Hi Ho Chang <br /><br />The wfn is important since it contains the wavefunction (i.e., Molecular Orbital) of your system. Deleting it just made your calculation slower since the next SCF cycle will generate a new proper wavefunction. However, you can control how often you will dump the MO your system generates (which reduce the memory requirement) by setting <b>EACH </b>on the following section at CP2K documentation: <br /><br /><a href="https://manual.cp2k.org/cp2k-2023_1-branch/CP2K_INPUT.html" style="font-family: monospace; font-size: medium; text-transform: uppercase;">CP2K_INPUT</a><span style="color: rgb(0, 0, 0); font-family: monospace; font-size: medium; text-transform: uppercase;"> / </span><a href="https://manual.cp2k.org/cp2k-2023_1-branch/CP2K_INPUT/FORCE_EVAL.html" style="font-family: monospace; font-size: medium; text-transform: uppercase;">FORCE_EVAL</a><span style="color: rgb(0, 0, 0); font-family: monospace; font-size: medium; text-transform: uppercase;"> / </span><a href="https://manual.cp2k.org/cp2k-2023_1-branch/CP2K_INPUT/FORCE_EVAL/DFT.html" style="font-family: monospace; font-size: medium; text-transform: uppercase;">DFT</a><span style="color: rgb(0, 0, 0); font-family: monospace; font-size: medium; text-transform: uppercase;"> / </span><a href="https://manual.cp2k.org/cp2k-2023_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/SCF.html" style="font-family: monospace; font-size: medium; text-transform: uppercase;">SCF</a><span style="color: rgb(0, 0, 0); font-family: monospace; font-size: medium; text-transform: uppercase;"> / </span><a href="https://manual.cp2k.org/cp2k-2023_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/SCF/PRINT.html" style="font-family: monospace; font-size: medium; text-transform: uppercase;">PRINT</a><span style="color: rgb(0, 0, 0); font-family: monospace; font-size: medium; text-transform: uppercase;"> / </span><a href="https://manual.cp2k.org/cp2k-2023_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/SCF/PRINT/RESTART.html" style="font-family: monospace; font-size: medium; text-transform: uppercase;">RESTART</a><br /><br />for example <br />-----------------------------------<br /> &EACH<br /> <b>MD 50 # or GEO_OPT depend on what type of your calculation </b><br /> &END EACH<br /><div>------------------------------------</div><div><br /></div><div>also you can consider to check the RESTART_HYSTORY </div><div><br /><div><div><span style="color: rgb(0, 0, 0); font-family: "Times New Roman"; font-size: medium;"> </span><span style="text-transform: uppercase; color: rgb(0, 0, 0);"><a href="https://manual.cp2k.org/cp2k-2023_1-branch/CP2K_INPUT.html">CP2K_INPUT</a> / <a href="https://manual.cp2k.org/cp2k-2023_1-branch/CP2K_INPUT/FORCE_EVAL.html">FORCE_EVAL</a> / <a href="https://manual.cp2k.org/cp2k-2023_1-branch/CP2K_INPUT/FORCE_EVAL/DFT.html">DFT</a> / <a href="https://manual.cp2k.org/cp2k-2023_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/SCF.html">SCF</a> / <a href="https://manual.cp2k.org/cp2k-2023_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/SCF/PRINT.html">PRINT</a> / <a href="https://manual.cp2k.org/cp2k-2023_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/SCF/PRINT/RESTART_HISTORY.html">RESTART_HISTORY</a></span><br /><br />The second thing to do is to set how many backup files you want to create. By default, cp2k will create 3 backups. You can check BACKUP_COPIES in on RESTART SECTION. I hope it will help. <br /><br />Best<br />MuS</div><div><br /><br /> <br /><br /></div></div></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Wednesday, February 21, 2024 at 2:16:19 AM UTC+9 Ho Chang Song 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 all,<div><br></div><div><span style="color:rgb(22,23,25);font-family:Inter,sans-serif">I am a newcomer to CP2K and am currently working with nanoparticles. However, when I attempt to work with over 500 atoms, I receive an error message stating that I have run out of memory.</span></div><div><span style="color:rgb(22,23,25);font-family:Inter,sans-serif">I suspect that this may be due to the .wfn file being too large. Can someone please advise me on how to reduce the size of the .wfn file or prevent it from being generated in the first place?</span><br></div><div><br></div><div>Thanks,</div><div>Ho Chang</div></blockquote></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/e76acbde-f30e-4023-b012-96935d3e93c8n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/e76acbde-f30e-4023-b012-96935d3e93c8n%40googlegroups.com</a>.<br />