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

[Jens Jørgen Mortensen]

On Fri, 2010-12-03 at 10:16 +0100, Kristen Kaasbjerg wrote:
> 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:

The problem is that the polarization function is of f-type.  Try with dz
basis or add "--gpaw=fprojectors=True" on the command line.

Jens Jørgen

>   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
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