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<p class="MsoNormal"><span lang="DE-CH" style="font-size:11.0pt;mso-fareast-language:EN-US">Hi Tjeerd<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="DE-CH" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">Try to add the keyword COMMON_ITERATION_LEVELS and set it to 1, e.g.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-family:Consolas;mso-fareast-language:EN-US"> &PRINT<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-family:Consolas;mso-fareast-language:EN-US"> &RESTART<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-family:Consolas;mso-fareast-language:EN-US"> BACKUP_COPIES 0<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-family:Consolas;mso-fareast-language:EN-US"> COMMON_ITERATION_LEVELS 1<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-family:Consolas;mso-fareast-language:EN-US"> &EACH<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-family:Consolas;mso-fareast-language:EN-US"> MD 5<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-family:Consolas;mso-fareast-language:EN-US"> &END EACH<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-family:Consolas;mso-fareast-language:EN-US"> LOG_PRINT_KEY TRUE<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-family:Consolas;mso-fareast-language:EN-US"> &END RESTART<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-family:Consolas;mso-fareast-language:EN-US"> &RESTART_HISTORY off<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-family:Consolas;mso-fareast-language:EN-US"> &EACH<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-family:Consolas;mso-fareast-language:EN-US"> MD 5<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-family:Consolas;mso-fareast-language:EN-US"> &END EACH<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-family:Consolas;mso-fareast-language:EN-US"> LOG_PRINT_KEY TRUE<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-family:Consolas;mso-fareast-language:EN-US"> &END RESTART_HISTORY<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-family:Consolas;mso-fareast-language:EN-US"> &END PRINT<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-family:Consolas;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">I think you can disable or delete the RESTART_HISTORY section, because that section is for something else.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">HTH<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">Matthias<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
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<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 Tjeerd de Jong <t.f.d.j99@gmail.com><br>
<b>Date: </b>Monday, 10 October 2022 at 10:15<br>
<b>To: </b>cp2k <cp2k@googlegroups.com><br>
<b>Subject: </b>[CP2K:17831] Wavefunction restart_history not working<o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Dear all,<o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">I want to perform a restart including the wavefunction on MD simulations. To this purpose, I aim to print the general and the wavefunction restart files every n steps. I tried RESTART_HISTORY
with the EACH keyword in the corresponding DFT->SCF->PRINT and MD->PRINT sections. However, the RESTART_HISTORY subsection seems to have no effect in the DFT->SCF->PRINT section. Creating backups for the wavefunction for each MD step with RESTART does work
fine. <o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Attached to this post you'll find my input files.<o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Thank you in advance for your time,<o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Kind regards,<o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Tjeerd<o:p></o:p></span></p>
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