NSW: Difference between revisions
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Description: {{TAG|NSW}} sets the maximum number of ionic steps. | Description: {{TAG|NSW}} sets the maximum number of ionic steps. | ||
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{{TAG|IBRION}} = 0: | |||
:{{TAG|NSW}} gives the number of steps in all ab-initio Molecular Dynamics runs, it ''has'' to be supplied therefore, otherwise VASP crashes immediately after having started. | |||
</span> | |||
<span> | |||
{{TAG|IBRION}} =1,2,3,5,6: | |||
:In all minimization algorithms (quasi-Newton, conjugate gradient, and damped molecular dynamics) {{TAG|NSW}} defines the maximum number of ionic steps. | |||
'''Mind''': Within each ionic step at most {{TAG|NELM}} electronic-SC loops are performed unless the {{TAG|EDIFF}} convergence criterium is matched before. Exact Hellmann-Feynman forces and stresses are calculated for each ionic step. | '''Mind''': Within each ionic step at most {{TAG|NELM}} electronic-SC loops are performed unless the {{TAG|EDIFF}} convergence criterium is matched before. Exact Hellmann-Feynman forces and stresses are calculated for each ionic step. | ||
Revision as of 11:29, 3 June 2019
NSW = [integer]
Default: NSW = 0
Description: NSW sets the maximum number of ionic steps.
IBRION = 0:
- NSW gives the number of steps in all ab-initio Molecular Dynamics runs, it has to be supplied therefore, otherwise VASP crashes immediately after having started.
IBRION =1,2,3,5,6:
- In all minimization algorithms (quasi-Newton, conjugate gradient, and damped molecular dynamics) NSW defines the maximum number of ionic steps.
Mind: Within each ionic step at most NELM electronic-SC loops are performed unless the EDIFF convergence criterium is matched before. Exact Hellmann-Feynman forces and stresses are calculated for each ionic step.