fixing atomic position

hanieh · Post by **hanieh** » Mon Feb 06, 2017 9:56 am

Hi all,

I have a POSCAR file. I want to do geometry optimization in VASP allwoing some atoms to move and fixing atomic position of the rest. I should use selective dynamics in POSCAR but it takes time to put F and T infront of each atom because the system is large. Is there a script in vtstscripts to do so?

I appreciate if I get some comments.