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Hi everyone,

Since we apply periodic boundary conditions in VASP, molecules look broken after the simulations.. Is there a way to fix them (so we can see how they look like).. Does anybody have a script that I could borrow? I know Fortran.

please simply write a short program which applies the periodic boundary conditions to those atoms which re-enter on the other side of the box; i. e. which changes coordinates of 0.9 to -0.1, if the center of the molecule is at 0 (internal coordinates assumed)