[Pw_forum] (no subject)

[stefano de gironcoli]

what do you want to chose as reference energy ?
Na atom or Na bulk ?
if Na atom, pay attention to the spin state

stefano

On 14/06/2017 17:50, nipesh dulal wrote:
> Hello Everyone,
>
> For the calculation of adsorption energy of sodium atom in graphene, i am using the ground state energy of sodium -95.88087129Ry. Is it correct one? And i have calculated this value removing all cabon atoms in Na adsorbed graphene iput file.
>
> With regards
> NIpesh Dulal
> Kathmandu, Nepal
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