NSW: Difference between revisions

Latest revision as of 11:16, 9 September 2024

NSW = [integer]
Default: NSW = 0

Description: NSW sets the maximum number of ionic steps.

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 containing ab-initio calculations into multiple calculations with NSW⪅20000. For ML_MODE=run larger values of NSW should be possible, but consider setting ML_OUTBLOCK.

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.

@@ Line 3: / Line 3: @@
 Description: {{TAG|NSW}} sets 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 ==
+{{TAG|IBRION}} = 0:
-{{TAG|Alpha-AlF3}}, {{TAG|Alpha-SiO2}}, {{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|Constrained MD using a canonical ensemble}}, {{TAG|Constrained MD using a microcanonical ensemble}}, {{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|Relaxed geometry}}, {{TAG|Standard relaxation}}, {{TAG|TS search using the Improved Dimer Method}}, {{TAG|TS search using the NEB Method}}, {{TAG|Vibrational Analysis of the TS}}, {{TAG|Vibrational frequencies of CO on Ni 111 surface}}
+:{{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 containing ab-initio calculations into multiple calculations with {{TAG|NSW}}&lessapprox;20000. For {{TAG|ML_MODE}}=run larger values of {{TAG|NSW}} should be possible, but consider setting {{TAG|ML_OUTBLOCK}}.
-----
+{{TAG|IBRION}} != 0:
-[[The_VASP_Manual|Contents]]
+:In all minimization algorithms (quasi-Newton, conjugate gradient, and damped molecular dynamics) {{TAG|NSW}} defines the maximum number of ionic steps.
-[[Category:INCAR]][[Category:Dynamics]]
+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}}
+[[Category:INCAR tag]][[Category:Ionic minimization]][[Category:Molecular dynamics]]