<div dir="ltr">Dear Users,<div><br></div><div>I am fairly new as a CP2K user. I am trying to optimize a structure using the semiempirical method PM6. The cp2k script works well and it finishes with normal termination. However, I am a little suspicious about the convergence as it shows only two criteria among four for convergence as satisfied as below. I will appreciate if someone could suggest whether everything is OK with optimization. </div><div><br></div><div><div><br></div><div> -------- Informations at step =   2 ------------</div><div> Optimization Method    =        LBFGS</div><div> Total Energy        =   -272.5853125316</div><div> Real energy change     =     0.0000000001</div><div> Decrease in energy     =          NO</div><div> Used time         =        15.774</div><div><br></div><div> Convergence check :</div><div> Max. step size       =     0.0000000000</div><div> Conv. limit for step size =     0.0030000000</div><div> Convergence in step size  =         YES</div><div> RMS step size       =     0.0000000000</div><div> Conv. limit for RMS step  =     0.0015000000</div><div> Convergence in RMS step  =         YES</div><div> Max. gradient       =     0.2097983795</div><div> Conv. limit for gradients =     0.0004500000</div><div> Conv. for gradients    =          NO</div><div> RMS gradient        =     0.0015147239</div><div> Conv. limit for RMS grad. =     0.0003000000</div><div> Conv. for gradients    =          NO</div><div> ---------------------------------------------------</div><div><br></div><div> --------------------------</div><div> OPTIMIZATION STEP:  261</div><div> --------------------------</div><div><br></div><div> ***********************************************</div><div> * Specific L-BFGS convergence criteria</div><div> * WANTED_PROJ_GRADIENT and WANTED_REL_F_ERROR</div><div> * satisfied .... run CONVERGED!</div><div> ***********************************************</div></div><div><br></div></div>