EDIFFG: Difference between revisions
No edit summary |
No edit summary |
||
| (6 intermediate revisions by 3 users not shown) | |||
| Line 3: | Line 3: | ||
Description: {{TAG|EDIFFG}} defines the break condition for the ionic relaxation loop. | Description: {{TAG|EDIFFG}} defines the break condition for the ionic relaxation loop. | ||
---- | ---- | ||
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}} | 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 | 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.}} | |||
== | == Related tags and articles == | ||
{{TAG| | {{TAG|EDIFF}} | ||
{{sc|EDIFFG|Examples|Examples that use this tag}} | |||
---- | ---- | ||
[[ | [[Category:INCAR tag]][[Category:Forces]][[Category:Ionic minimization]] | ||
[[Category: | |||
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. |