NSW: Difference between revisions

Latest revision as of 08:28, 7 April 2022

NSW = [integer]
Default: NSW = 0

Description: NSW sets the maximum number of ionic steps.

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.

Examples that use this tag

@@ Line 3: / Line 3: @@
 Description: {{TAG|NSW}} sets the maximum number of ionic steps.
 ----
+{{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.
+{{TAG|IBRION}} != 0:
+: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.
-== Example Calculations using this Tag ==
+{{sc|NSW|Examples|Examples that use this tag}}
-{{TAG|Beta-tin Si}}, {{TAG|Cd Si relaxation}}, {{TAG|Cd Si volume relaxation}}, {{TAG|CO}}, {{TAG|CO on Ni 111 surface}}, {{TAG|CO Vibration}}, {{TAG|Collective jumps of a Pt adatom on fcc-Pt (001): Nudged Elastic Band Calculation}}, {{TAG|Graphite interlayer distance}}, {{TAG|Graphite MBD binding energy}}, {{TAG|Graphite TS binding energy}}, {{TAG|H2O}}, {{TAG|H2O molecular dynamics}}, {{TAG|H2O vibration}}, {{TAG|liquid Si}}, {{TAG|Ni 100 surface relaxation}}, {{TAG|O dimer}}, {{TAG|Vibrational frequencies of CO on Ni 111 surface}}
 ----
-[[The_VASP_Manual|Contents]]
-[[Category:INCAR]][[Category:Dynamics]]
+[[Category:INCAR tag]][[Category:Ionic minimization]][[Category:Molecular dynamics]]