[gpaw-users] GLLBSC using PW mode

[Jens Jørgen Mortensen]

On 8/6/19 3:42 PM, Jingjing SHAO wrote:
> It is gpaw-1.4.0.
> Without the line, it works now. Thank you very much!


Great!


>
> Jingjing
>
> On Mon, 5 Aug 2019 at 12:57, Jens Jørgen Mortensen <jjmo at dtu.dk 
> <mailto:jjmo at dtu.dk>> wrote:
>
>     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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>     >
>
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