NSW: Difference between revisions
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{{TAG|IBRION}} = 0: | {{TAG|IBRION}} = 0: | ||
:{{TAG|NSW}} gives the number of steps in all | :{{TAG|NSW}} gives the number of steps in all [[molecular dynamics]] runs. It ''has'' to be supplied, otherwise VASP exits immediately after having started. We recommend splitting long MD runs into multiple calculations with {{TAG|NSW}}⪅20000. | ||
{{TAG|IBRION}} != 0: | {{TAG|IBRION}} != 0: | ||
:In all minimization algorithms (quasi-Newton, conjugate gradient, and damped molecular dynamics) {{TAG|NSW}} defines the maximum number of ionic steps. | :In all minimization algorithms (quasi-Newton, conjugate gradient, and damped molecular dynamics) {{TAG|NSW}} defines the maximum number of ionic steps. | ||
Within each ionic step at most {{TAG|NELM}} electronic steps are performed. It is fewer if the convergence criterium set by {{TAG|EDIFF}} is met before. Forces and stresses are calculated according to the setting of {{TAG|ISIF}} for each ionic step. | |||
==Related tags and articles== | |||
{{TAG|NBLOCK}}, {{TAG|KBLOCK}}, {{TAG|ML_OUTBLOCK}} | |||
{{sc|NSW|Examples|Examples that use this tag}} | {{sc|NSW|Examples|Examples that use this tag}} | ||
[[Category:INCAR tag]][[Category:Ionic minimization]][[Category:Molecular dynamics]] | [[Category:INCAR tag]][[Category:Ionic minimization]][[Category:Molecular dynamics]] | ||
Revision as of 09:34, 9 September 2024
NSW = [integer]
Default: NSW = 0
Description: NSW sets the maximum number of ionic steps.
IBRION = 0:
- NSW gives the number of steps in all molecular dynamics runs. It has to be supplied, otherwise VASP exits immediately after having started. We recommend splitting long MD runs into multiple calculations with NSW⪅20000.
IBRION != 0:
- In all minimization algorithms (quasi-Newton, conjugate gradient, and damped molecular dynamics) NSW defines the maximum number of ionic steps.
Within each ionic step at most NELM electronic steps are performed. It is fewer if the convergence criterium set by EDIFF is met before. Forces and stresses are calculated according to the setting of ISIF for each ionic step.