how the external pressure is calculated in VASP
Posted: Tue Aug 23, 2005 11:17 am
Dear VASP users,
I would like to have more detailed information how the external pressure i s calculated in VASP? is it by menas of virial theorem like in classical molecular dynamics programs?
I would like to have more detailed information how the external pressure i s calculated in VASP? is it by menas of virial theorem like in classical molecular dynamics programs?