EDIFFG: Difference between revisions
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If {{TAG|EDIFFG}} = 0, the ionic relaxation is stopped after {{TAG|NSW}} steps. | If {{TAG|EDIFFG}} = 0, the ionic relaxation is stopped after {{TAG|NSW}} steps. | ||
{{NB|warning|{{TAG|EDIFFG}} does not apply to | {{NB|warning|{{TAG|EDIFFG}} does not apply to [[:Category:Molecular dynamics|molecular-dynamics]] simulations.}} | ||
== Related tags and articles == | == Related tags and articles == | ||
Latest revision as of 15:31, 7 April 2022
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. |