how to keep track of the force change during optimization?
Posted: Thu May 19, 2016 8:42 pm
Two queations about geometry optimization:
1 For geometry optimization, we can keep track on the change of total enrgy during the calcualtion process, but how about the force change?
2 Why in some cases, the calcualtion is stopped with "required accuracy is recached". But when you check the "total drift" in the OUTCAR, the value is still higher than EDIFFG ?
Thank you for your help.
1 For geometry optimization, we can keep track on the change of total enrgy during the calcualtion process, but how about the force change?
2 Why in some cases, the calcualtion is stopped with "required accuracy is recached". But when you check the "total drift" in the OUTCAR, the value is still higher than EDIFFG ?
Thank you for your help.