EDIFFG: Difference between revisions
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== Example Calculations using this Tag == | == Example Calculations using this Tag == | ||
{{TAG|beta-tin Si}}, {{TAG|cd Si volume relaxation}}, {{TAG|collective jumps of a Pt adatom on fcc-Pt (001): Nudged Elastic Band Calculation}}, {{TAG|dielectric properties of Si}}, {{TAG|graphite interlayer distance}}, {{TAG|graphite MBD binding energy}}, {{TAG|graphite TS binding energy}}, {{TAG|H2O}}, {{TAG|H2O vibration}} | {{TAG|Alpha-AlF3}}, {{TAG|Alpha-SiO2}}, {{TAG|beta-tin Si}}, {{TAG|cd Si volume relaxation}}, {{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|dielectric properties of Si}}, {{TAG|graphite interlayer distance}}, {{TAG|graphite MBD binding energy}}, {{TAG|graphite TS binding energy}}, {{TAG|H2O}}, {{TAG|H2O vibration}}, {{TAG|Model BSE calculation on Si}}, {{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}} | ||
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[[The_VASP_Manual|Contents]] | [[The_VASP_Manual|Contents]] | ||
[[Category:INCAR]] | [[Category:INCAR]] | ||
Revision as of 11:54, 21 February 2017
EDIFFG = [real]
Default: EDIFFG = EDIFF×10
Description: EDIFFG defines the break condition for the ionic relaxation loop.
If the change in the total (free) energy is smaller than EDIFFG between two ionic steps relaxation will be stopped. If EDIFFG is negative it has a different meaning: In this case the relaxation will stop if all forces are smaller than |EDIFFG| . This is usually a more convenient setting.
EDIFFG might be 0; in this case the ionic relaxation is stopped after NSW steps.
EDIFFG does not apply to MD-simulations.
Example Calculations using this Tag
Alpha-AlF3, Alpha-SiO2, beta-tin Si, cd Si volume relaxation, 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, dielectric properties of Si, graphite interlayer distance, graphite MBD binding energy, graphite TS binding energy, H2O, H2O vibration, Model BSE calculation on Si, Relaxed geometry, Standard relaxation, TS search using the Improved Dimer Method, TS search using the NEB Method, Vibrational Analysis of the TS