UT theoretical chemistry code forum

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.

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/