setting RWIGS for a slab with vacuum

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rpnabar

setting RWIGS for a slab with vacuum

#1 Post by rpnabar » Wed Jul 19, 2006 1:53 pm

VASP Manual speaking about RWIGS:
"The sum of the volume of the spheres around each atom should be the same as the total volume of the cell (assuming that you do not have a vacuum region within your cell). "

I am doing a Pt(111) slab calculation with vacuum.
What do I do now that I DO have a vacuum spacing.

Option 1: set RWIGS close to covalent radius(also close to default in POTCAR) That gives me only a 22% volume occupancy(obvious since rest of my cell is vacuum!)

Option 2: Use dispproportainately large RWIGS spheres so that I can get close to 100%. But then my RWIGS is far off from the atomic radius.

I guess there's a tradeoff but what do people think is the best way of dealing with this?

Other settings for my projected DOS calculations:
Ultrasoft PP; GGA
LORBIT=1;
RWIGS=1.28 Angstroms
Last edited by rpnabar on Wed Jul 19, 2006 1:53 pm, edited 1 time in total.

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setting RWIGS for a slab with vacuum

#2 Post by admin » Fri Jul 21, 2006 8:02 am

of course that space-filling argument only holds for bulk calculations.
please choose RWIGS either as given in POTCAR, or, if you have a structure which leads to bond lengths that significantly differ from the respectives' atoms in their bulk phases, choose RWIGS according to the (weighted) covalent radii.
Last edited by admin on Fri Jul 21, 2006 8:02 am, edited 1 time in total.

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