[Pw_forum] US

[Konrad Gruszka]

Dear A. Shekaari

The energy cutoffs depend strongly on pseudopotentials that You use. If 
You are using ultrasoft pp then the answer is yes. In general, metals 
need to have high cutoffs.

More general: before any calculation one always should do the cutoffs vs 
energy convergence tests. Only then You will see, what cutoff do You 
need to use. I don't think is Your system 2D or 3D relevant at all.

Konrad.

W dniu 03.06.2016 o 09:51, ashkan shekaari pisze:
> Dear experts,
>
> Is it necessary to take the kinetic energy cut-off for the charge 
> density and the potential 8-12 times larger than the energy cut-off 
> for the wave functions for the case of 2D-MoS2?
>
> Doesn't a less value of about 4 times larger than the energy cut-off 
> for the wave functions work?
>
> *--*
> /Best,/
> /Ashkan Shekaari/
> /Plasma Physics Research Center/
> /Science and Research Branch/
> /I A U, 14778-93855 Tehran, Iran./
>
>
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