Hello,
I am having difficulty constraining atoms at the bottom of a surface slab for VASP relaxations in maps. I have followed the below advice but it does not seem to work. When I manipulate the SUBATOM command such that the POSCAR has the form:
x y z atom_type F F F
VASP does not recognise this. Perhaps there is something in the way the new update for the [POSCAR[ section in maps?
Any advice would be greatly appreciated. Can also provide more information as needed.
Kind regards,
Anna
Re: search for surface structures
Postby avdw M-BM-; Tue Oct 24, 2017 6:50 am
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.