NSW

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Revision as of 09:34, 16 February 2017 by Karsai (talk | contribs)

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


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