<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 Rajorshi<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">Can you provide a simple case to reproduce your observation?<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 Rajorshi Chattopadhyay <rajorshichat@gmail.com><br> <b>Reply to: </b>"cp2k@googlegroups.com" <cp2k@googlegroups.com><br> <b>Date: </b>Friday, 29 July 2022 at 10:13<br> <b>To: </b>"cp2k@googlegroups.com" <cp2k@googlegroups.com><br> <b>Subject: </b>Re: [CP2K:17412] Restart calculation with charged box<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 Matthias,<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">Thanks for your reply. I do not change the cell charge on restart. However, I find that when I change SCF_GUESS to ATOMIC, the calculation restarts. <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">On Fri, 29 Jul 2022 at 09:14, Krack Matthias (PSI) <<a href="mailto:matthias.krack@psi.ch">matthias.krack@psi.ch</a>> 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> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:36.0pt"> <span lang="EN-US">Hi Rajorshi</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:36.0pt"> <span lang="EN-US"> </span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:36.0pt"> <span lang="EN-US">Basically, the wavefunction restart should also work for charged cells. You cannot change, however, the cell charge on restart.</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:36.0pt"> <span lang="EN-US"> </span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:36.0pt"> <span lang="EN-US">Best regards</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:36.0pt"> <span lang="EN-US"> </span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:36.0pt"> <span lang="EN-US">Matthias</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:36.0pt"> <span lang="EN-US"> </span><o:p></o:p></p> <div style="border:none;border-top:solid #B5C4DF 1.0pt;padding:3.0pt 0cm 0cm 0cm"> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <b><span style="font-size:12.0pt;color:black">From: </span></b><span style="font-size:12.0pt;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 Rajorshi Chattopadhyay <<a href="mailto:rajorshichat@gmail.com" target="_blank">rajorshichat@gmail.com</a>><br> <b>Reply 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>Date: </b>Friday, 29 July 2022 at 00:05<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>[CP2K:17407] Restart calculation with charged box</span><o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> Hello all, <o:p></o:p></p> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> I am trying to restart a simulation where the box has a net charge. I add the following lines in the input file -<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <span style="font-size:8.5pt;font-family:Menlo;color:black">&EXT_RESTART</span><o:p></o:p></p> </div> <div> <p style="mso-margin-top-alt:5.0pt;margin-right:0cm;margin-bottom:0cm;margin-left:72.0pt;font-stretch:normal"> <span class="gmail-m1154969204370199220gmail-apple-converted-space"><span style="font-size:8.5pt;font-family:Menlo;color:black"> </span></span><span style="font-size:8.5pt;font-family:Menlo;color:black">RESTART_FILE_NAME Brine_500_IR_Bulk-1.restart</span><o:p></o:p></p> <p style="mso-margin-top-alt:5.0pt;margin-right:0cm;margin-bottom:0cm;margin-left:72.0pt;font-stretch:normal"> <span style="font-size:8.5pt;font-family:Menlo;color:black">&END EXT_RESTART</span><o:p></o:p></p> <p style="mso-margin-top-alt:5.0pt;margin-right:0cm;margin-bottom:12.0pt;margin-left:72.0pt;font-stretch:normal"> <o:p> </o:p></p> <p style="mso-margin-top-alt:5.0pt;margin-right:0cm;margin-bottom:0cm;margin-left:72.0pt;font-stretch:normal"> <span style="font-size:8.5pt;font-family:Menlo;color:black">FORCE_EVAL/DFT/CHARGE -1</span><o:p></o:p></p> <p style="mso-margin-top-alt:5.0pt;margin-right:0cm;margin-bottom:0cm;margin-left:72.0pt;font-stretch:normal"> <span style="font-size:8.5pt;font-family:Menlo;color:black">FORCE_EVAL/DFT/SCF/SCF_GUESS RESTART</span><o:p></o:p></p> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> I find that this works for simulations where the net charge of the cell is 0. However, for charged cells, the calculation does not start. Am I missing something here ?<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> Thank you for your help/suggestions.<o:p></o:p></p> </div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> -- <o:p></o:p></p> <div> <div> <div> <div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <span style="font-family:"Arial",sans-serif">With Regards,</span><o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <span style="font-family:"Arial",sans-serif">Rajorshi Chattopadhyay,</span><o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <span style="font-family:"Arial",sans-serif">PhD Researcher in Mineralogy/Crystallography,</span><o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <span style="font-family:"Arial",sans-serif">Institut für Geologie und Mineralogie,</span><o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <span style="font-family:"Arial",sans-serif">Universität zu Köln, Germany</span><o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <span style="font-size:12.0pt"> </span><o:p></o:p></p> </div> </div> </div> </div> </div> </div> </div> <p class="MsoNormal" style="mso-margin-top-alt:auto;margin-bottom:12.0pt;margin-left:72.0pt"> -- <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" 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/CACTJSRdyjtMiod9hR2D%2B4CtUvkvb%3DQyi5NpFyKuKFwgLycXULg%40mail.gmail.com?utm_medium=email&utm_source=footer" target="_blank"> https://groups.google.com/d/msgid/cp2k/CACTJSRdyjtMiod9hR2D%2B4CtUvkvb%3DQyi5NpFyKuKFwgLycXULg%40mail.gmail.com</a>.<o:p></o:p></p> </div> </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" 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/750F2EFE-CDC6-46FC-8180-60AB795B0CE6%40psi.ch?utm_medium=email&utm_source=footer" target="_blank"> https://groups.google.com/d/msgid/cp2k/750F2EFE-CDC6-46FC-8180-60AB795B0CE6%40psi.ch</a>.<o:p></o:p></p> </blockquote> </div> <p class="MsoNormal" style="margin-left:36.0pt"><br clear="all"> <o:p></o:p></p> <div> <p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p> </div> <p class="MsoNormal" style="margin-left:36.0pt">-- <o:p></o:p></p> <div> <div> <div> <div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-family:"Arial",sans-serif">With Regards,</span><o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-family:"Arial",sans-serif">Rajorshi Chattopadhyay,</span><o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-family:"Arial",sans-serif">PhD Researcher in Mineralogy/Crystallography,</span><o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-family:"Arial",sans-serif">Institut für Geologie und Mineralogie,</span><o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-family:"Arial",sans-serif">Universität zu Köln, Germany</span><o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:12.0pt"><o:p> </o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:9.5pt"></span><span style="font-size:12.0pt"><o:p></o:p></span></p> </div> </div> </div> </div> </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/CACTJSRcEDML1ptU5X3KrpFTz960rHx8DVh0AiuqsAugDg6VT6A%40mail.gmail.com?utm_medium=email&utm_source=footer"> https://groups.google.com/d/msgid/cp2k/CACTJSRcEDML1ptU5X3KrpFTz960rHx8DVh0AiuqsAugDg6VT6A%40mail.gmail.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/ECA01B18-0C69-43B6-9385-78ECB6F1F45B%40psi.ch?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/ECA01B18-0C69-43B6-9385-78ECB6F1F45B%40psi.ch</a>.<br />