<div dir="ltr">Dear Mostafa,<div><br></div><div>it has to be specified for non-periodic computations, so that you then have to put POISSON_SOLVER WAVELET / PERIODIC NONE in the POISSON section and PERIODIC NONE in the CELL section.</div><div><br></div><div>Best regards,</div><div><br></div><div>Anna </div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Am Fr., 10. Juni 2022 um 19:49 Uhr schrieb Mostafa Abedi <<a href="mailto:abedimostafa755@gmail.com">abedimostafa755@gmail.com</a>>:<br></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"><div dir="auto">Many thanks Matthias for your reply. So, basically there is no need for the "<i>&POISSON</i> " section and it can be like this for periodic and non-periodic calculations: <br></div><div dir="auto"><br></div><div><b>For periodic calculations:</b></div><div></div><div> <i>&CELL<br>ABC [angstrom] 23.0 23.0 23.0<br>&END CELL</i></div><div><i><br></i></div><div><i> </i><div><b>For non-periodic calculations:</b></div><div></div><div> <i>&CELL<br>ABC [angstrom] 23.0 23.0 23.0</i></div><div><i>PERIODIC NONE</i></div><div><i>&END CELL</i></div><div><i><br></i></div><div>Right?</div><div><i><br></i></div><div>Mostafa<i><br></i> </div> </div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, Jun 10, 2022, 12:52 Krack Matthias (PSI) <<a href="mailto:matthias.krack@psi.ch" rel="noreferrer noreferrer" target="_blank">matthias.krack@psi.ch</a>> wrote:<br></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 lang="en-CH"> <div> <p class="MsoNormal"><span lang="DE-CH">Hi Mostafa<u></u><u></u></span></p> <p class="MsoNormal"><span lang="DE-CH"><u></u> <u></u></span></p> <p class="MsoNormal"><span lang="EN-US">PERIODIC XYZ is the default like PSOLVER PERIODIC. Thus, in your case, you could drop the &POISSON section and leave the &CELL section asis.<u></u><u></u></span></p> <p class="MsoNormal"><span lang="EN-US"><u></u> <u></u></span></p> <p class="MsoNormal"><span lang="EN-US">HTH<u></u><u></u></span></p> <p class="MsoNormal"><span lang="EN-US"><u></u> <u></u></span></p> <p class="MsoNormal"><span lang="EN-US">Matthias<u></u><u></u></span></p> <p class="MsoNormal"><span lang="EN-US"><u></u> <u></u></span></p> <div style="border-color:rgb(181,196,223) currentcolor currentcolor;border-style:solid none none;border-width:1pt medium medium;padding:3pt 0cm 0cm"> <p class="MsoNormal" style="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" rel="noreferrer noreferrer noreferrer" target="_blank">cp2k@googlegroups.com</a>" <<a href="mailto:cp2k@googlegroups.com" rel="noreferrer noreferrer noreferrer" target="_blank">cp2k@googlegroups.com</a>> on behalf of Mostafa Abedi <<a href="mailto:abedimostafa755@gmail.com" rel="noreferrer noreferrer noreferrer" target="_blank">abedimostafa755@gmail.com</a>><br> <b>Reply to: </b>"<a href="mailto:cp2k@googlegroups.com" rel="noreferrer noreferrer noreferrer" target="_blank">cp2k@googlegroups.com</a>" <<a href="mailto:cp2k@googlegroups.com" rel="noreferrer noreferrer noreferrer" target="_blank">cp2k@googlegroups.com</a>><br> <b>Date: </b>Friday, 10 June 2022 at 18:36<br> <b>To: </b>"<a href="mailto:cp2k@googlegroups.com" rel="noreferrer noreferrer noreferrer" target="_blank">cp2k@googlegroups.com</a>" <<a href="mailto:cp2k@googlegroups.com" rel="noreferrer noreferrer noreferrer" target="_blank">cp2k@googlegroups.com</a>><br> <b>Subject: </b>Re: [CP2K:17122] Question about poisson solver in cp2k<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><u></u> <u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt">Hi.<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt">I've got a question for this topic. Would that be necessary to specify "PERIODIC XYZ" in the CELL section in addition to the POISSON section in order to perform periodic calculations? I mean, would this settings be enough for periodic calculations:<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><u></u> <u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><i>&POISSON<br> PERIODIC XYZ<br> PSOLVER PERIODIC<br> &END</i><u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><i>.</i><u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><i>.</i><u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><i>.</i><u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><i>&CELL<br> ABC [angstrom] 23.0 23.0 23.0<br> &END CELL</i><u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><u></u> <u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt">Thanks,<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt">Mostafa<u></u><u></u></p> </div> <p class="MsoNormal" style="margin-left:36pt"><u></u> <u></u></p> <div> <div> <p class="MsoNormal" style="margin-left:36pt">On Friday, June 10, 2022 at 11:49:53 AM UTC-4 <a href="mailto:alexbro...@gmail.com" rel="noreferrer noreferrer noreferrer" target="_blank">alexbro...@gmail.com</a> wrote:<u></u><u></u></p> </div> <blockquote style="border-color:currentcolor currentcolor currentcolor rgb(204,204,204);border-style:none none none solid;border-width:medium medium medium 1pt;padding:0cm 0cm 0cm 6pt;margin-left:4.8pt;margin-right:0cm"> <div> <p class="MsoNormal" style="margin-left:36pt">Thanks Anna for the prompt response.<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><u></u> <u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt">Best,<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt">Alex<u></u><u></u></p> </div> <p class="MsoNormal" style="margin-left:36pt"><u></u> <u></u></p> <div> <div> <p class="MsoNormal" style="margin-left:36pt">On Thursday, 9 June 2022 at 23:31:53 UTC-4 <span><a href="mailto:hehn...@gmail.com" rel="noreferrer noreferrer noreferrer" target="_blank">hehn...@gmail.com</a></span> wrote:<u></u><u></u></p> </div> <blockquote style="border-color:currentcolor currentcolor currentcolor rgb(204,204,204);border-style:none none none solid;border-width:medium medium medium 1pt;padding:0cm 0cm 0cm 6pt;margin-left:4.8pt;margin-right:0cm"> <div> <p class="MsoNormal" style="margin-left:36pt">Dear Alex, <u></u><u></u></p> <div> <p class="MsoNormal" style="margin-left:36pt"><u></u> <u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt">the section is specifying which kind of solver to use for the Poisson equation. PERIODIC XYZ and POISSON_SOLVER PERIODIC are the default values and suitable if you are running calculations on periodic systems. Adding the section thus not chances the result. You only have to change the default if you are switching e.g. to 2D or molecular systems. Periodicity in the CELL section needs to be specified in addition.<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><u></u> <u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt">Best regards,<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><u></u> <u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt">Anna <u></u><u></u></p> </div> </div> <p class="MsoNormal" style="margin-left:36pt"><u></u> <u></u></p> <div> <div> <p class="MsoNormal" style="margin-left:36pt">Am Fr., 10. Juni 2022 um 05:21 Uhr schrieb Alex Brown <<a href="mailto:alexbro...@gmail.com" rel="noreferrer noreferrer noreferrer" target="_blank">alexbro...@gmail.com</a>>:<u></u><u></u></p> </div> </div> <div> <blockquote style="border-color:currentcolor currentcolor currentcolor rgb(204,204,204);border-style:none none none solid;border-width:medium medium medium 1pt;padding:0cm 0cm 0cm 6pt;margin-left:4.8pt;margin-right:0cm"> <div> <p class="MsoNormal" style="margin-left:36pt">Dear all,<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><u></u> <u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt">I have a very naive question about poisson solver section below in cp2k. In some cp2k examples files I see this section included, but in some I don't. What does this section do in the calculations? Should I include this section or not in my input file? Does it affect results in any way? I did a test run with and without this section and the system energy changed by a small 1.9kJ/mol. I run periodic calculations and set PERIODIC XYZ in CELL section.<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><u></u> <u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"> &POISSON<u></u><u></u></p> </div> <p class="MsoNormal" style="margin-left:36pt"> PERIODIC XYZ<br> POISSON_SOLVER PERIODIC<u></u><u></u></p> <div> <p class="MsoNormal" style="margin-left:36pt"> &END POISSON<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><u></u> <u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt">Looking forward to the reply.<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><u></u> <u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt">Best,<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt">Alex<u></u><u></u></p> </div> <p class="MsoNormal" style="margin-left:36pt"><u></u> <u></u></p> </blockquote> </div> <div> <blockquote style="border-color:currentcolor currentcolor currentcolor rgb(204,204,204);border-style:none none none solid;border-width:medium medium medium 1pt;padding:0cm 0cm 0cm 6pt;margin-left:4.8pt;margin-right:0cm"> <p class="MsoNormal" style="margin-left:36pt">-- <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%2Buns...@googlegroups.com" rel="noreferrer noreferrer noreferrer" target="_blank">cp2k+uns...@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/74e33b74-ca70-4545-80f4-796841638ae5n%40googlegroups.com?utm_medium=email&utm_source=footer" rel="noreferrer noreferrer noreferrer" target="_blank"> https://groups.google.com/d/msgid/cp2k/74e33b74-ca70-4545-80f4-796841638ae5n%40googlegroups.com</a>.<u></u><u></u></p> </blockquote> </div> </blockquote> </div> </blockquote> </div> <p class="MsoNormal" style="margin-left:36pt">-- <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" rel="noreferrer noreferrer noreferrer" 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/8b382ef0-e9ed-4ab4-95ce-fee7801f5ebbn%40googlegroups.com?utm_medium=email&utm_source=footer" rel="noreferrer noreferrer noreferrer" target="_blank"> https://groups.google.com/d/msgid/cp2k/8b382ef0-e9ed-4ab4-95ce-fee7801f5ebbn%40googlegroups.com</a>.<br> <br> <u></u><u></u></p> </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" rel="noreferrer noreferrer noreferrer" 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/91DEC143-EEB2-4990-B3F0-32B5AEFD04BA%40psi.ch?utm_medium=email&utm_source=footer" rel="noreferrer noreferrer noreferrer" target="_blank">https://groups.google.com/d/msgid/cp2k/91DEC143-EEB2-4990-B3F0-32B5AEFD04BA%40psi.ch</a>.<br> </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" 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/CAHQ2YDxn4LNjkO_6RTWsiq5jTfRBv%2BO%3DQLOsjtPU_xx_DbRfRQ%40mail.gmail.com?utm_medium=email&utm_source=footer" target="_blank">https://groups.google.com/d/msgid/cp2k/CAHQ2YDxn4LNjkO_6RTWsiq5jTfRBv%2BO%3DQLOsjtPU_xx_DbRfRQ%40mail.gmail.com</a>.<br> </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/CACM8JBn_s26jECNNSJPUu2vHgmWn4YLBiRHKLBn1W-00gymb%2Bg%40mail.gmail.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/CACM8JBn_s26jECNNSJPUu2vHgmWn4YLBiRHKLBn1W-00gymb%2Bg%40mail.gmail.com</a>.<br />