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

[Samuel Maciel]

Em 28/08/2014 10:07, "Alfredo Palace Carvalho" <ajpalace at uevora.pt>
escreveu:

The classic "Oops!"...
Here are the attachments.
Cheers,
Alfredo

On 2014-08-28 13:50, Alfredo Palace Carvalho wrote:

> 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


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