I want to do a search for the structures of substitution doping on a surface. I know the -2d option can generate 2d structures. As well known, we usually use a slab structure with the bottom atoms fixed to model the surface. In the VASP calculation, the "selective dynamics" mode should be used for a system with fixed atoms, where "T T T" or "F F F " should be added behinds the atomic coordinations. What should I do to let maps to generate POSCAR files with "selective dynamics" mode automatically?
One way to do this within ATAT is to label (in your lat.in or str.out) the atoms you want fixed with a unique suffix, e.g.:
1 0 0 Al_fix
Then in your vasp.wrap your would add:
SUBATOM = s/_fix/ F F F/g
This will generate POSCAR with selective dynamics flags.