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 [[:Category:Molecular dynamics|molecular-dynamics]] simulations.}} | {{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 {{TAGO|NWRITE|2,3}}.}} | |||
== Related tags and articles == | == Related tags and articles == | ||
{{TAG|EDIFF}} | {{TAG|EDIFF}}, {{TAG|NWRITE}} | ||
{{sc|EDIFFG|Examples|Examples that use this tag}} | {{sc|EDIFFG|Examples|Examples that use this tag}} | ||
---- | ---- | ||
[[Category:INCAR tag]][[Category:Forces]][[Category:Ionic minimization]] | [[Category:INCAR tag]][[Category:Forces]][[Category:Ionic minimization]] | ||
Revision as of 11:44, 20 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.
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