[gpaw-users] setups for Ce

[Albert Bruix Fusté]

Hi,

I'm interested in performing some calculations with Ce.

I have tried generating setups with the command:


python gpaw/atom/generator2.py -pl spdfg -w ${xc} Ce -P '5s,6s,s,5p,6p,p,5d,d,4f,f' -r 3.3,2.8,2.5 -0 g


which seems to work fine and generates a Ce.PBE file.


However,when trying to use this file I get the following error:



  File "simple_calc.py", line 44, in <module>

    ceo2_b.get_potential_energy()

  File "/home/abruix/DFT/ase/ase/atoms.py", line 643, in get_potential_energy

    return self._calc.get_potential_energy(self)

  File "/home/abruix/DFT/gpaw/gpaw/aseinterface.py", line 38, in get_potential_energy

    self.calculate(atoms, converge=True)

  File "/home/abruix/DFT/gpaw/gpaw/paw.py", line 233, in calculate

    self.initialize(atoms)

  File "/home/abruix/DFT/gpaw/gpaw/paw.py", line 398, in initialize

    filter, world)

  File "/home/abruix/DFT/gpaw/gpaw/setup.py", line 1307, in __init__

    filter=filter, world=world)

  File "/home/abruix/DFT/gpaw/gpaw/setup.py", line 75, in create_setup

    setup = LeanSetup(setupdata.build(xc, lmax, basis, filter))

  File "/home/abruix/DFT/gpaw/gpaw/setup_data.py", line 380, in build

    setup = Setup(self, xcfunc, lmax, basis, filter)

  File "/home/abruix/DFT/gpaw/gpaw/setup.py", line 713, in __init__

    T_Lqp = self.calculate_T_Lqp(lcut, nq, _np, nj, jlL_i)

  File "/home/abruix/DFT/gpaw/gpaw/setup.py", line 863, in calculate_T_Lqp

    T_Lqp[:, q, p] = G_LLL[L1, L2, :Lcut]

ValueError: operands could not be broadcast together with shapes (49) (25)


Could somebody point out where my error comes from? or...


Does somebody know have good Ce setups or know how to generate and use them?


Many thanks in advance for your help and answers,


Albert.
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