Search found 1 match

by hanieh
Mon Feb 06, 2017 9:56 am
Forum: VTSTTools
Topic: fixing atomic position
Replies: 0
Views: 19958

fixing atomic position

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 t...