<div dir="ltr">Dear Matthias,<div><br></div><div>Thank you for help! </div><div><br></div><div>Hopefully cp2k can install SCCS for GAPW, because certain calculations need all-electron GAPW, such as NMR. So if we want to consider the solvation effect for NMR chemical shift calculation, SCCS is better than adding explicit solvent molecules such as CDCl3 or DMSO-d6 (both common solvents for solution NMR).</div><div><br></div><div>Thanks!</div><div><br></div><div>Fangyong </div><div><br></div><div><br></div><div><br><div><br></div><div><br></div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Nov 15, 2023 at 6:56 PM Krack Matthias <<a href="mailto:matthias.krack@psi.ch">matthias.krack@psi.ch</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div class="msg8679742886483372778"> <div lang="en-CH" style="overflow-wrap: break-word;"> <div class="m_8679742886483372778WordSection1"> <p class="MsoNormal"><span lang="DE-CH" style="font-size:11pt">Correct.<u></u><u></u></span></p> <p class="MsoNormal"><span lang="DE-CH" style="font-size:11pt"><u></u> <u></u></span></p> <div id="m_8679742886483372778mail-editor-reference-message-container"> <div> <div style="border-right:none;border-bottom:none;border-left:none;border-top:1pt solid rgb(181,196,223);padding:3pt 0cm 0cm"> <p class="MsoNormal" style="margin-right:0cm;margin-bottom:12pt;margin-left:36pt"> <b><span style="font-size:12pt;color:black">From: </span></b><span style="font-size:12pt;color:black"><a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a> <<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a>> on behalf of Fangyong Yan <<a href="mailto:fangyongyan2023@gmail.com" target="_blank">fangyongyan2023@gmail.com</a>><br> <b>Date: </b>Wednesday, 15 November 2023 at 02:37<br> <b>To: </b><a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a> <<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a>><br> <b>Subject: </b>Re: [CP2K:19501] SCCS is not yet implemented with GAPW?<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt">Dear Matthias,<u></u><u></u></span></p> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt"><u></u> <u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt">According to your answer, SCCS has not been yet implemented for GAPW. <u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt"><u></u> <u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt">And when I set the print level to "low", SCCS did proceed with GAPW. However, the electron density used for the SCCS calculation is not the correct electron density, but the electron density from the soft part which is calculated from the planewave. <u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt"><u></u> <u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt">Am I correct? <u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt"><u></u> <u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt">Thanks!<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt"><u></u> <u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt">Fangyong<u></u><u></u></span></p> </div> </div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt"><u></u> <u></u></span></p> <div> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt">On Wed, Nov 15, 2023 at 3:01 AM Krack Matthias <<a href="mailto:matthias.krack@psi.ch" target="_blank">matthias.krack@psi.ch</a>> wrote:<u></u><u></u></span></p> </div> <blockquote style="border-top:none;border-right:none;border-bottom:none;border-left:1pt solid rgb(204,204,204);padding:0cm 0cm 0cm 6pt;margin-left:4.8pt;margin-right:0cm"> <div> <div> <div> <p class="MsoNormal" style="margin-left:36pt"> <span lang="DE-CH" style="font-size:11pt">Dear Fangyong</span><span style="font-size:11pt"><u></u><u></u></span></p> <p class="MsoNormal" style="margin-left:36pt"> <span lang="DE-CH" style="font-size:11pt"> </span><span style="font-size:11pt"><u></u><u></u></span></p> <p class="MsoNormal" style="margin-left:36pt"> <span lang="EN-US" style="font-size:11pt">Thanks for reporting that issue. I prepared the <a href="https://github.com/cp2k/cp2k/pull/3113" target="_blank">pull request 3113</a> to fix it.</span><span style="font-size:11pt"><u></u><u></u></span></p> <p class="MsoNormal" style="margin-left:36pt"> <span lang="EN-US" style="font-size:11pt"> </span><span style="font-size:11pt"><u></u><u></u></span></p> <p class="MsoNormal" style="margin-left:36pt"> <span lang="EN-US" style="font-size:11pt">Note, that an input prepared for GPW will give the same energy and density with GAPW if the GAPW parameters like EPS_FIT are chosen so that the GAPW soft basis set coincides with the full basis set as used with GPW. Even an exclusion of the larger exponents with GAPW results often only in small differences compared to GPW.</span><span style="font-size:11pt"><u></u><u></u></span></p> <p class="MsoNormal" style="margin-left:36pt"> <span lang="EN-US" style="font-size:11pt"> </span><span style="font-size:11pt"><u></u><u></u></span></p> <p class="MsoNormal" style="margin-left:36pt"> <span lang="EN-US" style="font-size:11pt">Best</span><span style="font-size:11pt"><u></u><u></u></span></p> <p class="MsoNormal" style="margin-left:36pt"> <span lang="EN-US" style="font-size:11pt"> </span><span style="font-size:11pt"><u></u><u></u></span></p> <p class="MsoNormal" style="margin-left:36pt"> <span lang="EN-US" style="font-size:11pt">Matthias </span><span style="font-size:11pt"><u></u><u></u></span></p> <p class="MsoNormal" style="margin-left:36pt"> <span lang="EN-US" style="font-size:11pt"> </span><span style="font-size:11pt"><u></u><u></u></span></p> <div id="m_8679742886483372778m_-204169648150175264mail-editor-reference-message-container"> <div> <div style="border-right:none;border-bottom:none;border-left:none;border-top:1pt solid rgb(181,196,223);padding:3pt 0cm 0cm"> <p class="MsoNormal" style="margin-bottom:12pt;margin-left:72pt"> <b><span style="font-size:12pt;color:black">From: </span></b><span style="font-size:12pt;color:black"><a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a> <<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a>> on behalf of Fangyong Yan <<a href="mailto:fangyongyan2023@gmail.com" target="_blank">fangyongyan2023@gmail.com</a>><br> <b>Date: </b>Tuesday, 14 November 2023 at 17:23<br> <b>To: </b>cp2k <<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a>><br> <b>Subject: </b>[CP2K:19500] SCCS is not yet implemented with GAPW?</span><span style="font-size:11pt"><u></u><u></u></span></p> </div> <p class="MsoNormal" style="margin-left:72pt"> <span style="font-size:11pt">Dear cp2k developers,<u></u><u></u></span></p> <div> <p class="MsoNormal" style="margin-left:72pt"> <span style="font-size:11pt"> <u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:72pt"> <span style="font-size:11pt">I am trying to use Andreussi's method with the all-electron GAPW method. According to the manual, SCCS is not yet implemented with GAPW. <u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:72pt"> <span style="font-size:11pt"> <u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:72pt"> <span style="font-size:11pt">So it is not surprising that the calculation fails with an error message <u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:72pt"> <span style="font-size:11pt">"SCCS is not yet implemented with GAPW" <u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:72pt"> <span style="font-size:11pt"> <u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:72pt"> <span style="font-size:11pt">However, when I change the print_level in the &Global section, from <u></u><u></u></span></p> </div> <div> <p style="margin-left:72pt">PRINT_LEVEL Medium to PRINT_LEVEL low, <u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:72pt"> <span style="font-size:11pt">The error message does not appear and the calculation proceeded, and give a SCCS polarization energy. [Because GPW does work for SCCS, I used GPW + pseudopotential, and with the same solvent, and obtain a similar polarization energy].<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:72pt"> <span style="font-size:11pt"> <u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:72pt"> <span style="font-size:11pt">So my questions are:<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:72pt"> <span style="font-size:11pt">1) if SCCS is not implemented with GAPW, then even we set print_level to low, it should give an error message;<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:72pt"> <span style="font-size:11pt"> <u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:72pt"> <span style="font-size:11pt">2) if SCCS is not implemented with GAPW, <u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:72pt"> <span style="font-size:11pt">why is not yet implemented? <u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:72pt"> <span style="font-size:11pt">and<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:72pt"> <span style="font-size:11pt">what is the SCCS polarization energy (when I set the print_level = low)?<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:72pt"> <span style="font-size:11pt"> <u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:72pt"> <span style="font-size:11pt">Thanks for your code!<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:72pt"> <span style="font-size:11pt"> <u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:72pt"> <span style="font-size:11pt">Best regards,<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:72pt"> <span style="font-size:11pt"> <u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:72pt"> <span style="font-size:11pt">Fangyong<u></u><u></u></span></p> </div> <p class="MsoNormal" style="margin-left:72pt"> <span style="font-size:11pt">-- <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="mailto:cp2k+unsubscribe@googlegroups.com" target="_blank">cp2k+unsubscribe@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/65c8b093-8c12-4922-becd-6025a1e9c2d5n%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank"> https://groups.google.com/d/msgid/cp2k/65c8b093-8c12-4922-becd-6025a1e9c2d5n%40googlegroups.com</a>.<u></u><u></u></span></p> </div> </div> </div> </div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt">-- <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="mailto:cp2k+unsubscribe@googlegroups.com" target="_blank">cp2k+unsubscribe@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/ZRAP278MB0827DB1EFC361BCD63D9AC6BF4B2A%40ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM?utm_medium=email&utm_source=footer" target="_blank"> https://groups.google.com/d/msgid/cp2k/ZRAP278MB0827DB1EFC361BCD63D9AC6BF4B2A%40ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM</a>.<u></u><u></u></span></p> </div> </blockquote> </div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt">-- <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="mailto:cp2k+unsubscribe@googlegroups.com" target="_blank">cp2k+unsubscribe@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/CA%2BV2FfDCvwPTYUa2%3DCrs%2BPKpOmeweWX6btroj302nF8emOY-Xw%40mail.gmail.com?utm_medium=email&utm_source=footer" target="_blank"> https://groups.google.com/d/msgid/cp2k/CA%2BV2FfDCvwPTYUa2%3DCrs%2BPKpOmeweWX6btroj302nF8emOY-Xw%40mail.gmail.com</a>.<u></u><u></u></span></p> </div> </div> </div> </div> <p></p> -- <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="mailto:cp2k+unsubscribe@googlegroups.com" target="_blank">cp2k+unsubscribe@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/ZRAP278MB08274D2554819BA84BDE4B94F4B1A%40ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM?utm_medium=email&utm_source=footer" target="_blank">https://groups.google.com/d/msgid/cp2k/ZRAP278MB08274D2554819BA84BDE4B94F4B1A%40ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM</a>.<br> </div></blockquote></div> <p></p> -- <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="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br /> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/CA%2BV2FfC%3DwXG0E%2BHZHguwwSJeTfk5YjO2VKWm5h2VawaHJUsB6A%40mail.gmail.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/CA%2BV2FfC%3DwXG0E%2BHZHguwwSJeTfk5YjO2VKWm5h2VawaHJUsB6A%40mail.gmail.com</a>.<br />