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7.16 EDIFFG-tag

 

displaymath4547

Default : EDIFF*10

EDIFFG defines the break condition for the ionic relaxation loop. If the change in the total (free) energy is smaller than EDIFFG between two ionic steps relaxation will be stopped. If EDIFFG is negative it has a different meaning: In this case the relaxation will stop if all forces are small than the tex2html_wrap_inline4359 EDIFFG tex2html_wrap_inline4359 . 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 for MD-simulations.



MASTER USER VASP
Mon Mar 29 10:38:29 MEST 1999