<div dir="ltr">Hi Matthias,<div><br></div><div>I have attached a folder that contains the following files:</div><div><br></div><div>1. main_eql.inp - input file for equilibration run from where the .wfn and .restart files are generated</div><div>2. main.inp - input file for production run (using restart files)</div><div>3. ****.wfn - wavefunction restart file</div><div>4. ****.restart - simulation restart file</div><div>5. main.out - output that I get when I start production run with wavefunction restart</div><div>6. coord_eql - starting coordinates of atoms</div><div><br></div><div> I thank you for your help.<br><div><br></div><div><br></div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, 29 Jul 2022 at 16:59, Krack Matthias (PSI) <<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-width:1px;border-left-style:solid;border-left-color:rgb(204,204,204);padding-left:1ex"> <div lang="en-CH" style="word-wrap:break-word"> <div class="gmail-m_-6292419943632134112WordSection1"> <p class="MsoNormal"><span lang="DE-CH">Hi Rajorshi<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">Can you provide a simple case to reproduce your observation?<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-style:solid none none;border-top-width:1pt;border-top-color:rgb(181,196,223);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" 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 10:13<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:17412] Restart calculation with charged box<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 Matthias,<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">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. <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">On Fri, 29 Jul 2022 at 09:14, Krack Matthias (PSI) <<a href="mailto:matthias.krack@psi.ch" target="_blank">matthias.krack@psi.ch</a>> wrote:<u></u><u></u></p> </div> <blockquote style="border-style:none none none solid;border-left-width:1pt;border-left-color:rgb(204,204,204);padding:0cm 0cm 0cm 6pt;margin-left:4.8pt;margin-right:0cm"> <div> <div> <p class="MsoNormal" style="margin-left:36pt"> <span lang="EN-US">Hi Rajorshi</span><u></u><u></u></p> <p class="MsoNormal" style="margin-left:36pt"> <span lang="EN-US"> </span><u></u><u></u></p> <p class="MsoNormal" style="margin-left:36pt"> <span lang="EN-US">Basically, the wavefunction restart should also work for charged cells. You cannot change, however, the cell charge on restart.</span><u></u><u></u></p> <p class="MsoNormal" style="margin-left:36pt"> <span lang="EN-US"> </span><u></u><u></u></p> <p class="MsoNormal" style="margin-left:36pt"> <span lang="EN-US">Best regards</span><u></u><u></u></p> <p class="MsoNormal" style="margin-left:36pt"> <span lang="EN-US"> </span><u></u><u></u></p> <p class="MsoNormal" style="margin-left:36pt"> <span lang="EN-US">Matthias</span><u></u><u></u></p> <p class="MsoNormal" style="margin-left:36pt"> <span lang="EN-US"> </span><u></u><u></u></p> <div style="border-style:solid none none;border-top-width:1pt;border-top-color:rgb(181,196,223);padding:3pt 0cm 0cm"> <p class="MsoNormal" style="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 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><u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:72pt"> <u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:72pt"> Hello all, <u></u><u></u></p> <div> <p class="MsoNormal" style="margin-left:72pt"> <u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:72pt"> I am trying to restart a simulation where the box has a net charge. I add the following lines in the input file -<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:72pt"> <u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:72pt"> <span style="font-size:8.5pt;font-family:Menlo;color:black">&EXT_RESTART</span><u></u><u></u></p> </div> <div> <p style="margin-right:0cm;margin-bottom:0cm;margin-left:72pt;font-stretch:normal"> <span class="gmail-m_-6292419943632134112gmail-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><u></u><u></u></p> <p style="margin-right:0cm;margin-bottom:0cm;margin-left:72pt;font-stretch:normal"> <span style="font-size:8.5pt;font-family:Menlo;color:black">&END EXT_RESTART</span><u></u><u></u></p> <p style="margin-right:0cm;margin-bottom:12pt;margin-left:72pt;font-stretch:normal"> <u></u> <u></u></p> <p style="margin-right:0cm;margin-bottom:0cm;margin-left:72pt;font-stretch:normal"> <span style="font-size:8.5pt;font-family:Menlo;color:black">FORCE_EVAL/DFT/CHARGE -1</span><u></u><u></u></p> <p style="margin-right:0cm;margin-bottom:0cm;margin-left:72pt;font-stretch:normal"> <span style="font-size:8.5pt;font-family:Menlo;color:black">FORCE_EVAL/DFT/SCF/SCF_GUESS RESTART</span><u></u><u></u></p> <div> <p class="MsoNormal" style="margin-left:72pt"> <u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:72pt"> 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 ?<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:72pt"> <u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:72pt"> Thank you for your help/suggestions.<u></u><u></u></p> </div> <p class="MsoNormal" style="margin-left:72pt"> -- <u></u><u></u></p> <div> <div> <div> <div> <div> <p class="MsoNormal" style="margin-left:72pt"> <span style="font-family:Arial,sans-serif">With Regards,</span><u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:72pt"> <span style="font-family:Arial,sans-serif">Rajorshi Chattopadhyay,</span><u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:72pt"> <span style="font-family:Arial,sans-serif">PhD Researcher in Mineralogy/Crystallography,</span><u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:72pt"> <span style="font-family:Arial,sans-serif">Institut für Geologie und Mineralogie,</span><u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:72pt"> <span style="font-family:Arial,sans-serif">Universität zu Köln, Germany</span><u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:72pt"> <span style="font-size:12pt"> </span><u></u><u></u></p> </div> </div> </div> </div> </div> </div> </div> <p class="MsoNormal" style="margin-bottom:12pt;margin-left:72pt"> -- <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>.<u></u><u></u></p> </div> </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" 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>.<u></u><u></u></p> </blockquote> </div> <p class="MsoNormal" style="margin-left:36pt"><br clear="all"> <u></u><u></u></p> <div> <p class="MsoNormal" style="margin-left:36pt"><u></u> <u></u></p> </div> <p class="MsoNormal" style="margin-left:36pt">-- <u></u><u></u></p> <div> <div> <div> <div> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-family:Arial,sans-serif">With Regards,</span><u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-family:Arial,sans-serif">Rajorshi Chattopadhyay,</span><u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-family:Arial,sans-serif">PhD Researcher in Mineralogy/Crystallography,</span><u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-family:Arial,sans-serif">Institut für Geologie und Mineralogie,</span><u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-family:Arial,sans-serif">Universität zu Köln, Germany</span><u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:12pt"><u></u> <u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:9.5pt"></span><span style="font-size:12pt"><u></u><u></u></span></p> </div> </div> </div> </div> </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" 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/CACTJSRcEDML1ptU5X3KrpFTz960rHx8DVh0AiuqsAugDg6VT6A%40mail.gmail.com?utm_medium=email&utm_source=footer" target="_blank"> https://groups.google.com/d/msgid/cp2k/CACTJSRcEDML1ptU5X3KrpFTz960rHx8DVh0AiuqsAugDg6VT6A%40mail.gmail.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" 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/ECA01B18-0C69-43B6-9385-78ECB6F1F45B%40psi.ch?utm_medium=email&utm_source=footer" target="_blank">https://groups.google.com/d/msgid/cp2k/ECA01B18-0C69-43B6-9385-78ECB6F1F45B%40psi.ch</a>.<br> </blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div><font face="Arial, sans-serif"><span style="line-height:16.12px">With Regards,</span></font></div><div><font face="Arial, sans-serif">Rajorshi Chattopadhyay,</font></div><div><font face="Arial, sans-serif">PhD Researcher in Mineralogy/Crystallography,</font></div><div><font face="Arial, sans-serif"><span style="line-height:16.12px">Institut für Geologie und Mineralogie,</span></font></div><div><font face="Arial, sans-serif"><span style="line-height:16.12px">Universität zu Köln, Germany<br></span></font></div><div style="font-size:small"><br></div><div style="font-size:small"><span style="line-height:16.12px;font-size:12.8px"></span></div></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">cp2k+unsubscribe@googlegroups.com</a>.<br /> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/CACTJSRcwgNXUWvarRp1i2Td4jd74OXyuGCHu7WPjWFZmAZ3SmQ%40mail.gmail.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/CACTJSRcwgNXUWvarRp1i2Td4jd74OXyuGCHu7WPjWFZmAZ3SmQ%40mail.gmail.com</a>.<br />