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

[Kristen Kaasbjerg]

Jens Jørgen Mortensen wrote:
> 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
>
>   
Thanks, the command line option cured my problem.

Should one be careful when using a basis with f-type polarization function ?

Kristen

>>   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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>>     
>
>