Page 1 of 1

how the external pressure is calculated in VASP

Posted: Tue Aug 23, 2005 11:17 am
by fra
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?

how the external pressure is calculated in VASP

Posted: Tue Aug 30, 2005 3:38 pm
by admin
it is calculated from the averaged total stress (over the 3 components of the total stress tensor), adding the Pulay term.