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
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fra
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how the external pressure is calculated in VASP
Last edited by fra on Tue Aug 23, 2005 11:17 am, edited 1 time in total.
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admin
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how the external pressure is calculated in VASP
it is calculated from the averaged total stress (over the 3 components of the total stress tensor), adding the Pulay term.
Last edited by admin on Tue Aug 30, 2005 3:38 pm, edited 1 time in total.