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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">Hi Stephen<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">For the description of metallic bulk systems, you will need Brillouin zone sampling with an appropriate k point mesh. It seems this is missing in your input.<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>
<p class="MsoNormal"><b><span style="font-size:11.0pt;font-family:"Calibri",sans-serif">From:</span></b><span style="font-size:11.0pt;font-family:"Calibri",sans-serif"> cp...@googlegroups.com <...@googlegroups.com>
<b>On Behalf Of </b>Stephen<br>
<b>Sent:</b> Montag, 14. September 2020 14:54<br>
<b>To:</b> cp2k <...@googlegroups.com><br>
<b>Subject:</b> [CP2K:13869] Need advice on bulk metal system calculations<o:p></o:p></span></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Hi All, <o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">I was wondering if anyone has tips for computing bulk metallic system in CP2K (specifically for bulk Cu and bulk Ni system). I need the electronic energy for bulk Cu and bulk Ni for some modeling on NP thermodynamic stability. <o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">I've optimized the unit cell parameters for both Cu and Ni systems by varying the unit cell dimensions found on <a href="https://materialsproject.org/materials/mp-30/">Materials Project</a> with the same level of theory as my CP2K on metal-organic
frameworks. When I try to compute different metallic properties though such as atomization and bulk Cu + O2 (g) --> bulk CuO my energies are way off.. <o:p></o:p></p>
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<p><span style="color:black">From <a href="https://www.webelements.com/copper/thermochemistry.html">
Web Elements for Ni</a>, the atomization energy was determined:</span><o:p></o:p></p>
<p class="MsoNormal">bulk Cu (s) --> Cu(0) (g) w/ deltaH=338 kJ/mol<o:p></o:p></p>
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<p class="MsoNormal" style="margin-bottom:12.0pt"><br>
Now using DFT, the follow atomisation energy was determined to be:<o:p></o:p></p>
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<p class="MsoNormal">bulk Cu (s) --> Cu(0) (g) w/ deltaE=1658.2 kJ/mol <o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Either my bulk system is too stable, or my atomized Cu is too unstable. Here is my DFT section for the bulk Cu calculations. <o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal"> &DFT<o:p></o:p></p>
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<p class="MsoNormal"> BASIS_SET_FILE_NAME BASIS_file<o:p></o:p></p>
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<p class="MsoNormal"> POTENTIAL_FILE_NAME POTENTIALS_file<o:p></o:p></p>
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<p class="MsoNormal"> UKS T <o:p></o:p></p>
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<p class="MsoNormal"> MULTIPLICITY 2 <o:p></o:p></p>
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<p class="MsoNormal"> CHARGE 0<o:p></o:p></p>
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<p class="MsoNormal"> &SCF<o:p></o:p></p>
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<p class="MsoNormal"> MAX_SCF 1000<o:p></o:p></p>
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<p class="MsoNormal"> EPS_SCF 9.9999999999999995E-07<o:p></o:p></p>
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<p class="MsoNormal"> SCF_GUESS ATOMIC<o:p></o:p></p>
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<p class="MsoNormal"> &OT T<o:p></o:p></p>
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<p class="MsoNormal"> MINIMIZER CG<o:p></o:p></p>
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<p class="MsoNormal"> PRECONDITIONER FULL_ALL<o:p></o:p></p>
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<p class="MsoNormal"> ENERGY_GAP 1.0000000000000000E-03<o:p></o:p></p>
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<p class="MsoNormal"> &END OT<o:p></o:p></p>
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<p class="MsoNormal"> &OUTER_SCF T<o:p></o:p></p>
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<p class="MsoNormal"> EPS_SCF 9.9999999999999995E-07<o:p></o:p></p>
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<p class="MsoNormal"> MAX_SCF 50<o:p></o:p></p>
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<p class="MsoNormal"> &END OUTER_SCF<o:p></o:p></p>
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<p class="MsoNormal"> &END SCF<o:p></o:p></p>
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<p class="MsoNormal"> &QS<o:p></o:p></p>
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<p class="MsoNormal"> EPS_DEFAULT 1.0000000000000000E-10<o:p></o:p></p>
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<p class="MsoNormal"> METHOD GPW<o:p></o:p></p>
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<p class="MsoNormal"> &END QS<o:p></o:p></p>
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<p class="MsoNormal"> &MGRID<o:p></o:p></p>
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<p class="MsoNormal"> NGRIDS 5<o:p></o:p></p>
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<p class="MsoNormal"> CUTOFF 3.6000000000000000E+02<o:p></o:p></p>
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<p class="MsoNormal"> REL_CUTOFF 8.0000000000000000E+01<o:p></o:p></p>
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<p class="MsoNormal"> &END MGRID<o:p></o:p></p>
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<p class="MsoNormal"> &XC<o:p></o:p></p>
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<p class="MsoNormal"> DENSITY_CUTOFF 1.0000000000000000E-10<o:p></o:p></p>
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<p class="MsoNormal"> GRADIENT_CUTOFF 1.0000000000000000E-10<o:p></o:p></p>
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<p class="MsoNormal"> TAU_CUTOFF 1.0000000000000000E-10<o:p></o:p></p>
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<p class="MsoNormal"> &XC_FUNCTIONAL NO_SHORTCUT<o:p></o:p></p>
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<p class="MsoNormal"> &PBE T<o:p></o:p></p>
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<p class="MsoNormal"> &END PBE<o:p></o:p></p>
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<p class="MsoNormal"> &END XC_FUNCTIONAL<o:p></o:p></p>
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<p class="MsoNormal"> &VDW_POTENTIAL<o:p></o:p></p>
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<p class="MsoNormal"> POTENTIAL_TYPE PAIR_POTENTIAL<o:p></o:p></p>
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<p class="MsoNormal"> &PAIR_POTENTIAL<o:p></o:p></p>
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<p class="MsoNormal"> TYPE DFTD3(BJ)<o:p></o:p></p>
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<p class="MsoNormal"> PARAMETER_FILE_NAME dftd3.dat<o:p></o:p></p>
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<p class="MsoNormal"> REFERENCE_FUNCTIONAL PBE<o:p></o:p></p>
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<p class="MsoNormal"> CALCULATE_C9_TERM F<o:p></o:p></p>
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<p class="MsoNormal"> &END PAIR_POTENTIAL<o:p></o:p></p>
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<p class="MsoNormal"> &END VDW_POTENTIAL<o:p></o:p></p>
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<p class="MsoNormal"> &END XC<o:p></o:p></p>
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<p class="MsoNormal"> &END DFT<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Sample .inp and .out files are attached. <o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Any feedback would be much appreciated! Thanks for taking a look at my issues. <o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">With much appreciation, <br>
<br>
Stephen <o:p></o:p></p>
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