Dear Matthias, <div> </div><div> Thanks for your help! I will modify my input.</div><div> </div><div>And something maybe helpful to others that the CP2K print the backupcopies of wavefunction every 20 iterations before converged(eg, 40 iterations for one SCF generate 2 backupcopies while 42 iterations generate 3 backupcopies).</div><div> </div><div>best regards,</div><div> </div><div> WK LI</div><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2023年5月2日星期二 UTC+8 16:03:40<Krack Matthias> 写道： </div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"> <div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"> <div> Hi The following should print the wfn restart file of the converged wavefunction after each MD step ... &SCF … &PRINT &RESTART BACKUP_COPIES 0 COMMON_ITERATION_LEVELS 1 LOG_PRINT_KEY yes</div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div> &END RESTART &END PRINT &END SCF </div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div>… M.</div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div> <div style="border:none;border-top:solid #b5c4df 1.0pt;padding:3.0pt 0cm 0cm 0cm"> From: <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of wk li <<a href data-email-masked rel="nofollow">13545...@163.com</a>> Date: Saturday, 29 April 2023 at 16:17 To: cp2k <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> Subject: [CP2K:18743] Got more than one wavefunction backupcopies for one MD step </div> Dear all, <div> I want to print the wavefunction each MD step by using the keywords below: </div> <div> </div> <div> &SCF </div> ...... &PRINT &RESTART BACKUP_COPIES 10000 &EACH MD 1 &END EACH &END RESTART &END PRINT &END SCF <div> However, I got 33 backupcopies(wfn.bak) and one restart wfn for 9 MD steps and 36 backupcopies for 10 MD steps. Furthermore, I got 3276 backupcopies of wavefunction for 3273 MD steps. </div> <div> My question is why the wavefunction not print each MD step and according to which factor it prints(computing time? MD step?) How can I only get one wavefunction for one MD step? </div> <div> Thank you! </div> <div> Best regards, </div> <div> WK Li </div> </div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div>-- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href data-email-masked rel="nofollow">cp2k+uns...@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/47d87822-834f-4e45-8ce6-53299cc361fcn%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://groups.google.com/d/msgid/cp2k/47d87822-834f-4e45-8ce6-53299cc361fcn%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1683192779297000&usg=AOvVaw2I8C-Dd4Xt2H95ZYDP49w0"> https://groups.google.com/d/msgid/cp2k/47d87822-834f-4e45-8ce6-53299cc361fcn%40googlegroups.com</a>. </div> </div> </blockquote></div> -- You received this message because you are subscribed to the Google Groups "cp2k" group. 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>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/71a05b5b-3d41-4f98-871a-9d951d8f2a0bn%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/71a05b5b-3d41-4f98-871a-9d951d8f2a0bn%40googlegroups.com</a>.