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Dear all
if we set EDIFFG to his default value in incar (EDIFF*10). so my question is what the corresponding tolerance for the forces in the unit cell.
thanks for your time

there is no criterium on the forces at all if EDIFFG>0, only the differences in total energy are checked in that case.

thanks admin for reply. but what is better setting in order to save time computting, EDIFFG>0 or EDIFFG< 0 ?
thanks

[quote="'smallblacktext'>[ Edited Tue Dec 12 2006, 06:51PM "]</span>

I would like to add a vote for requiring the use of the force-based criteria (ediff<0) in publications. The energy-based criterion (ediff>0) is not reproducible in the sense that it is based upon the details of the optimizer and the optimizer path (starting configuration). For example, a slow optimizer that takes small steps will converge at a larger force than an aggressive optimizer. The force-based convergence criterion, on the other hand, is well defined, and independent of the optimizer details.

thanks for response and discussion, in my opinion I think the setting EDFFG<0 is better when the study concerns the relaxation of system in transition state ( diffusion energy....... etc), i.e for neb calculation. but for other local minumum, its better to set EDFFG>0.
so its still my opinion.
thanks

Hi ouarda

On what do you base that opinion?