<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">Dear jt Yang, <div class=""><br class=""></div><div class="">the basis set convergence you observed is already very good! Increasing </div><div class="">the cutoff values further, but don’t forget that other parameters such as </div><div class="">EPS_SCF and EPS_DEFAULT may have a much bigger impact. </div><div class="">In general, you may ask yourself if your target is to single out the PBE limit, </div><div class="">or to do the most accurate calculation within given computational resources. </div><div class="">In the case of the latter, available computer time is most likely better spend </div><div class=""><div>by simply increasing the level of theory beyond GGA-based DFT than </div><div>painstakingly trying to improve upon an already converged basis. </div><div><br class=""></div><div>Cheers, </div><div>Thomas</div><div><br class=""><blockquote type="cite" class=""><div class="">Am 28.07.2020 um 08:23 schrieb jt Yang <<a href="mailto:jtyan...@gmail.com" class="">jtyan...@gmail.com</a>>:</div><br class="Apple-interchange-newline"><div class=""><div dir="ltr" class="">Hi,<br class=""><div class=""><br class=""></div><div class="">I got a energy converge problem on a surface system.</div><div class=""><br class=""></div><div class="">- system: TiO2 slab with MeCN adsorbed at it, 192 atoms, vaccum layer 20 angs.</div><div class="">- with `NGRIDS=4, REL_CUTOFF=<font color="#006666" class="">80, CUTOFF=1200` and NLCC basis, as adviced by the <a href="https://groups.google.com/forum/#!topic/cp2k/GwdlTOVgBYc" class="">post</a>, the convergence i got is e-5 a.u.</font></div><div class=""><font color="#006666" class="">- could I push it to e-6 a.u. with higher `NGRIDS` or `REL_CUTOFF`, is that make sense?</font></div><div class=""><font color="#006666" class="">- or for a system like this, it's not realistic to that high accuracy?</font></div><div class=""><font color="#006666" class=""><br class=""></font></div><div class=""><font color="#006666" class="">here is my result:</font></div><div class=""><font color="#006666" class="">relcutoff cutoff E a.u. (PBE)</font></div><div class=""><font color="#006666" class=""><div class="">80 600 -4644.229268091786</div><div class="">80 700 -4644.229265371339</div><div class="">80 800 -4644.229242358915</div><div class="">80 900 -4644.229242904181</div><div class="">80 1000 -4644.229242703446</div><div class="">80 1100 -4644.229243509899</div><div class="">80 1200 -4644.229242879066</div></font></div><div class=""><font color="#006666" class=""><br class=""></font></div><div class=""><div class="">Best wishes,</div><div class="">jtYang</div></div></div><div class=""><br class="webkit-block-placeholder"></div>
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