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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">Hi<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">cmass is a mass-like parameter given in atomic units [a.u.] which defines the barostat mass. That’s an input parameter for the employed Lagrangian which has not
to match necessarily the sum of the masses of all the atoms within the simulation cell. The conversion factor<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:9.0pt;font-family:Consolas;color:#1F497D">[u] -> [a.u.] 1.82288848426455E+03<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">is printed in the top of the CP2K output for PRINT_LEVEL medium or higher.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">Check the paper of Reed et. al. PRL 90, 235503 (2003) given in the input description for further details.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">HTH<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">Matthias<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p>
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<p class="MsoNormal"><b><span lang="DE" style="font-size:11.0pt;font-family:"Calibri",sans-serif">Von:</span></b><span lang="DE" style="font-size:11.0pt;font-family:"Calibri",sans-serif"> cp2k@googlegroups.com <cp2k@googlegroups.com>
<b>Im Auftrag von </b>eykelhofmikaylynn01@gmail.com<br>
<b>Gesendet:</b> Mittwoch, 27. Oktober 2021 06:07<br>
<b>An:</b> cp2k@googlegroups.com<br>
<b>Betreff:</b> {Spam?} [CP2K:16128] The meaning of a parmeter:cmass in msst of cp2k<o:p></o:p></span></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Dear developer:<o:p></o:p></p>
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<p class="MsoNormal"> The offical definition of cmass is effective cell mass ,I used the equation:((molecular weight) × Number of molecules / Na) × 10e-3) kg, select other units for conversion .But the result is not match the cmass in cp2k-8.1/tests/Fist/regtest-1-2.So
I want to know how to calculate the value of cmass,thanks for your reply.<o:p></o:p></p>
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