[gpaw-users] Problem with LCAO/dzp and Indium

[Kristen Kaasbjerg]

Hi

I have bumped into problem when using the LCAO mode with
a dzp basis for InAs. I get the following error message when trying to
run a calculation:

  File "lattice_constant.py", line 34, in ?
    e0 = atoms.get_potential_energy()
  File "/home/niflheim/kkaa/ase/ase/atoms.py", line 516, in 
get_potential_energy
    return self._calc.get_potential_energy(self)
  File "/home/niflheim/kkaa/gpaw/gpaw/aseinterface.py", line 33, in 
get_potential_energy
    self.calculate(atoms, converge=True)
  File "/home/niflheim/kkaa/gpaw/gpaw/paw.py", line 218, in calculate
    self.initialize(atoms)
  File "/home/niflheim/kkaa/gpaw/gpaw/paw.py", line 509, in initialize
    self.wfs = LCAOWaveFunctions(lcaoksl, *args)
  File "/home/niflheim/kkaa/gpaw/gpaw/wavefunctions/lcao.py", line 23, 
in __init__
    self.tci = NewTCI(gd.cell_cv, gd.pbc_c, setups, kd.ibzk_qc, kd.gamma)
  File "/home/niflheim/kkaa/gpaw/gpaw/lcao/overlap.py", line 656, in 
__init__
    self.calculate_expansions()
  File "/home/niflheim/kkaa/gpaw/gpaw/lcao/overlap.py", line 684, in 
calculate_expansions
    l_Ij, phit_Ijq)
  File "/home/niflheim/kkaa/gpaw/gpaw/lcao/overlap.py", line 516, in 
calculate_expansions
    tsoe = calc.calculate_expansions(l1_j, f1_jq, l2_j, f2_jq)
  File "/home/niflheim/kkaa/gpaw/gpaw/lcao/overlap.py", line 479, in 
calculate_expansions
    oe = self.transformer.calculate_overlap_expansion(a_q, la, lb)
  File "/home/niflheim/kkaa/gpaw/gpaw/lcao/overlap.py", line 447, in 
calculate_overlap_expansion
    a_g = (8 * fbt(l, a_q * k1**(-2 - lmax - l), self.k_q, R) /
  File "/home/niflheim/kkaa/gpaw/gpaw/lcao/overlap.py", line 96, in fbt
    g += (dr * 2 * m * k**(l - n) *
IndexError: list index out of range



Kristen