EDIFFG: Difference between revisions
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(When EDIFFG is negeative the norm of the forces is used as a stopping criteria) |
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Description: {{TAG|EDIFFG}} defines the break condition for the ionic relaxation loop. | Description: {{TAG|EDIFFG}} defines the break condition for the ionic relaxation loop. | ||
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When {{TAG|EDIFFG}} is positive, the relaxation is stopped when the change of the total (free) 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. | |||
{{TAG|EDIFFG}} might be 0; in this case the ionic relaxation is stopped after {{TAG|NSW}} steps. | {{TAG|EDIFFG}} might be 0; in this case the ionic relaxation is stopped after {{TAG|NSW}} steps. | ||
Revision as of 15:43, 18 May 2021
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 (free) 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.
EDIFFG might be 0; in this case the ionic relaxation is stopped after NSW steps.
EDIFFG does not apply to MD-simulations.