NSW: Difference between revisions
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[[Category:INCAR]][[Category: | [[Category:INCAR tag]][[Category:Ionic minimization]][[Category:Molecular dynamics]] | ||
Latest revision as of 08:28, 7 April 2022
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 != 0:
- 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.