<div dir="ltr"><div>Hi,</div><div><br></div><div>Several corrections should help you out...</div><div><br></div><div>EPS_DEFAULT should be a smaller,<br></div><div><div style="background-color: rgb(250, 250, 250); border-color: rgb(187, 187, 187); border-style: solid; border-width: 1px; overflow-wrap: break-word;" class="prettyprint"><code class="prettyprint"><div class="subprettyprint"><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #660;" class="styled-by-prettify">&</span><span style="color: #000;" class="styled-by-prettify">QS<br> EPS_DEFAULT </span><span style="color: #066;" class="styled-by-prettify">1.0E-12</span><span style="color: #000;" class="styled-by-prettify"><br> EXTRAPOLATION ASPC<br> </span><span style="color: #660;" class="styled-by-prettify">&</span><span style="color: #008;" class="styled-by-prettify">END</span><span style="color: #000;" class="styled-by-prettify"> QS<br></span></div></code></div></div><div><br></div><div>A reasonable grid setup,<br><div style="background-color: rgb(250, 250, 250); border-color: rgb(187, 187, 187); border-style: solid; border-width: 1px; overflow-wrap: break-word;" class="prettyprint"><code class="prettyprint"><div class="subprettyprint"><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #660;" class="styled-by-prettify">&</span><span style="color: #000;" class="styled-by-prettify">MGRID<br> NGRIDS </span><span style="color: #066;" class="styled-by-prettify">5</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #800;" class="styled-by-prettify"># faster MOLOPT calculations</span><span style="color: #000;" class="styled-by-prettify"><br> CUTOFF </span><span style="color: #066;" class="styled-by-prettify">450</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #800;" class="styled-by-prettify"># should be at least largest exponent in basis set multiplied by REL_CUTOFF, round up just a bit</span><span style="color: #000;" class="styled-by-prettify"><br> REL_CUTOFF </span><span style="color: #066;" class="styled-by-prettify">50</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #800;" class="styled-by-prettify"># or 60 is fine too, jump to 80 for flexible cell calculations</span><span style="color: #000;" class="styled-by-prettify"><br> </span><span style="color: #660;" class="styled-by-prettify">&</span><span style="color: #008;" class="styled-by-prettify">END</span><span style="color: #000;" class="styled-by-prettify"> MGRID<br></span></div></code></div></div><div><br></div><div>Switch to the MOLOPT basis sets. Faster and probably better quality than the Pade XC optimized basis set.<br></div><div><div style="background-color: rgb(250, 250, 250); border-color: rgb(187, 187, 187); border-style: solid; border-width: 1px; overflow-wrap: break-word;" class="prettyprint"><code class="prettyprint"><div class="subprettyprint"><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #660;" class="styled-by-prettify">&</span><span style="color: #000;" class="styled-by-prettify">KIND X<br> BASIS_SET DZVP</span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #000;" class="styled-by-prettify">MOLOPT</span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #000;" class="styled-by-prettify">SR</span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #000;" class="styled-by-prettify">GTH<br> POTENTIAL GTH</span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #000;" class="styled-by-prettify">PBE<br> </span><span style="color: #660;" class="styled-by-prettify">&</span><span style="color: #008;" class="styled-by-prettify">END</span><span style="color: #000;" class="styled-by-prettify"> KIND<br></span></div></code></div></div><div><br></div><div>Faster geometry optimization than CG,<br><div style="background-color: rgb(250, 250, 250); border-color: rgb(187, 187, 187); border-style: solid; border-width: 1px; overflow-wrap: break-word;" class="prettyprint"><code class="prettyprint"><div class="subprettyprint"><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #660;" class="styled-by-prettify">&</span><span style="color: #000;" class="styled-by-prettify">GEO_OPT<br> TYPE MINIMIZATION<br> MAX_FORCE </span><span style="color: #066;" class="styled-by-prettify">4e-5</span><span style="color: #000;" class="styled-by-prettify"><br> MAX_ITER </span><span style="color: #066;" class="styled-by-prettify">200</span><span style="color: #000;" class="styled-by-prettify"><br> OPTIMIZER BFGS </span><span style="color: #800;" class="styled-by-prettify"># CG should be used in pathological cases</span><span style="color: #000;" class="styled-by-prettify"><br> </span><span style="color: #660;" class="styled-by-prettify">&</span><span style="color: #008;" class="styled-by-prettify">END</span><span style="color: #000;" class="styled-by-prettify"> GEO_OPT<br></span></div></code></div></div><div><br></div><div>Faster SCF,<br><div style="background-color: rgb(250, 250, 250); border-color: rgb(187, 187, 187); border-style: solid; border-width: 1px; overflow-wrap: break-word;" class="prettyprint"><code class="prettyprint"><div class="subprettyprint"><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #660;" class="styled-by-prettify">&</span><span style="color: #000;" class="styled-by-prettify">SCF<br> SCF_GUESS RESTART </span><span style="color: #800;" class="styled-by-prettify"># defaults to ATOMIC without wfn present, no need to deviate from this unless using k-points</span><span style="color: #000;" class="styled-by-prettify"><br> EPS_SCF </span><span style="color: #066;" class="styled-by-prettify">1.0E-06</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #800;" class="styled-by-prettify"># slightly tighter</span><span style="color: #000;" class="styled-by-prettify"><br> MAX_SCF </span><span style="color: #066;" class="styled-by-prettify">30</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #800;" class="styled-by-prettify"># range of 20-40 is fine</span><span style="color: #000;" class="styled-by-prettify"><br> </span><span style="color: #660;" class="styled-by-prettify">&</span><span style="color: #000;" class="styled-by-prettify">OT T </span><span style="color: #800;" class="styled-by-prettify"># use instead of full diagonalization for non-metals</span><span style="color: #000;" class="styled-by-prettify"><br> MINIMIZER DIIS<br> PRECONDITIONER FULL_ALL<br> ENERGY_GAP </span><span style="color: #066;" class="styled-by-prettify">0.002</span><span style="color: #000;" class="styled-by-prettify"><br> </span><span style="color: #660;" class="styled-by-prettify">&</span><span style="color: #008;" class="styled-by-prettify">END</span><span style="color: #000;" class="styled-by-prettify"> OT<br> </span><span style="color: #660;" class="styled-by-prettify">&</span><span style="color: #000;" class="styled-by-prettify">OUTER_SCF T<br> EPS_SCF </span><span style="color: #066;" class="styled-by-prettify">1e-6</span><span style="color: #000;" class="styled-by-prettify"><br> MAX_SCF </span><span style="color: #066;" class="styled-by-prettify">20</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #800;" class="styled-by-prettify"># will update preconditioner up to 20 times before giving up</span><span style="color: #000;" class="styled-by-prettify"><br> </span><span style="color: #660;" class="styled-by-prettify">&</span><span style="color: #008;" class="styled-by-prettify">END</span><span style="color: #000;" class="styled-by-prettify"> OUTER_SCF <br> </span><span style="color: #660;" class="styled-by-prettify">&</span><span style="color: #008;" class="styled-by-prettify">END</span><span style="color: #000;" class="styled-by-prettify"> SCF<br></span></div></code></div></div><div><br>-T<br><br></div><br>On Tuesday, October 22, 2019 at 10:17:51 AM UTC-3, Carlos Bornes wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">Hi there,<div><br></div><div>I'm quite new to CP2K, I've decided to move from the 'HOW TO' examples from CP2K's website and apply what I've learn in the materials of my research but I got stuck both in the optimization of the Cutoff and the Geom Opt. I started by replacing one of the Si atoms by and Al atom and adding a H close to the Al.</div><div>I've tried to optimize optimize the Cutoff while Real Cutoff = 60 but it seems that the energy does not converge.</div><div><br></div><div>After that I've decided to move one with Cuttoff=300 and Real_Cutoff=60 and the calculation seems to stop in the middle of the 9 iteration without converging </div><div><br></div><div>The input and output files for Geo Opt and Cutoff results are attached</div><div><br></div><div>Thank you</div></div></blockquote></div>