<div dir="ltr">Dear all, I did a geometry optimization on a system using QUICKSTEP. After finished, i checked the output file and i found in this line : -------- Informations at step = 147 ------------ Optimization Method = BFGS Total Energy = -2928.4571378203 Real energy change = 0.0000194690 Predicted change in energy = -0.0000052606 Scaling factor = 0.8953959951 Step size = 0.0020678657 Trust radius = 0.4724315332 Decrease in energy = NO Used time = 211.784 Convergence check : Max. step size = 0.0020678657 Conv. limit for step size = 0.0030000000 Convergence in step size = YES RMS step size = 0.0005392482 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = YES Max. gradient = 0.0003227289 Conv. limit for gradients = 0.0004500000 Conv. in gradients = YES RMS gradient = 0.0000894336 Conv. limit for RMS grad. = 0.0003000000 Conv. in RMS gradients = YES From that line, even though : Convergence in step size = YES Convergence in RMS step = YES Conv. in gradients = YES Conv. in RMS gradients = YES but, Decrease in energy = NO My question is : Does it mean that the energy is not global minimum? as far as i know, when we do some geometry optimization calculatioan, the final structure must have energy which is global minimum because it is the most stable structure. Thank you very much for your answer and your attention. I am sorry for my silly question because i am newbie in cp2k. highest regards, atthar </div>