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<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">Dear Nandana<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">you can try to reduce the number of
<a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/SCF/PRINT/RESTART.html#CP2K_INPUT.FORCE_EVAL.DFT.SCF.PRINT.RESTART.COMMON_ITERATION_LEVELS">
common iteration levels</a> for the SCF restart file print key to 1 to avoid that the restart file is overwritten after each step:<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="p1"><span class="apple-converted-space"> </span><span class="s1">&</span><span class="s2">PRINT</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">&</span><span class="s2">RESTART</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s3">ADD_LAST</span><span class="s1">
</span><span class="s4">NUMERIC</span><o:p></o:p></p>
<p class="p2"><span class="apple-converted-space"><span style="color:black">
</span></span><span class="s1">BACKUP_COPIES</span><span class="s5"> </span><span class="s4">0</span><o:p></o:p></p>
<p class="p2"><span class="apple-converted-space"><span style="color:black">
</span></span><span class="s1">COMMON_ITERATION_LEVELS</span><span class="s5"> </span>
<span class="s4">1</span><o:p></o:p></p>
<p class="p2"><span class="apple-converted-space"><span style="color:black">
</span></span><span class="s1">LOG_PRINT_KEY</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">&</span><span class="s2">EACH</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s3">MD</span><span class="s1">
</span><span class="s4">1</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s3">JUST_ENERGY</span><span class="s1">
</span><span class="s4">1</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">&</span><span class="s2">END</span><span class="s1">
</span><span class="s2">EACH</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">&</span><span class="s2">END</span><span class="s1">
</span><span class="s2">RESTART</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">&</span><span class="s2">END</span><span class="s1">
</span><span class="s2">PRINT</span><o:p></o:p></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">LOG_PRINT_KEY will print an information to the CP2K output when a restart file is written and thus it helps to trace what is going on.<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="color:black">From: </span></b><span style="color:black">cp2k@googlegroups.com <cp2k@googlegroups.com> on behalf of Nandana Pal Chowdhury <nandanapalchowdhury@gmail.com><br>
<b>Date: </b>Monday, 20 May 2024 at 11:52<br>
<b>To: </b>cp2k <cp2k@googlegroups.com><br>
<b>Subject: </b>[CP2K:20219] Reftraj<o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Hi,<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt">I have a set of configs from a previously run AIMD trajectory. I want to calculate the energy for each snap, and have used reftraj for the same. The input file I provide below is one without surface dipole correction.
I aim to generate restart wavefunctions and use them further for calculations with dipole correction. This idea works fine in single-point calculations.<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt">However, in reftraj, I will need wavefunctions for each step I have provided. However, on running the input file, I am getting one - which I am guessing is happening because the file is being rewritten each time.
Is there some way I can print the restart wavefunction for all 4 steps in the traj file?<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Ps: Kindly ignore the vdw section<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Thanks,<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Nandana<o:p></o:p></p>
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