[gpaw-users] AssertionError in a TS09 vdW correction calculation

[Alfredo Palace Carvalho]

Hi,

With the current stable version of gpaw (0.10.0.11364) running a 
calculation with van der Waals corrections using the Tkachenko and 
Scheffler correction (with the script below) produces an AssertionError 
exception after the SCF cycles have converged (see the txtfile attached 
as well as the log of the python error messages). With a previous 0.9 
version (specifically, the gpaw-0.9.1.11146) I don't have this problem.
Here's a simple script that exhibits the problem:
===
import sys
import ase.io
from ase.parallel import parprint
from gpaw import GPAW, Mixer, FermiDirac
from ase.calculators.vdwcorrection import vdWTkatchenko09prl
from gpaw.analyse.hirshfeld import HirshfeldDensity, 
HirshfeldPartitioning
from gpaw.analyse.vdwradii import vdWradii

name = sys.argv[1]

system = ase.io.read(name + '.CONTCAR')
system.set_pbc((True, True, True))
c = GPAW(xc = 'PBE',
          occupations = FermiDirac(0.1),
          txt = name + '.out',
          mixer = Mixer(beta = 0.2, nmaxold = 5, weight = 100.0),
          eigensolver = 'dav')
cc = vdWTkatchenko09prl(HirshfeldPartitioning(c), 
vdWradii(system.get_chemical_symbols(), 'PBE'))
system.set_calculator(cc)

en = system.get_potential_energy()
parprint("Energy: " + repr(en))
===
Thanks.
Best regards,
Alfredo Carvalho