<div dir="ltr">Hi Matthias, <div><br></div><div>Thanks for your input! Using the CP2K example 'Getting the band structure of graphene' (<a href="https://www.cp2k.org/exercises:2016_uzh_cmest:band_structure_calculation" target="_blank">https://www.cp2k.org/exercises:2016_uzh_cmest:band_structure_calculation</a>), I was able to add the KPOINT section into my current input shown above. I've been altering the parameters and playing around with the input file, but I'm having issues troubleshooting why my new input isn't working properly. The CP2K example was able to run, but my job isn't which makes me think there is an issue with some of the other flags I've set in my .inp file for bulk Cu. </div><div><br></div><div>Below you can find the new .inp file that I've been using. Thanks for taking a look! </div><div><br></div><div>With much appreciation, <br><br>Stephen <br><br></div><div><font face="monospace">&GLOBAL<br> PRINT_LEVEL MEDIUM<br> PROJECT_NAME bulk-Cu-CELL_DIMA<br> RUN_TYPE ENERGY_FORCE <br> WALLTIME 23:40:00 <br>&END GLOBAL<br> &FORCE_EVAL<br> METHOD QS<br> STRESS_TENSOR ANALYTICAL<br> &DFT<br> BASIS_SET_FILE_NAME BASIS_file<br> POTENTIAL_FILE_NAME POTENTIALS_file<br> UKS T <br> MULTIPLICITY 2 <br> CHARGE 0<br> &SCF<br> MAX_SCF 1000<br> EPS_SCF 9.9999999999999995E-07<br> SCF_GUESS ATOMIC<br> &OT T<br> MINIMIZER CG<br> PRECONDITIONER FULL_ALL<br> ENERGY_GAP 1.0000000000000000E-03<br> &END OT<br> &OUTER_SCF T<br> EPS_SCF 9.9999999999999995E-07<br> MAX_SCF 50<br> &END OUTER_SCF<br> &END SCF<br> &QS<br> EPS_DEFAULT 1.0000000000000000E-10<br> METHOD GPW<br> EXTRAPOLATION USE_GUESS<br> &END QS<br> &MGRID<br> NGRIDS 5<br> CUTOFF 3.6000000000000000E+02<br> REL_CUTOFF 8.0000000000000000E+01<br> &END MGRID<br> &XC<br> DENSITY_CUTOFF 1.0000000000000000E-10<br> GRADIENT_CUTOFF 1.0000000000000000E-10<br> TAU_CUTOFF 1.0000000000000000E-10<br> &XC_FUNCTIONAL NO_SHORTCUT<br> &PBE T<br> &END PBE<br> &END XC_FUNCTIONAL<br> &VDW_POTENTIAL<br> POTENTIAL_TYPE PAIR_POTENTIAL<br> &PAIR_POTENTIAL<br> TYPE DFTD3(BJ)<br> PARAMETER_FILE_NAME dftd3.dat<br> REFERENCE_FUNCTIONAL PBE<br> CALCULATE_C9_TERM F<br> &END PAIR_POTENTIAL<br> &END VDW_POTENTIAL<br> &END XC<br><font color="#ff0000"> &KPOINTS<br> SCHEME MONKHORST-PACK 1 1 1<br> SYMMETRY OFF <br> WAVEFUNCTIONS REAL<br> FULL_GRID .TRUE.<br> PARALLEL_GROUP_SIZE 0 <br> &END KPOINTS</font><br> &END DFT<br> &SUBSYS<br> &CELL<br> ABC 2.24 2.24 2.24 <br> ALPHA_BETA_GAMMA 60 60 60 <br> MULTIPLE_UNIT_CELL 1 1 1<br> &END CELL<br> &TOPOLOGY<br> COORD_FILE_FORMAT CIF<br> COORD_FILE_NAME bulk-Cu.cif<br> NUMBER_OF_ATOMS 1<br> MULTIPLE_UNIT_CELL 1 1 1<br> &END TOPOLOGY<br> &KIND Cu <br> BASIS_SET DZVP-MOLOPT-SR-GTH-q11<br> POTENTIAL GTH-PBE-q11<br> &END KIND<br> &END SUBSYS<br> &PRINT<br> &FORCES ON<br> &END FORCES<br> &END PRINT<br> &END FORCE_EVAL<br></font></div><div><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Sep 14, 2020 at 11:27 AM Krack Matthias (PSI) <<a href="mailto:matthi...@psi.ch" target="_blank">matthi...@psi.ch</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"> <div lang="EN-US"> <div> <p class="MsoNormal"><span style="font-size:11pt;font-family:Calibri,sans-serif;color:rgb(31,73,125)">Hi Stephen<u></u><u></u></span></p> <p class="MsoNormal"><span style="font-size:11pt;font-family:Calibri,sans-serif;color:rgb(31,73,125)"><u></u> <u></u></span></p> <p class="MsoNormal"><span style="font-size:11pt;font-family:Calibri,sans-serif;color:rgb(31,73,125)">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.<u></u><u></u></span></p> <p class="MsoNormal"><span style="font-size:11pt;font-family:Calibri,sans-serif;color:rgb(31,73,125)"><u></u> <u></u></span></p> <p class="MsoNormal"><span style="font-size:11pt;font-family:Calibri,sans-serif;color:rgb(31,73,125)">HTH<u></u><u></u></span></p> <p class="MsoNormal"><span style="font-size:11pt;font-family:Calibri,sans-serif;color:rgb(31,73,125)"><u></u> <u></u></span></p> <p class="MsoNormal"><span style="font-size:11pt;font-family:Calibri,sans-serif;color:rgb(31,73,125)">Matthias<u></u><u></u></span></p> <p class="MsoNormal"><span style="font-size:11pt;font-family:Calibri,sans-serif;color:rgb(31,73,125)"><u></u> <u></u></span></p> <p class="MsoNormal"><b><span style="font-size:11pt;font-family:Calibri,sans-serif">From:</span></b><span style="font-size:11pt;font-family:Calibri,sans-serif"> <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a> <<a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>> <b>On Behalf Of </b>Stephen<br> <b>Sent:</b> Montag, 14. September 2020 14:54<br> <b>To:</b> cp2k <<a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>><br> <b>Subject:</b> [CP2K:13869] Need advice on bulk metal system calculations<u></u><u></u></span></p> <p class="MsoNormal"><u></u> <u></u></p> <p class="MsoNormal">Hi All, <u></u><u></u></p> <div> <p class="MsoNormal"><u></u> <u></u></p> </div> <div> <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. <u></u><u></u></p> </div> <div> <p class="MsoNormal"><u></u> <u></u></p> </div> <div> <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/" target="_blank">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.. <u></u><u></u></p> </div> <div> <p><span style="color:black">From <a href="https://www.webelements.com/copper/thermochemistry.html" target="_blank"> Web Elements for Ni</a>, the atomization energy was determined:</span><u></u><u></u></p> <p class="MsoNormal">bulk Cu (s) --> Cu(0) (g) w/ deltaH=338 kJ/mol<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-bottom:12pt"><br> Now using DFT, the follow atomisation energy was determined to be:<u></u><u></u></p> </div> <div> <p class="MsoNormal">bulk Cu (s) --> Cu(0) (g) w/ deltaE=1658.2 kJ/mol <u></u><u></u></p> </div> <div> <p class="MsoNormal"><u></u> <u></u></p> </div> <div> <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. <u></u><u></u></p> </div> <div> <p class="MsoNormal"><u></u> <u></u></p> </div> <div> <div> <p class="MsoNormal"> &DFT<u></u><u></u></p> </div> <div> <p class="MsoNormal"> BASIS_SET_FILE_NAME BASIS_file<u></u><u></u></p> </div> <div> <p class="MsoNormal"> POTENTIAL_FILE_NAME POTENTIALS_file<u></u><u></u></p> </div> <div> <p class="MsoNormal"> UKS T <u></u><u></u></p> </div> <div> <p class="MsoNormal"> MULTIPLICITY 2 <u></u><u></u></p> </div> <div> <p class="MsoNormal"> CHARGE 0<u></u><u></u></p> </div> <div> <p class="MsoNormal"> &SCF<u></u><u></u></p> </div> <div> <p class="MsoNormal"> MAX_SCF 1000<u></u><u></u></p> </div> <div> <p class="MsoNormal"> EPS_SCF 9.9999999999999995E-07<u></u><u></u></p> </div> <div> <p class="MsoNormal"> SCF_GUESS ATOMIC<u></u><u></u></p> </div> <div> <p class="MsoNormal"> &OT T<u></u><u></u></p> </div> <div> <p class="MsoNormal"> MINIMIZER CG<u></u><u></u></p> </div> <div> <p class="MsoNormal"> PRECONDITIONER FULL_ALL<u></u><u></u></p> </div> <div> <p class="MsoNormal"> ENERGY_GAP 1.0000000000000000E-03<u></u><u></u></p> </div> <div> <p class="MsoNormal"> &END OT<u></u><u></u></p> </div> <div> <p class="MsoNormal"> &OUTER_SCF T<u></u><u></u></p> </div> <div> <p class="MsoNormal"> EPS_SCF 9.9999999999999995E-07<u></u><u></u></p> </div> <div> <p class="MsoNormal"> MAX_SCF 50<u></u><u></u></p> </div> <div> <p class="MsoNormal"> &END OUTER_SCF<u></u><u></u></p> </div> <div> <p class="MsoNormal"> &END SCF<u></u><u></u></p> </div> <div> <p class="MsoNormal"> &QS<u></u><u></u></p> </div> <div> <p class="MsoNormal"> EPS_DEFAULT 1.0000000000000000E-10<u></u><u></u></p> </div> <div> <p class="MsoNormal"> METHOD GPW<u></u><u></u></p> </div> <div> <p class="MsoNormal"> &END QS<u></u><u></u></p> </div> <div> <p class="MsoNormal"> &MGRID<u></u><u></u></p> </div> <div> <p class="MsoNormal"> NGRIDS 5<u></u><u></u></p> </div> <div> <p class="MsoNormal"> CUTOFF 3.6000000000000000E+02<u></u><u></u></p> </div> <div> <p class="MsoNormal"> REL_CUTOFF 8.0000000000000000E+01<u></u><u></u></p> </div> <div> <p class="MsoNormal"> &END MGRID<u></u><u></u></p> </div> <div> <p class="MsoNormal"> &XC<u></u><u></u></p> </div> <div> <p class="MsoNormal"> DENSITY_CUTOFF 1.0000000000000000E-10<u></u><u></u></p> </div> <div> <p class="MsoNormal"> GRADIENT_CUTOFF 1.0000000000000000E-10<u></u><u></u></p> </div> <div> <p class="MsoNormal"> TAU_CUTOFF 1.0000000000000000E-10<u></u><u></u></p> </div> <div> <p class="MsoNormal"> &XC_FUNCTIONAL NO_SHORTCUT<u></u><u></u></p> </div> <div> <p class="MsoNormal"> &PBE T<u></u><u></u></p> </div> <div> <p class="MsoNormal"> &END PBE<u></u><u></u></p> </div> <div> <p class="MsoNormal"> &END XC_FUNCTIONAL<u></u><u></u></p> </div> <div> <p class="MsoNormal"> &VDW_POTENTIAL<u></u><u></u></p> </div> <div> <p class="MsoNormal"> POTENTIAL_TYPE PAIR_POTENTIAL<u></u><u></u></p> </div> <div> <p class="MsoNormal"> &PAIR_POTENTIAL<u></u><u></u></p> </div> <div> <p class="MsoNormal"> TYPE DFTD3(BJ)<u></u><u></u></p> </div> <div> <p class="MsoNormal"> PARAMETER_FILE_NAME dftd3.dat<u></u><u></u></p> </div> <div> <p class="MsoNormal"> REFERENCE_FUNCTIONAL PBE<u></u><u></u></p> </div> <div> <p class="MsoNormal"> CALCULATE_C9_TERM F<u></u><u></u></p> </div> <div> <p class="MsoNormal"> &END PAIR_POTENTIAL<u></u><u></u></p> </div> <div> <p class="MsoNormal"> &END VDW_POTENTIAL<u></u><u></u></p> </div> <div> <p class="MsoNormal"> &END XC<u></u><u></u></p> </div> <div> <p class="MsoNormal"> &END DFT<u></u><u></u></p> </div> </div> <div> <p class="MsoNormal"><u></u> <u></u></p> </div> <div> <p class="MsoNormal">Sample .inp and .out files are attached. <u></u><u></u></p> </div> <div> <p class="MsoNormal"><u></u> <u></u></p> </div> <div> <p class="MsoNormal">Any feedback would be much appreciated! Thanks for taking a look at my issues. <u></u><u></u></p> </div> <div> <p class="MsoNormal"><u></u> <u></u></p> </div> <div> <p class="MsoNormal">With much appreciation, <br> <br> Stephen <u></u><u></u></p> </div> <p class="MsoNormal">-- <br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/a3f838aa-94cb-4998-b501-09656b8efd2en%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank"> https://groups.google.com/d/msgid/cp2k/a3f838aa-94cb-4998-b501-09656b8efd2en%40googlegroups.com</a>.<u></u><u></u></p> </div> </div> <p></p> -- <br> You received this message because you are subscribed to a topic in the Google Groups "cp2k" group.<br> To unsubscribe from this topic, visit <a href="https://groups.google.com/d/topic/cp2k/g7wXQbqxfQs/unsubscribe" target="_blank">https://groups.google.com/d/topic/cp2k/g7wXQbqxfQs/unsubscribe</a>.<br> To unsubscribe from this group and all its topics, send an email to <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/734dfa8497b94d2fb178deb4655bfee5%40psi.ch?utm_medium=email&utm_source=footer" target="_blank">https://groups.google.com/d/msgid/cp2k/734dfa8497b94d2fb178deb4655bfee5%40psi.ch</a>.<br> </blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div><span style="font-family:Helvetica"><i><font color="#000000"><b>Stephen P. Vicchio</b></font></i></span></div><div><span style="font-family:Helvetica"><font color="#000000">PhD Candidate | Getman Research Group</font></span></div><font color="#000000">Dept. of Education GAANN Fellow</font></div><div dir="ltr"><a href="https://www.clemson.edu/cecas/departments/chbe/" target="_blank">Department of Chemical & Biomolecular Engineering</a></div><div dir="ltr"><span style="font-family:Helvetica"><font color="#000000">105 Earle Hall | Clemson, SC 29634-0909</font></span></div><div dir="ltr"><a href="mailto:svi...@g.clemson.edu" target="_blank">svi...@g.clemson.edu<br></a><br></div></div></div></div></div>