<div dir="ltr">Thanks!</div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Il giorno lun 31 mag 2021 alle ore 08:55 <a href="mailto:ma...@gmail.com">ma...@gmail.com</a> <<a href="mailto:ma455...@gmail.com">ma455...@gmail.com</a>> ha scritto:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hi,<div><br></div><div>I think 1E-06 for "MAX_DR MAX_FORCE RMS_DR RMS_FORCE are too tight". 1/3 of the default value of cp2k should be tight enough.<br></div><div><br></div><div>Regards,</div><div>Hongyang</div><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2021年5月31日星期一 UTC+10 上午7:09:07<alberto> 写道：<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><span dir="ltr">Dear cp2k users,</span><div><span dir="ltr">I am doing the geometry optimization of a configuration (supercell containing 4 molecules of Fe(CO)5 with symmetry C2/c and Z=4) but the energy is locked on a value and is not decreasing. </span></div><div><span dir="ltr">How can I solve this problem? </span></div><div><span dir="ltr">Should I use a higher CUTOFF value?</span><br></div><div><span dir="ltr"><br></span></div><div><span dir="ltr"><div>*******************************************************************************</div><div> *** BRENT - NUMBER OF ENERGY EVALUATIONS : 1 ***</div><div> *******************************************************************************</div><div><br></div><div> -------- Informations at step = 186 ------------</div><div> Optimization Method = SD</div><div> Total Energy = -927.5280017548</div><div> Real energy change = 0.0000000000</div><div> Decrease in energy = NO</div><div> Used time = 2410.831</div><div><br></div><div> Convergence check :</div><div> Max. step size = 0.0000000000</div><div> Conv. limit for step size = 0.0000010000</div><div> Convergence in step size = YES</div><div> RMS step size = 0.0000000000</div><div> Conv. limit for RMS step = 0.0000010000</div><div> Convergence in RMS step = YES</div><div> Max. gradient = 0.0089297310</div><div> Conv. limit for gradients = 0.0000010000</div><div> Conv. for gradients = NO</div><div> RMS gradient = 0.0016280805</div><div> Conv. limit for RMS grad. = 0.0000010000</div><div> Conv. for gradients = NO</div><div> ---------------------------------------------------</div><div><span dir="ltr">I attach the input</span><br></div><div><span dir="ltr"><span dir="ltr">Thanks</span><br></span></div></span></div><br></blockquote></div>
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