UT theoretical chemistry code forum

Sure, I've attached them to this post - though checking the calculation I used the CG instead of FIRE for the preliminary calculation. The issue with LBFGS is the same though. Yeah, that's right - the forces on each free-to-move atom in the OUTCAR have converged to be lower than -EDIFFG (0.001), how...

Hello, Does anybody know if there is a different convergence criterion when using LBFGS as the optimizer in a dimer calculation? The reason I ask is as follows: I have a calculation where I run a preliminary calculation with lowered plane wave kinetic energy, SCF tolerance and k-point sampling using...