<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="EN-US" style="mso-fareast-language:EN-US">Hi Rajorshi<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">Basically, the wavefunction restart should also work for charged cells. You cannot change, however, the cell charge on restart.<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">Best regards<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 00:05<br> <b>To: </b>"cp2k@googlegroups.com" <cp2k@googlegroups.com><br> <b>Subject: </b>[CP2K:17407] 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">Hello all, <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">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="margin-left:36.0pt"><o:p> </o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><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:0cm;margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal"> <span class="gmail-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<o:p></o:p></span></p> <p style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal"> <span style="font-size:8.5pt;font-family:Menlo;color:black">&END EXT_RESTART<o:p></o:p></span></p> <p style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal"> <span style="font-size:8.5pt;font-family:Menlo;color:black"><br> <br> <o:p></o:p></span></p> <p style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal"> <span style="font-size:8.5pt;font-family:Menlo;color:black">FORCE_EVAL/DFT/CHARGE -1<o:p></o:p></span></p> <p style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal"> <span style="font-size:8.5pt;font-family:Menlo;color:black">FORCE_EVAL/DFT/SCF/SCF_GUESS RESTART<o:p></o:p></span></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">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="margin-left:36.0pt"><o:p> </o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">Thank you for your help/suggestions.<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> </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/CACTJSRdyjtMiod9hR2D%2B4CtUvkvb%3DQyi5NpFyKuKFwgLycXULg%40mail.gmail.com?utm_medium=email&utm_source=footer"> https://groups.google.com/d/msgid/cp2k/CACTJSRdyjtMiod9hR2D%2B4CtUvkvb%3DQyi5NpFyKuKFwgLycXULg%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/750F2EFE-CDC6-46FC-8180-60AB795B0CE6%40psi.ch?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/750F2EFE-CDC6-46FC-8180-60AB795B0CE6%40psi.ch</a>.<br />