NSW: Difference between revisions

Revision as of 10:50, 20 March 2017

NSW = [integer]
Default: NSW = 0

Description: NSW sets 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

Contents

@@ Line 5: / Line 5: @@
 '''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|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}}
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 [[The_VASP_Manual|Contents]]
 [[Category:INCAR]][[Category:Dynamics]]