[gpaw-users] question about vdW-TS09

[Jens Jørgen Mortensen]

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?


>
> 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?


Jens Jørgen


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