NSW: Difference between revisions
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'''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. | ||
== Example Calculations using 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}} | |||
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[[The_VASP_Manual|Contents]] | [[The_VASP_Manual|Contents]] | ||
[[Category:INCAR]][[Category:Dynamics]] | [[Category:INCAR]][[Category:Dynamics]] | ||
Revision as of 09:34, 16 February 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.
Example Calculations using this Tag
Beta-tin Si, Cd Si relaxation, Cd Si volume relaxation, CO, CO on Ni 111 surface, CO Vibration, Collective jumps of a Pt adatom on fcc-Pt (001): Nudged Elastic Band Calculation, Graphite interlayer distance, Graphite MBD binding energy, Graphite TS binding energy, H2O, H2O molecular dynamics, H2O vibration, liquid Si, Ni 100 surface relaxation, O dimer, Vibrational frequencies of CO on Ni 111 surface