Requests for technical support from the VASP group should be posted in the VASP-forum.

EDIFFG

From Vaspwiki
Jump to navigationJump to search

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.

Related Tags and Sections

EDIFF

Examples that use this tag