[gpaw-users] Fwd: Ti calculations with lcao

[Henrik Høgh Kristoffersen]

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
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Subject: Ti calculations with lcao
Date: Fri, 09 Jul 2010 09:15:24 +0200
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