For running calculation with van der waal interactions between two layers, should I use gga pseudopotentials or van der waal interactions pseudos?
If I use van der waal xc in siesta scf run, will it simulate the in plane strong bonding in individual layer?
Dear Sushil Kumar,
It would be applicable if you used the Van-der-Waals correction (Grimme-D2). Hence, you have to optimize your structure with GGA-PBE in the presence of dispersion correction. Then, you may obtain your results (e.g. Bandstcurtue) with GGA XC.
Thanks, Mirali Jafari for your answer.
As mentioned in SIESTA manual, we can add this correction to dispersion with some fdf flags in input file. So, practically I should add these corrections for the atom pairs of two layers, and not for the pairs in an individual layer. Is it right?
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