PSTRESS: Difference between revisions
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{{TAGDEF|PSTRESS|[real]}} | {{TAGDEF|PSTRESS|[real]}} | ||
Description: This flag controls whether Pulay corrections are added to the stress tensor or not. | Description: This flag controls whether Pulay corrections are added to the stress tensor or not. In molecular dynamics calculations it controls the pressure. | ||
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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. Before using this tag please read the section {{TAG | Energy vs volume Volume relaxations and Pulay stress}} | 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}} | ||
In molecular dynamics calculations within the {{TAG|NpT Ensemble}} this tag controls the target pressure. The unit of {{TAG|PSTRESS}} is in kB. | |||
{{sc|PSTRESS|Examples|Examples that use this tag}} | {{sc|PSTRESS|Examples|Examples that use this tag}} | ||
Revision as of 12:14, 7 August 2019
PSTRESS = [real]
Description: This flag controls whether Pulay corrections are added to the stress tensor or not. In molecular dynamics calculations it controls the pressure.
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
In molecular dynamics calculations within the NpT Ensemble this tag controls the target pressure. The unit of PSTRESS is in kB.