[gpaw-users] GLLBSC using PW mode

[Jens Jørgen Mortensen]

On 7/29/19 4:51 PM, Jingjing SHAO via gpaw-users wrote:
> 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?

What version of GPAW is this?

Maybe {'augment_grids': True} does not work with GLLBSC.  Could you try 
to comment out that line?

Jens Jørgen

> 
> Thank you very much.
> 
> Best regards,
> Jingjing Shao
> 
> 
> 
> 
> 
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