[gpaw-users] optB88-vdW

[Glen Jenness]

Dear users,
Is optB88-vdW available in the svn branch?  I tried running the following:

import time

from ase.atoms import Atoms
from ase.lattice.surface import fcc111, add_adsorbate
from ase.constraints import FixAtoms
from ase.optimize.lbfgs import LBFGS
from ase.parallel import parprint

from gpaw import GPAW, Mixer, FermiDirac

verb = False
mix = Mixer(beta=0.05, nmaxold=5, weight=100.0)
occ = FermiDirac(0.1)
convergence = {'energy': 1e-05,
               'density': 1e-04}

parprint('Mixer = %s' % str(mix))
parprint('Occupations = %s' % str(occ))

functionals = ['optB88-vdW']

for functional in functionals:
    calc = GPAW(mode='lcao', basis='dzp', txt='%s.txt' %
functional.lower(), kpts=(3,3,1), occupations=occ, xc=functional,
                mixer=mix, maxiter=500, spinpol=False)

    rhodium = fcc111('Rh', (1,1,4), vacuum=8.0)
    constraint = FixAtoms([0, 1])
    rhodium.set_constraint(constraint)
    rhodium *= (2,2,1)

    parprint('%s' % str( rhodium))

    co = Atoms('CO', positions=[(0,0,0), (0,0,1.14)])
    add_adsorbate(rhodium, co, 1.8, position='ontop')

    rhodium.set_calculator(calc)

    parprint('Doing %s xc:' % functional)
    t1 = time.time()
    old = rhodium.get_potential_energy()
    t2 = time.time()
    parprint('Energy = %f' % old)
    diff = (t2 - t1) / 3600.0
    parprint('Time = %f' % diff)

and got:

  File
"/home/vlachos/glenjenness/programs/gpaw/build/lib.linux-x86_64-2.7/gpaw/xc/libxc.py",
line 62, in initialize
    self.xc = _gpaw.lxcXCFunctional(xc, x, c, nspins)
TypeError: an integer is required

Adding in some extra print statements to xc/libxc.py reveals that the
variable x is getting returned as None.

Is optB88-vdW still available?

Glen

-- 
Dr. Glen Jenness
Catalysis Center for Energy Innovation (CCEI)
University of Delaware
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