<html><head><meta http-equiv="Content-Type" content="text/html charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">Dear Simin, <div class=""><br class=""></div><div class=""><div><blockquote type="cite" class=""><div class=""><div dir="ltr" style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""><div class="">1) What about scc dftb? do we need grids there? I mean as far as I undrestoond where ever we use wave-function in cp2k we need grids as it uses amixd of Gaussian s and plane-waves.</div></div></div></blockquote><div>also no, it doesn’t make any difference if you are using scc or not. </div><br class=""><blockquote type="cite" class=""><div dir="ltr" style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""><div class="">3) But in most of nonscc cases like 100% of cp2k regtest I see that the ewald sum is not used so the electrostatic part is calculated form the direct equation and not ewald sum.</div></div></blockquote>All regtests in the nonscc folder are with PERIODIC NONE, i.e. isolated clusters.</div><div><br class=""></div><div>Cheers, </div><div>Thomas</div><div><br class=""></div><div><blockquote type="cite" class=""><div dir="ltr" style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""><div class="">I appreciate any help in advance,</div><div class="">Simin Pahlavi<br class="">On Monday, September 16, 2019 at 9:52:45 AM UTC+2, Xin Wu wrote:<blockquote class="gmail_quote" style="margin: 0px 0px 0px 0.8ex; border-left-width: 1px; border-left-style: solid; border-left-color: rgb(204, 204, 204); padding-left: 1ex;"><div dir="ltr" class="">Hello,<div class=""><br class="">On Sunday, September 15, 2019 at 11:49:57 AM UTC+2, simin pahlavi wrote:<blockquote class="gmail_quote" style="margin: 0px 0px 0px 0.8ex; border-left-width: 1px; border-left-style: solid; border-left-color: rgb(204, 204, 204); padding-left: 1ex;"><div dir="ltr" class=""><div class="">1) If my input is set up correctly for these type of calculation.</div></div></blockquote><div class=""><br class=""></div><div class="">No. There are several errors in the FORCE_EVAL section:</div><div class=""><br class=""></div><div class="">1. MGRID is only relevant to DFT, but not NONSCC-DFTB (please see the DFT section in the CP2K manual).</div><div class=""><br class=""></div><div class="">2. You have an open QS section, please &END QS.</div><div class=""><br class=""></div><div class="">3. In the POISSON section, you are requesting periodic boundary conditions. Please enable FORCE_EVAL%DFT%QS%DFTB%<wbr class="">DO_EWALD also.</div><div class=""><br class=""></div><div class="">4. There may be some other errors in your input file.</div><div class=""> </div><blockquote class="gmail_quote" style="margin: 0px 0px 0px 0.8ex; border-left-width: 1px; border-left-style: solid; border-left-color: rgb(204, 204, 204); padding-left: 1ex;"><div dir="ltr" class=""><div class="">2) Normally what the range of cuttof in nonscc dftb should be?</div></div></blockquote><div class=""><br class=""></div><div class="">Normally there is no cutoff in DFTB.</div><div class=""> </div><blockquote class="gmail_quote" style="margin: 0px 0px 0px 0.8ex; border-left-width: 1px; border-left-style: solid; border-left-color: rgb(204, 204, 204); padding-left: 1ex;"><div dir="ltr" class=""><div class="">3) how should I decide on type of mixing , based on convergence speed up only?</div></div></blockquote><div class=""><br class=""></div><div class="">You're using NONSCC-DFTB. As the name has already implied, there is no SCF iteration at all.</div><div class=""><br class=""></div><div class="">The MIXING approach is only for the SCF procedure. It generates new density matrix by mixing the electron density in the current iteration with that from the preceding SCF iteration, so that the variation of electron density during the SCF procedure becomes smooth and therefore it leads accelerated convergence. The default values are robust enough for most of applications. Hence, it's better to use these default settings.</div><div class=""> </div><blockquote class="gmail_quote" style="margin: 0px 0px 0px 0.8ex; border-left-width: 1px; border-left-style: solid; border-left-color: rgb(204, 204, 204); padding-left: 1ex;"><div dir="ltr" class=""><div class="">Thanks in advance,</div></div></blockquote><div class=""><br class=""></div><div class="">You're welcome!</div></div><div class=""><br class=""></div><div class=""><br class=""></div></div></blockquote></div></div><div style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""><br class="webkit-block-placeholder"></div><span style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; 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