[gpaw-users] question about vdW-TS09

[Michael Walter]

Am Mi., 9. Jan. 2019 um 10:13 Uhr schrieb Jens Jørgen Mortensen <jjmo at dtu.dk
>:

> On 12/24/18 4:50 PM, Juliana Morbec via gpaw-users wrote:
>
> Dear all.
>
> I am a new user of the GPAW code and I am trying to understand how to use
> the TS09 van der Waals correction. More specifically, I am trying to run a
> calculation with TS09 for monolayer MoS2.
>
> I am having problems when trying to run TS09 with plane waves. Is it
> possible, or TS09 only works with LCAO?
>
>
> Good question.  Can you show us your script and the error you get?
>
I'm not sure, whether Hirshfeld partitioning works in plane waves. Anyway,
it would be good to see the error. TS09 works in fd mode.

>
>
> Also, when running TS09+LCAO I get a KeyError: 'Mo'. In fact I did not
> find 'Mo' listed in
> the python2.7/site-packages/ase-3.16.2-py2.7.egg/ase/calculators/vdwcorrection.py.
> Does anyone know how to solve this?
>
>
> Michael: Do you know how to get parameters for Mo?
>
That is probably more problematic as Mo is not found in the references
cited in ase/calculators/vdwcorrection.py. These values might be somewhere
in the literature and it would be useful to know about that. @Julian: If
you could provide refs, then we could add this.

Michael

>
> Jens Jørgen
>
>
>
> I will appreciate any help you can provide.
>
> Best regards,
>
> Juliana Morbec
>
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>
>

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