NSW
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
Alpha-AlF3, Alpha-SiO2, 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, Constrained MD using a canonical ensemble, Constrained MD using a microcanonical ensemble, 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, Relaxed geometry, Standard relaxation, TS search using the Improved Dimer Method, TS search using the NEB Method, Vibrational Analysis of the TS, Vibrational frequencies of CO on Ni 111 surface