setting RWIGS for a slab with vacuum
Posted: 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
"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