how to keep track of the force change during optimization?

[hongbiao]

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.

[admin]

Do your own testing which values of parameters you need to use.
The criterion EDIFFG = -0.02 is rather soft.
See also previous discussions, e.g.:
http://cms.mpi.univie.ac.at/vasp-forum/ ... hed#p13918