EDIFFG: Difference between revisions

Latest revision as of 07:37, 24 October 2025

EDIFFG = [real]
Default: EDIFFG = EDIFF×10

Description: EDIFFG defines the break condition for the ionic relaxation loop.

When EDIFFG is positive, the relaxation is stopped when the change of the total energy is smaller than EDIFFG between two ionic steps.

When EDIFFG is negative, the relaxation is stopped when the norms of all the forces are smaller than |EDIFFG|. This is usually a more convenient setting.

If EDIFFG = 0, the ionic relaxation is stopped after NSW steps.

Warning: EDIFFG does not apply to molecular-dynamics simulations.

Tip: You can get information at each electronic step using NWRITE = 2,3.

@@ Line 3: / Line 3: @@
 Description: {{TAG|EDIFFG}} defines the break condition for the ionic relaxation loop.
 ----
-If the change in the total (free) energy is smaller than {{TAG|EDIFFG}} between two ionic steps relaxation will be stopped. If {{TAG|EDIFFG}} is negative it has a different meaning: In this case the relaxation will stop if all forces are smaller than |{{TAG|EDIFFG}}| . This is usually a more convenient setting.
+When {{TAG|EDIFFG}} is positive, the relaxation is stopped when the change of the total energy is smaller than {{TAG|EDIFFG}} between two ionic steps.
-{{TAG|EDIFFG}} might be 0; in this case the ionic relaxation is stopped after {{TAG|NSW}} steps.
+When {{TAG|EDIFFG}} is negative, the relaxation is stopped when the norms of all the forces are smaller than |{{TAG|EDIFFG}}|. This is usually a more convenient setting.
-{{TAG|EDIFFG}} does not apply to MD-simulations.
+If {{TAG|EDIFFG}} = 0, the ionic relaxation is stopped after {{TAG|NSW}} steps.
+{{NB|warning|{{TAG|EDIFFG}} does not apply to [[:Category:Molecular dynamics|molecular-dynamics]] simulations.}}
+{{NB|tip|You can get information at each electronic step using {{TAG|NWRITE|2,3}}.}}
-== Example Calculations using this Tag ==
+== Related tags and articles ==
-{{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}}
+{{TAG|EDIFF}}, {{TAG|NWRITE}}
+{{sc|EDIFFG|Examples|Examples that use this tag}}
 ----
-[[The_VASP_Manual|Contents]]
+[[Category:INCAR tag]][[Category:Forces]][[Category:Ionic minimization]]
-[[Category:INCAR]]