hamiltonian_initial_guess
  File "/home/hahn/lib/python/gpaw/transport/calculator.py", line 678, in get_hamiltonian_initial_guess
    mixer0.nt_iG = mixer.nt_iG[:]
AttributeError: MixerDif instance has no attribute 'nt_iG'
GPAW CLEANUP (node 57): <type 'exceptions.AttributeError'> occurred.  Calling MPI_Abort!


Here is the script:

system = read('system.traj', -1)
system.set_pbc((True,True,True))

imm = system.get_initial_magnetic_moments()
mnidx = system.get_chemical_symbols().index('Mn')
imm[mnidx] = -1.0
system.set_initial_magnetic_moments(imm)

pl_atoms1 = range(90)
pl_atoms2 = range(207, 297)
pl_cell1 = np.diag(system.cell)
pl_cell1[2] = 7.067
pl_cell2 = pl_cell1

t = Transport(h=0.22,
              xc='PBE',
              basis={  'Au': 'sz(dzp)',
                        'H': 'dzp',
                        'C': 'dzp',
                        'N': 'dzp',
                       'Mn': 'dzp'},
              kpts=(1, 1, 1),
              occupations=FermiDirac(0.1),
              mode='lcao',
              spinpol=True,
              poissonsolver=PoissonSolver(relax='GS', nn=2),
              mixer=MixerDif(0.01, 5, weight=100.0),
              pl_atoms=[pl_atoms1, pl_atoms2],
              pl_cells=[pl_cell1, pl_cell2],
              pl_kpts=[1, 1, 15],
              extra_density=True,
              analysis_data_list=['tc'],
              edge_atoms=[[ 0, 89],[0 , 296]],
              mol_atoms=range(90, 207),

)
system.set_calculator(t)
# calculate_iv(v_limit=3.0, num_v=16)
t.calculate_iv(0.0, 1)