PSTRESS: Difference between revisions
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If the {{TAG|PSTRESS}} tag is specified VASP will add this stress to the stress tensor, and an energy <math> E= V * \mathrm{PSTRESS} </math> to the energy. This allows the user to converge to a specified external pressure. | If the {{TAG|PSTRESS}} tag is specified VASP will add this stress to the stress tensor, and an energy <math> E= V * \mathrm{PSTRESS} </math> to the energy. This allows the user to converge to a specified external pressure. Before using this tag please read the section {{TAG | Energy vs volume Volume relaxations and Pulay stress}} | ||
{{sc|PSTRESS|Examples|Examples that use this tag}} | {{sc|PSTRESS|Examples|Examples that use this tag}} | ||
Revision as of 10:40, 28 September 2018
PSTRESS = [real]
Description: This flag controls whether Pulay corrections are added to the stress tensor or not.
If the PSTRESS tag is specified VASP will add this stress to the stress tensor, and an energy to the energy. This allows the user to converge to a specified external pressure. Before using this tag please read the section Energy vs volume Volume relaxations and Pulay stress