[gpaw-users] Van der Waals correction

[Michael Walter]

Hi,

2012/5/9 Rico Friedrich <friedrir at mailserver.tu-freiberg.de>

> Dear GPAW users,
>
> I try to do a calculation with a molecule adsorbed on an Au-surface
> and want to use the Van der Waals correction of Tkatchenko and
> Scheffler for geometry optimization. Calculations on the pure
> molecular structure without the gold atoms work fine. Then I obtained
> the values for the C6 coefficient and the other parameters in the
> vdwcorrection.py file for gold Ruiz et al. PRL 108 (2012). However
> when I include the gold atoms in the relaxation I still get an
> error-message including the following lines:
>
> cc = vdWTkatchenko09prl(HirshfeldPartitioning(c),
> vdWradii(aupc.get_chemical_symbols(), 'PBE'))
>   File "/home/friedrir/lib/python/gpaw/analyse/vdwradii.py", line 54,
> in vdWradii
>     cc = vdWTkatchenko09prl(HirshfeldPartitioning(c),
> vdWradii(aupc.get_chemical_symbols(), 'PBE'))
>   File "/home/friedrir/lib/python/gpaw/analyse/vdwradii.py", line 54,
> in vdWradii
>     n_g, r_g = get_density(Zrg)
>   File "/home/friedrir/lib/python/gpaw/analyse/vdwradii.py", line 35,
> in get_density
>     n_g, r_g = get_density(Zrg)
>   File "/home/friedrir/lib/python/gpaw/analyse/vdwradii.py", line 35,
> in get_density
>     xc, world)
>   File "/home/friedrir/lib/python/gpaw/setup.py", line 1018, in __init__
>     xc, world)
>   File "/home/friedrir/lib/python/gpaw/setup.py", line 1018, in __init__
>     symbols = [chemical_symbols[Z] for Z in Z_a]
> TypeError: list indices must be integers, not NoneType
> GPAW CLEANUP (node 3): <type 'exceptions.TypeError'> occurred.
> Calling MPI_Abort!
>     symbols = [chemical_symbols[Z] for Z in Z_a]
>
>
> Is there any idea how to overcome the problem. Thanks in advance.
>

could you provide an example that shows the problem, please ?

Best,
Michael


> Best regards,
>
> Rico Friedrich
>
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>



-- 
------------------------------------------
PD Dr Michael Walter
Address: Freiburger Materialforschungszentrum
         Stefan-Meier-Straße 21
         D-79104 Freiburg i. Br.
         Germany
Tel.: +49 761 203 4758 and +49 761 203 7695
Fax: +49 761 203 4701
email: Michael.Walter at fmf.uni-freiburg.de
www: http://omnibus.uni-freiburg.de/~mw767
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