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<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">Hi Matt<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">Try to add the line below in the &PDOS section<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.5pt;font-family:Consolas;mso-fareast-language:EN-US">&PDOS<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.5pt;font-family:Consolas;mso-fareast-language:EN-US">COMMON_ITERATION_LEVELS 0<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.5pt;font-family:Consolas;mso-fareast-language:EN-US">NLUMO 1000<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.5pt;font-family:Consolas;mso-fareast-language:EN-US">…<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.5pt;font-family:Consolas;mso-fareast-language:EN-US">&END PDOS<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">HTH<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">Matthias<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><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 Matt D <ucecmtd@gmail.com><br>
<b>Reply to: </b>"cp2k@googlegroups.com" <cp2k@googlegroups.com><br>
<b>Date: </b>Tuesday, 26 April 2022 at 15:17<br>
<b>To: </b>"cp2k@googlegroups.com" <cp2k@googlegroups.com><br>
<b>Subject: </b>[CP2K:16889] Print PDOS syntax in AIMD<o:p></o:p></span></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">Hi all, <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'm running AIMD and use the following syntax to print the PDOS and Hartree potentials/densities at every 500 MD steps:<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt">&FORCE_EVAL<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">&DFT<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">&PRINT<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt"> &PDOS SILENT<br>
NLUMO 1000<br>
&EACH<br>
MD 500<br>
&END EACH<br>
&END PDOS<br>
&E_DENSITY_CUBE SILENT<br>
STRIDE 1<br>
&EACH<br>
MD 500<br>
&END EACH<br>
&END E_DENSITY_CUBE<br>
&TOT_DENSITY_CUBE SILENT<br>
STRIDE 1<br>
&EACH<br>
MD 500<br>
&END EACH<br>
&END TOT_DENSITY_CUBE<br>
&V_HARTREE_CUBE SILENT<br>
STRIDE 1<br>
&EACH<br>
MD 500<br>
&END EACH<br>
&END V_HARTREE_CUBE<br>
&END PRINT<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">&END DFT<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt">&END FORCE_EVAL<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">This prints the cube files correctly every 500 MD steps and generates a new file each time appended by the step number. But for the PDOS, the files are overwritten each time and I only end up with one set of PDOS
files after the whole MD run.<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">Does anybody know how I can modify the syntax such that a new PDOS file is written each 500 steps, instead of overwriting the previous one?<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">Matt<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt">-- <br>
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