<div dir="ltr">Dear Zdenek,<div><br></div><div>thanks a lot for your reply!</div><div><br></div><div>Using your instructions for the case a=-b=0.25, however, it seems to me that I do not get the HSE parameters. From the examples for HSE in the regtests, SCALE_X in &PBE should be 0 and SCALE_X0 in &XWPBE should be 1.0, while with your instructions I get the opposite, 1 and 0. Should I simply swap the two definitions, so SCALE_X in &PBE equal to 0 and SCALE_X0 in &XWPBE equal to <b style="text-indent: 7px;">1-a-b?</b><br><br>Thanks again.</div><div>Simone</div><div><br>On Thursday, May 2, 2019 at 5:45:49 PM UTC+2, Zdenek Futera wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div lang="EN-GB" link="blue" vlink="purple"><div><p class="MsoNormal">Dear Simone,</p><p class="MsoNormal"> </p><p class="MsoNormal">To get the general 1/r = (a+b erf(mu*r))/r + (1 - (a+b erf(mu*r)))/r operator splitting you need to specify</p><p class="MsoNormal"> </p><p class="MsoNormal">&XC_FUNCTIONAL no_shortcut</p><p class="MsoNormal" style="text-indent:5.25pt">&PBE</p><p class="MsoNormal" style="text-indent:5.25pt"> PARAMETRIZATION orig</p><p class="MsoNormal" style="text-indent:5.25pt"> SCALE_C 1.0</p><p class="MsoNormal" style="text-indent:5.25pt"> SCALE_X <b>1-a-b</b></p><p class="MsoNormal" style="text-indent:5.25pt"> &END PBE</p><p class="MsoNormal" style="text-indent:5.25pt"> &XWPBE</p><p class="MsoNormal" style="text-indent:5.25pt"> OMEGA <b>mu</b></p><p class="MsoNormal" style="text-indent:5.25pt"> SCALE_X <b>b</b></p><p class="MsoNormal" style="text-indent:5.25pt"> SCALE_X0 0.0</p><p class="MsoNormal" style="text-indent:5.25pt"> &END XWPBE</p><p class="MsoNormal">&END XC_FUNCTIONAL</p><p class="MsoNormal">&HF</p><p class="MsoNormal" style="text-indent:5.25pt">&INTERACTION_POTENTIAL</p><p class="MsoNormal" style="text-indent:5.25pt"> POTENTIAL_TYPE mix_cl</p><p class="MsoNormal" style="text-indent:5.25pt"> OMEGA <b>mu</b></p><p class="MsoNormal" style="text-indent:5.25pt"> SCALE_COULOMB <b>a</b></p><p class="MsoNormal" style="text-indent:5.25pt"> SCALE_LONGRANGE <b>b</b></p><p class="MsoNormal" style="text-indent:5.25pt">&END INTERACTION_POTENTIAL</p><p class="MsoNormal">&END HF</p><p class="MsoNormal"> </p><p class="MsoNormal">Regards,</p><p class="MsoNormal"> </p><p class="MsoNormal">Zdenek</p><p class="MsoNormal"> </p><p class="MsoNormal"> </p><p class="MsoNormal"> </p><div style="border:none;border-top:solid #b5c4df 1.0pt;padding:3.0pt 0cm 0cm 0cm"><p class="MsoNormal"><b><span style="font-size:12.0pt;color:black">From: </span></b><span style="font-size:12.0pt;color:black"><<a href="javascript:" target="_blank" gdf-obfuscated-mailto="UdLXpRKcAAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">c...@googlegroups.com</a>> on behalf of Simone Piccinin <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="UdLXpRKcAAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">pic...@gmail.com</a>><br><b>Reply-To: </b><<a href="javascript:" target="_blank" gdf-obfuscated-mailto="UdLXpRKcAAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">c...@googlegroups.com</a>><br><b>Date: </b>Thursday, 2 May 2019 at 16:35<br><b>To: </b>cp2k <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="UdLXpRKcAAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">c...@googlegroups.com</a>><br><b>Subject: </b>[CP2K:11654] Re: Range Separated hybrid XC</span></p></div><div><p class="MsoNormal"> </p></div><div><p class="MsoNormal">Dear All,</p><div><p class="MsoNormal"> </p></div><div><div><p class="MsoNormal">I’m interested in performing a calculation with range separated hybrid functionals, where the 1/r operator is written in the general form 1/r = {1-[a+b*erf(mu*r)]}/r + [a+b*erf(mu*r)]/r. </p></div><div><p class="MsoNormal">I had a look at the description of the keywords and I think one can do this with the following setting: </p></div><div><p class="MsoNormal"> </p></div><div><p class="MsoNormal">&INTERACTION_POTENTIAL</p></div><div><p class="MsoNormal"> POTENTIAL_TYPE MIX_CL </p></div><div><p class="MsoNormal"> SCALE_COULOMB a</p></div><div><p class="MsoNormal"> SCALE_LONGRANGE b</p></div><div><p class="MsoNormal">&END</p></div><div><p class="MsoNormal">FRACTION 1.0</p></div><div><p class="MsoNormal"> </p></div><div><p class="MsoNormal">One can recover the HSE functional with a=-b=0.25 and u=0.11, and indeed I could reproduce the HSE total energy of the example regtest-hybrid-3/CH3-hybrid-<wbr>HSE06-lsd.inp replacing POTENTIAL_TYPE SHORTRANGE with MIX_CL and using the above input parameters. </p></div><div><p class="MsoNormal"> </p></div><div><p class="MsoNormal">I’m not sure, however, how to modify this section of the HSE potential for the generic case:</p></div><div><p class="MsoNormal"> </p></div><div><p class="MsoNormal"> &XWPBE</p></div><div><p class="MsoNormal"> SCALE_X -0.25</p></div><div><p class="MsoNormal"> SCALE_X0 1.0</p></div><div><p class="MsoNormal"> &END</p></div><div><p class="MsoNormal"> &PBE</p></div><div><p class="MsoNormal"> SCALE_X 0.0</p></div><div><p class="MsoNormal"> SCALE_C 1.0</p></div><div><p class="MsoNormal"> &END PBE</p></div><div><p class="MsoNormal"> &END XC_FUNCTIONAL</p></div><div><p class="MsoNormal"> </p></div><div><p class="MsoNormal">How do I express SCALE_X, SCALE_X0 in &XWPBE and SCALE_X in &PBE in terms of a and b?</p></div><div><p class="MsoNormal"> </p></div><div><p class="MsoNormal">Thanks!</p></div><div><p class="MsoNormal">Simone Piccinin</p></div><div><p class="MsoNormal">CNR-IOM, Trieste</p></div><div><p class="MsoNormal"> </p></div><p class="MsoNormal"><br>On Wednesday, November 21, 2018 at 1:03:09 PM UTC+1, Andres Ortega wrote:</p><blockquote style="border:none;border-left:solid #cccccc 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-right:0cm"><div><p class="MsoNormal">Dear CP2K users, </p><div><p class="MsoNormal"> </p></div><div><p class="MsoNormal">I was wondering if you could help me with a doubt? I am curious about something to try on CP2K</p></div><div><p class="MsoNormal"> </p></div><div><p class="MsoNormal">Is it possible to use an RSH exchange-correlation <wbr>functional in cp2k?</p></div><div><p class="MsoNormal"> </p></div><div><p class="MsoNormal">It will be equivalent to use an HSE06 functional with the difference now I can use also LR for PBE?</p></div><div><p class="MsoNormal">Will it follow for example the same shape as the ones introduced in NWChem?</p></div><div><p class="MsoNormal"> </p></div><div><p class="MsoNormal">Thank you for your time </p></div><div><p class="MsoNormal"> </p></div><div><p class="MsoNormal">Andres O.</p></div></div></blockquote></div></div><p class="MsoNormal">-- <br>You received this message because you are subscribed to the Google Groups "cp2k" group.<br>To unsubscribe from this group and stop receiving emails from it, send an email to <a href="javascript:" target="_blank" gdf-obfuscated-mailto="UdLXpRKcAAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.<wbr>com</a>.<br>To post to this group, send email to <a href="javascript:" target="_blank" gdf-obfuscated-mailto="UdLXpRKcAAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">c...@googlegroups.com</a>.<br>Visit this group at <a href="https://groups.google.com/group/cp2k" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/group/cp2k';return true;" onclick="this.href='https://groups.google.com/group/cp2k';return true;">https://groups.google.com/<wbr>group/cp2k</a>.<br>For more options, visit <a href="https://groups.google.com/d/optout" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/d/optout';return true;" onclick="this.href='https://groups.google.com/d/optout';return true;">https://groups.google.com/d/<wbr>optout</a>.<br><br></p></div></div> </blockquote></div></div>