EDIFF and EDIFFG

[hexiujie]

Hi，everyone. The endpoint images are fully minimized using EDIFF=1.E-04 and EDIFFG=-0.02. But the Vasp TSTtools say “……these modifications to the force mean that the energy is no longer consistent with the force being optimized”. How can I set the two parameters for cNEB calculation？Many thanks.

[graeme]

There is no problem using those settings for the cNEB. The issue is only with optimizers which rely on the force being consistent with the energy -- and specifically the built-in conjugate gradients optimizer in vasp. You can use any other optimizer, including these: http://theory.cm.utexas.edu/vtsttools/optimizers/