[gpaw-users] Fwd: Ti calculations with lcao

[Henrik Høgh Kristoffersen]

Hey

Replacing the Ti f-type polarization function with the V p-type  
polarization function makes it possible for me to do lcao calculations  
with Titanium.
Is that an ok thing to do?

best wishes Henrik


> Hey
>
> When I make calculations containing Titanium in lcao mode with dzp   
> basis I get an error.
> Changing Titanium to Zirconium doesn't help but changing it to Vanadium does.
>
> Best wishes Henrik
>
> The error is
>
>   ___ ___ ___ _ _ _
>  |   |   |_  | | | |
>  | | | | | . | | | |
>  |__ |  _|___|_____|  0.8.6423M
>  |___|_|
>
> User: hhk05 at hhk05lt2
> Date: Fri Jul  9 09:07:01 2010
> Arch: x86_64
> Pid:  2466
> Dir:  /home/hhk05/DFT/svn/gpaw/gpaw
> ase:   /home/hhk05/DFT/svn/ase/ase  version:  3.5.0
> numpy: /home/hhk05/DFT/python/lib/python/numpy
> units: Angstrom and eV
>
> Traceback (most recent call last):
>   File "/home/hhk05/Calc/temp/temp.py", line 14, in <module>
>     A.get_potential_energy()
>   File "/home/hhk05/DFT/svn/ase/ase/atoms.py", line 494, in   
> get_potential_energy
>     return self.calc.get_potential_energy(self)
>   File "/home/hhk05/DFT/svn/gpaw/gpaw/aseinterface.py", line 32, in   
> get_potential_energy
>     self.calculate(atoms, converge=True)
>   File "/home/hhk05/DFT/svn/gpaw/gpaw/paw.py", line 217, in calculate
>     self.initialize(atoms)
>   File "/home/hhk05/DFT/svn/gpaw/gpaw/paw.py", line 521, in initialize
>     self.wfs = LCAOWaveFunctions(lcaoksl, *args)
>   File "/home/hhk05/DFT/svn/gpaw/gpaw/wavefunctions.py", line 440,  
> in __init__
>     self.ibzk_qc, self.gamma)
>   File "/home/hhk05/DFT/svn/gpaw/gpaw/lcao/overlap.py", line 653, in __init__
>     self.calculate_expansions()
>   File "/home/hhk05/DFT/svn/gpaw/gpaw/lcao/overlap.py", line 681, in  
>  calculate_expansions
>     l_Ij, phit_Ijq)
>   File "/home/hhk05/DFT/svn/gpaw/gpaw/lcao/overlap.py", line 515, in  
>  calculate_expansions
>     tsoe = calc.calculate_expansions(l1_j, f1_jq, l2_j, f2_jq)
>   File "/home/hhk05/DFT/svn/gpaw/gpaw/lcao/overlap.py", line 478, in  
>  calculate_expansions
>     oe = self.transformer.calculate_overlap_expansion(a_q, la, lb)
>   File "/home/hhk05/DFT/svn/gpaw/gpaw/lcao/overlap.py", line 446, in  
>  calculate_overlap_expansion
>     a_g = (8 * fbt(l, a_q * k1**(-2 - lmax - l), self.k_q, R) /
>   File "/home/hhk05/DFT/svn/gpaw/gpaw/lcao/overlap.py", line 97, in fbt
>     ifft(C[l][n] * f * r**(1 + l - n), 2 * m)[:m].real)
> IndexError: list index out of range
>