Hi Matthias,<div><br></div><div>Thanks, I'll give it a go!</div><div><br></div><div>Much appreciated :)</div><div><br></div><div>Best wishes,</div><div>Matt<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, 26 April 2022 at 15:36:02 UTC+1 Matthias Krack 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;">
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<p class="MsoNormal"><span lang="EN-US">Hi Matt<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">Try to add the line below in the &PDOS section<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.5pt;font-family:Consolas">&PDOS<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.5pt;font-family:Consolas">COMMON_ITERATION_LEVELS 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.5pt;font-family:Consolas">NLUMO 1000<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.5pt;font-family:Consolas">…<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.5pt;font-family:Consolas">&END PDOS<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">HTH<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">Matthias<u></u><u></u></span></p></div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div>
<p class="MsoNormal"><span lang="EN-US"><u></u> <u></u></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">"<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 Matt D <<a href data-email-masked rel="nofollow">uce...@gmail.com</a>><br>
<b>Reply to: </b>"<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>" <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>><br>
<b>Date: </b>Tuesday, 26 April 2022 at 15:17<br>
<b>To: </b>"<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>" <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>><br>
<b>Subject: </b>[CP2K:16889] Print PDOS syntax in AIMD<u></u><u></u></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><u></u> <u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Hi all, <u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><u></u> <u></u></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:<u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt">&FORCE_EVAL<u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt">...<u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt">&DFT<u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt">...<u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt">&PRINT<u></u><u></u></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<u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt">...<u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt">&END DFT<u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt">&END FORCE_EVAL<u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><u></u> <u></u></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.<u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><u></u> <u></u></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?<u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><u></u> <u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Thanks,<u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Matt<u></u><u></u></p>
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</div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div><p class="MsoNormal" style="margin-left:36.0pt">-- <br>
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