EDIFFG: Difference between revisions
(When EDIFFG is negeative the norm of the forces is used as a stopping criteria) |
No edit summary |
||
| (One intermediate revision by the same user 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 | 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. | ||
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. | 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}} | 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 == | |||
== Related | |||
{{TAG|EDIFF}} | {{TAG|EDIFF}} | ||
{{sc|EDIFFG|Examples|Examples that use this tag}} | {{sc|EDIFFG|Examples|Examples that use this tag}} | ||
---- | ---- | ||
[[Category:INCAR | [[Category:INCAR tag]][[Category:Forces]][[Category:Ionic minimization]] | ||
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. |