<div dir="ltr">Thanks your suggestions worked<br><br>On Thursday, 28 June 2018 01:28:15 UTC+5:30, Matt W wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">Nothing is badly wrong at a quick look. But there are a some things in your input that could be improved. <div><br></div><div>I think the most important thing is to improve your forces - use a larger CUTOFF value, <a href="https://www.cp2k.org/events:2018_summer_school:converging_cutoff" target="_blank" rel="nofollow" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fwww.cp2k.org%2Fevents%3A2018_summer_school%3Aconverging_cutoff\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHCoK_ONiF3wv_YSw15YKhul26mzQ';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fwww.cp2k.org%2Fevents%3A2018_summer_school%3Aconverging_cutoff\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHCoK_ONiF3wv_YSw15YKhul26mzQ';return true;">this</a> might be helpful. </div><div><br></div><div>Use a better minimizer, especially if you restart from near the minima already found - I'd suggest removing all the GEO_OPT options to use the default BFGS optimizer.</div><div><br></div><div>Just for efficiency, you don't need such a large box, I don't think. 5 angstrom away from any atom should be enough.</div><div><br></div><div>Matt </div><div><br><br>On Wednesday, June 27, 2018 at 7:13:02 PM UTC+1, Raghav wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div>Dear cp2k users,</div><div><br></div><div>                       I am doing geometry optimization of a configuration but the ENERGY is stuck at a value and is not decreasing and the calculation is running like this and not getting finished. Am I doing something wrong?? Need help.<br></div><div><br></div><div><br> *****************************<wbr>******************************<wbr>********************<br> ***                BRENT  - NUMBER OF ENERGY EVALUATIONS :      1       ***<br> *****************************<wbr>******************************<wbr>********************<br><br> -------- Informations at step =  253 ------------<br> Optimization Method       =                  SD<br> Total Energy              =     -361.6413293878<br> Real energy change        =        0.0000000001<br> Decrease in energy        =                  NO<br> Used time                 =             185.503<br><br> Convergence check :<br> Max. step size            =        0.0000000000<br> Conv. limit for step size =        0.0030000000<br> Convergence in step size  =                 YES<br> RMS step size             =        0.0000000000<br> Conv. limit for RMS step  =        0.0015000000<br> Convergence in RMS step   =                 YES<br> Max. gradient             =        0.0006486901<br> Conv. limit for gradients =        0.0004500000<br> Conv. for gradients       =                  NO<br> RMS gradient              =        0.0001373171<br> Conv. limit for RMS grad. =        0.0003000000<br> Conv. in RMS gradients    =                 YES<br> -----------------------------<wbr>----------------------</div><div><br></div><div>With regards<br></div><div>Raghav<br></div></div></blockquote></div></div></blockquote></div>