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General Questions and Answers / Re: Electron Difference Density MGGA for NiGe
« on: January 4, 2016, 10:56 »
Dear Dhirendra,
I would not use the MGGA functional for a slab calculation because it might lead to unreliable results. The reason is that the MGGA exchange potential diverges in the limit of a vanishing electronic density (see Equation 1 in PRL 102, 226401).
This might give problems for slab calculations as you have two surfaces where the density gradually tends to zero as you move away from the surface.
Daniele
I would not use the MGGA functional for a slab calculation because it might lead to unreliable results. The reason is that the MGGA exchange potential diverges in the limit of a vanishing electronic density (see Equation 1 in PRL 102, 226401).
This might give problems for slab calculations as you have two surfaces where the density gradually tends to zero as you move away from the surface.
Daniele