[gpaw-users] GLLBSC using PW mode

[Jingjing SHAO]

Dear GPAW-USERS,

i got an Value Error that I could not understand by using GLLBSC in PW
mode.
""""
rank=61 L10:     atoms.get_potential_energy()
rank=56 L28:     self.calculate_impl(gd, n_sg, v_sg, e_g)
rank=64 L25:   File
"/sw/chem/gpaw/1.4.0/mpp1/lib/python2.7/site-packages/gpaw/wavefunctions/pw.py",
line 1598, in update_pseudo_potential
rank=56 L29:   File
"/sw/chem/gpaw/1.4.0/mpp1/lib/python2.7/site-packages/gpaw/xc/gllb/nonlocalfunctional.py",
line 58, in calculate_impl
rank=61 L11:   File
"/sw/chem/ase/3.16.0/mpp1/lib/python2.7/site-packages/ase-3.16.0-py2.7.egg/ase/atoms.py",
line 685, in get_potential_energy
rank=64 L26:     nt_dist_xg, vxct_dist_xg)
rank=56 L30:     self.calculate_spinpaired(e_g, n_sg[0], v_sg[0])
rank=61 L12:     energy = self._calc.get_potential_energy(self)
rank=64 L27:   File
"/sw/chem/gpaw/1.4.0/mpp1/lib/python2.7/site-packages/gpaw/xc/functional.py",
line 52, in calculate
rank=56 L31:   File
"/sw/chem/gpaw/1.4.0/mpp1/lib/python2.7/site-packages/gpaw/xc/gllb/nonlocalfunctional.py",
line 72, in calculate_spinpaired
rank=61 L13:   File
"/sw/chem/ase/3.16.0/mpp1/lib/python2.7/site-packages/ase-3.16.0-py2.7.egg/ase/calculators/calculator.py",
line 448, in get_potential_energy
rank=64 L28:     self.calculate_impl(gd, n_sg, v_sg, e_g)
rank=56 L32:     contribution.calculate_spinpaired(e_g, n_g, v_g)
rank=61 L14:     energy = self.get_property('energy', atoms)
rank=56 L33:   File
"/sw/chem/gpaw/1.4.0/mpp1/lib/python2.7/site-packages/gpaw/xc/gllb/c_gllbscr.py",
line 156, in calculate_spinpaired
rank=64 L29:   File
"/sw/chem/gpaw/1.4.0/mpp1/lib/python2.7/site-packages/gpaw/xc/gllb/nonlocalfunctional.py",
line 58, in calculate_impl
rank=61 L15:   File
"/sw/chem/ase/3.16.0/mpp1/lib/python2.7/site-packages/ase-3.16.0-py2.7.egg/ase/calculators/calculator.py",
line 493, in get_property
rank=56 L34:     self.e_g[:] = np.where(n_g<self.damp, 0, self.e_g)
rank=64 L30:     self.calculate_spinpaired(e_g, n_sg[0], v_sg[0])
rank=61 L16:     self.calculate(atoms, [name], system_changes)
rank=56 L35: ValueError: operands could not be broadcast together with
shapes (18,24,18) () (72,96,112)
""""
The used script and the calculated structure are attached.  Could you mind
to help me to point out the exact problem?

Thank you very much.

Best regards,
Jingjing Shao
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