Thank you!<div>For my DFT with periodic boundary conditions calculation the only information that seems to change in the restart file are the lattice parameters and atomic coordinates.</div><div>Is <li style="color: rgb(64, 64, 64); font-family: Lato, proxima-nova, "Helvetica Neue", Arial, sans-serif; font-size: 16px; box-sizing: border-box; list-style: none; display: inline-block; padding-top: 5px;"><a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL.html" target="_blank" rel="nofollow" style="color: rgb(155, 89, 182); box-sizing: border-box;">FORCE_EVAL</a>/</li><li style="color: rgb(64, 64, 64); font-family: Lato, proxima-nova, "Helvetica Neue", Arial, sans-serif; font-size: 16px; box-sizing: border-box; list-style: none; display: inline-block; padding-top: 5px;"><a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT.html" target="_blank" rel="nofollow" style="color: rgb(155, 89, 182); box-sizing: border-box;">DFT</a>/</li><li style="color: rgb(64, 64, 64); font-family: Lato, proxima-nova, "Helvetica Neue", Arial, sans-serif; font-size: 16px; box-sizing: border-box; list-style: none; display: inline-block; padding-top: 5px;">SCF/</li><em style="color: rgb(64, 64, 64); font-family: Lato, proxima-nova, "Helvetica Neue", Arial, sans-serif; font-size: 16px; box-sizing: border-box;">SCF_GUESS RESTART</em><span style="color: rgb(64, 64, 64); font-family: Lato, proxima-nova, "Helvetica Neue", Arial, sans-serif; font-size: 16px; box-sizing: border-box;"> therefore equivalent to just copying these information into the input file or am I missing something here?</span><div><br /></div></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday 5 November 2024 at 12:50:57 UTC-5 Marcella Iannuzzi wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><ul style="font-size:16px;box-sizing:border-box;margin:0px;padding:0px;list-style:none;color:rgb(64,64,64);font-family:Lato,proxima-nova,"Helvetica Neue",Arial,sans-serif">Hi .....</ul><ul style="font-size:16px;box-sizing:border-box;margin:0px;padding:0px;list-style:none;color:rgb(64,64,64);font-family:Lato,proxima-nova,"Helvetica Neue",Arial,sans-serif">For DFT: </ul><ul style="font-size:16px;box-sizing:border-box;margin:0px;padding:0px;list-style:none;color:rgb(64,64,64);font-family:Lato,proxima-nova,"Helvetica Neue",Arial,sans-serif"><br></ul><ul style="font-size:16px;box-sizing:border-box;margin:0px;padding:0px;list-style:none;color:rgb(64,64,64);font-family:Lato,proxima-nova,"Helvetica Neue",Arial,sans-serif"><li style="box-sizing:border-box;list-style:none;display:inline-block;padding-top:5px"><a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL.html" style="box-sizing:border-box;color:rgb(155,89,182)" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en-GB&q=https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL.html&source=gmail&ust=1730986195026000&usg=AOvVaw3V7qcO6W7ZLwtogrH08X38">FORCE_EVAL</a>/</li><li style="box-sizing:border-box;list-style:none;display:inline-block;padding-top:5px"><a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT.html" style="box-sizing:border-box;color:rgb(155,89,182)" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en-GB&q=https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT.html&source=gmail&ust=1730986195026000&usg=AOvVaw1e6GIu9qW0bhLnuwdFBTiQ">DFT</a>/</li><li style="box-sizing:border-box;list-style:none;display:inline-block;padding-top:5px"><a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/SCF.html" style="box-sizing:border-box;color:rgb(155,89,182)" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en-GB&q=https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/SCF.html&source=gmail&ust=1730986195026000&usg=AOvVaw2t6ipLghBPQA13hJWyu-Nf">SCF</a>/</li><li style="box-sizing:border-box;list-style:none;display:inline-block;padding-top:5px"><a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/SCF/PRINT.html" style="box-sizing:border-box;color:rgb(155,89,182)" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en-GB&q=https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/SCF/PRINT.html&source=gmail&ust=1730986195026000&usg=AOvVaw0NjuM6aXiIdes2ApFL7Hax">PRINT</a>/</li><li style="box-sizing:border-box;list-style:none;display:inline-block;padding-top:5px">RESTART</li></ul><div><font color="#404040" face="Lato, proxima-nova, Helvetica Neue, Arial, sans-serif" size="3"><span><br></span></font></div><div><ul style="font-size:16px;box-sizing:border-box;margin:0px;padding:0px;list-style:none;color:rgb(64,64,64);font-family:Lato,proxima-nova,"Helvetica Neue",Arial,sans-serif"><li style="box-sizing:border-box;list-style:none;display:inline-block;padding-top:5px"><a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL.html" style="box-sizing:border-box;color:rgb(155,89,182)" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en-GB&q=https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL.html&source=gmail&ust=1730986195026000&usg=AOvVaw3V7qcO6W7ZLwtogrH08X38">FORCE_EVAL</a>/</li><li style="box-sizing:border-box;list-style:none;display:inline-block;padding-top:5px"><a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT.html" style="box-sizing:border-box;color:rgb(155,89,182)" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en-GB&q=https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT.html&source=gmail&ust=1730986195026000&usg=AOvVaw1e6GIu9qW0bhLnuwdFBTiQ">DFT</a>/</li><li style="box-sizing:border-box;list-style:none;display:inline-block;padding-top:5px">SCF/</li><em style="box-sizing:border-box">SCF_GUESS RESTART</em></ul><ul style="font-size:16px;box-sizing:border-box;margin:0px;padding:0px;list-style:none;color:rgb(64,64,64);font-family:Lato,proxima-nova,"Helvetica Neue",Arial,sans-serif"><li style="box-sizing:border-box;list-style:none;display:inline-block;padding-top:5px">   Regards</li></ul><div><font color="#404040" face="Lato, proxima-nova, Helvetica Neue, Arial, sans-serif" size="3"><span>Marcella</span></font></div></div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, November 5, 2024 at 6:19:31 PM UTC+1 ChStCo wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hi, would anyone please so nice to let me know where I can find the documentation on how to request the output of a wavefunction file and how to read it into a new calculation. Best, Stevie</blockquote></div></blockquote></div>

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