<html xmlns:o="urn:schemas-microsoft-com:office:office" xmlns:w="urn:schemas-microsoft-com:office:word" xmlns:m="http://schemas.microsoft.com/office/2004/12/omml" xmlns="http://www.w3.org/TR/REC-html40"> <head> <meta http-equiv="Content-Type" content="text/html; charset=utf-8"> <meta name="Generator" content="Microsoft Word 15 (filtered medium)"> <style></style> </head> <body lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"> <div class="WordSection1"> <p class="MsoNormal"><span lang="DE-CH" style="mso-fareast-language:EN-US">Hi Mostafa<o:p></o:p></span></p> <p class="MsoNormal"><span lang="DE-CH" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language: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.<o:p></o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">HTH<o:p></o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">Matthias<o:p></o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p> <div style="border:none;border-top:solid #B5C4DF 1.0pt;padding:3.0pt 0cm 0cm 0cm"> <p class="MsoNormal" style="margin-left:36.0pt"><b><span style="font-size:12.0pt;color:black">From: </span></b><span style="font-size:12.0pt;color:black">"cp2k@googlegroups.com" <cp2k@googlegroups.com> on behalf of Mostafa Abedi <abedimostafa755@gmail.com><br> <b>Reply to: </b>"cp2k@googlegroups.com" <cp2k@googlegroups.com><br> <b>Date: </b>Friday, 10 June 2022 at 18:36<br> <b>To: </b>"cp2k@googlegroups.com" <cp2k@googlegroups.com><br> <b>Subject: </b>Re: [CP2K:17122] Question about poisson solver in cp2k<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">Hi.<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">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:<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><i>&POISSON<br> PERIODIC XYZ<br> PSOLVER PERIODIC<br> &END</i><o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><i>.</i><o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><i>.</i><o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><i>.</i><o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><i>&CELL<br> ABC [angstrom] 23.0 23.0 23.0<br> &END CELL</i><o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">Thanks,<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">Mostafa<o:p></o:p></p> </div> <p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p> <div> <div> <p class="MsoNormal" style="margin-left:36.0pt">On Friday, June 10, 2022 at 11:49:53 AM UTC-4 alexbro...@gmail.com wrote:<o:p></o:p></p> </div> <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" style="margin-left:36.0pt">Thanks Anna for the prompt response.<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">Best,<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">Alex<o:p></o:p></p> </div> <p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p> <div> <div> <p class="MsoNormal" style="margin-left:36.0pt">On Thursday, 9 June 2022 at 23:31:53 UTC-4 <span class="MsoHyperlink">hehn...@gmail.com</span> wrote:<o:p></o:p></p> </div> <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" style="margin-left:36.0pt">Dear Alex, <o:p></o:p></p> <div> <p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">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.<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">Best regards,<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">Anna <o:p></o:p></p> </div> </div> <p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p> <div> <div> <p class="MsoNormal" style="margin-left:36.0pt">Am Fr., 10. Juni 2022 um 05:21 Uhr schrieb Alex Brown <alexbro...@gmail.com>:<o:p></o:p></p> </div> </div> <div> <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" style="margin-left:36.0pt">Dear all,<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">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.<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"> &POISSON<o:p></o:p></p> </div> <p class="MsoNormal" style="margin-left:36.0pt"> PERIODIC XYZ<br> POISSON_SOLVER PERIODIC<o:p></o:p></p> <div> <p class="MsoNormal" style="margin-left:36.0pt"> &END POISSON<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">Looking forward to the reply.<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">Best,<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">Alex<o:p></o:p></p> </div> <p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p> </blockquote> </div> <div> <blockquote style="border:none;border-left:solid #CCCCCC 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-right:0cm"> <p class="MsoNormal" style="margin-left:36.0pt">-- <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 cp2k+uns...@googlegroups.com.<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" target="_blank"> https://groups.google.com/d/msgid/cp2k/74e33b74-ca70-4545-80f4-796841638ae5n%40googlegroups.com</a>.<o:p></o:p></p> </blockquote> </div> </blockquote> </div> </blockquote> </div> <p class="MsoNormal" style="margin-left:36.0pt">-- <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/8b382ef0-e9ed-4ab4-95ce-fee7801f5ebbn%40googlegroups.com?utm_medium=email&utm_source=footer"> https://groups.google.com/d/msgid/cp2k/8b382ef0-e9ed-4ab4-95ce-fee7801f5ebbn%40googlegroups.com</a>.<br> <br> <o:p></o:p></p> </div> </body> </html> <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/91DEC143-EEB2-4990-B3F0-32B5AEFD04BA%40psi.ch?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/91DEC143-EEB2-4990-B3F0-32B5AEFD04BA%40psi.ch</a>.<br />