XC_GRID questions

[mdsimula...@gmail.com]

Hello,

Can someone give me some information on the XC_GRID section?

What are the XC_DERIV and XC_SMOOTH_RHO used for?

Is there any information on these settings?

Thanks,

Joe

[Marcella Iannuzzi]

Hello Joe,

you can find some explanation, for instance, in this paper

VandeVondele, J. et al. Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach. Comput Phys Commun 167, 103–128 (2005).

regards

Marcella

[Lucas Lodeiro]

Dear Marcella,

Could you give a little insight about the "names" used into the paper and the manual?

In the paper the names used are: D⁶(S⁶)⁻¹ , D⁶ , S⁵⁰-D⁶(S⁶)⁻¹ and S¹⁰-D⁶. Compared with the manual names are they: Spline2, NN6, NN50 and NN10 respectively?

Regards - Lucas Lodeiro

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