<html xmlns:v="urn:schemas-microsoft-com:vml" xmlns:o="urn:schemas-microsoft-com:office:office" xmlns:w="urn:schemas-microsoft-com:office:word" xmlns:m="http://schemas.microsoft.com/office/2004/12/omml" xmlns="http://www.w3.org/TR/REC-html40"> <head> <meta http-equiv="Content-Type" content="text/html; charset=utf-8"> <meta name="Generator" content="Microsoft Word 15 (filtered medium)"> <style></style> </head> <body lang="EN-US" link="blue" vlink="purple"> <div class="WordSection1"> <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">Such a set up should work for bulk metal systems in general. Just check the convergence of the results with respect to the k point mesh size. You can reduce the mixing parameter ALPHA if convergence problems occur.<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">Best regards<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 Vicchio<br> <b>Sent:</b> Mittwoch, 16. September 2020 03:41<br> <b>To:</b> cp...@googlegroups.com<br> <b>Subject:</b> Re: [CP2K:13902] Need advice on bulk metal system calculations<o:p></o:p></span></p> <p class="MsoNormal"><o:p> </o:p></p> <div> <p class="MsoNormal">Hi Matthias, <o:p></o:p></p> <div> <p class="MsoNormal"><o:p> </o:p></p> </div> <div> <p class="MsoNormal">Thank you so much for the information! From your suggestions, I was able to set up the input file for my bulk Cu metal systems. For other metal systems, do you recommend a similar set of parameters? Specifically, the mixing, smearing, and kpoints? My previous CP2K calculations were on metal-organic frameworks so my computational parameters were set up for these porous structures. <o:p></o:p></p> </div> <div> <p class="MsoNormal"><o:p> </o:p></p> </div> <div> <p class="MsoNormal">With much appreciation, <o:p></o:p></p> </div> <div> <p class="MsoNormal"><br> Stephen <o:p></o:p></p> </div> </div> <p class="MsoNormal"><o:p> </o:p></p> <div> <div> <p class="MsoNormal">On Tue, Sep 15, 2020 at 12:40 PM Krack Matthias (PSI) <<a href="mailto:matthi...@psi.ch">matthi...@psi.ch</a>> wrote:<o:p></o:p></p> </div> <blockquote style="border:none;border-left:solid #CCCCCC 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-right:0cm"> <div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">Hi Stephen</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"> </span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">For bulk Cu you will need to apply</span><o:p></o:p></p> <p class="gmail-m-1273240718158951163msolistparagraph"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">-</span><span style="font-size:7.0pt;color:#1F497D"> </span><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">k point sampling (e.g. MP 8 8 8)</span><o:p></o:p></p> <p class="gmail-m-1273240718158951163msolistparagraph"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">-</span><span style="font-size:7.0pt;color:#1F497D"> </span><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">diagonalization (with Broyden mixing)</span><o:p></o:p></p> <p class="gmail-m-1273240718158951163msolistparagraph"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">-</span><span style="font-size:7.0pt;color:#1F497D"> </span><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">smearing (e.g. T(elec) = 2000 K)</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"> </span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">Moreover, you should use the conventional (cubic) unit cell with 4 Cu atoms instead of the primitive one with one Cu atom. CP2K is slower for non-orthorhombic cells.</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">Plane wave (PW) codes are fast for small unit cells as they scale with the size of the cell which has to be filled with PWs. That’s not the case for CP2K using atomic basis functions which requires to calculate the interactions with the image Cu atoms in neighboring cells. So it can make sense to use multiple unit cells, e.g. a 2x2x2 supercell, and to reduce the k point mesh correspondingly (e.g. from 8x8x8 to 4x4x4).</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"> </span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">Below you will find a CP2K input for bulk Cu in which I have considered the suggestions above. No guarantee, of course, that it will work properly.</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"> </span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">Matthias</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"> </span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:9.0pt;font-family:Consolas;color:#1F497D">&GLOBAL</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:9.0pt;font-family:Consolas;color:#1F497D">PRINT_LEVEL low</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:9.0pt;font-family:Consolas;color:#1F497D">PROJECT_NAME Cu</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:9.0pt;font-family:Consolas;color:#1F497D">RUN_TYPE cell_opt</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:9.0pt;font-family:Consolas;color:#1F497D">&END GLOBAL</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:9.0pt;font-family:Consolas;color:#1F497D"> </span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:9.0pt;font-family:Consolas;color:#1F497D">&MOTION</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:9.0pt;font-family:Consolas;color:#1F497D">&CELL_OPT</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:9.0pt;font-family:Consolas;color:#1F497D"> EXTERNAL_PRESSURE [bar] 1.0</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:9.0pt;font-family:Consolas;color:#1F497D"> </span><span lang="FR-CH" style="font-size:9.0pt;font-family:Consolas;color:#1F497D">MAX_DR 0.001</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="FR-CH" style="font-size:9.0pt;font-family:Consolas;color:#1F497D"> MAX_FORCE 0.0001</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="FR-CH" style="font-size:9.0pt;font-family:Consolas;color:#1F497D"> MAX_ITER 400</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="FR-CH" style="font-size:9.0pt;font-family:Consolas;color:#1F497D"> </span><span style="font-size:9.0pt;font-family:Consolas;color:#1F497D">OPTIMIZER BFGS</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:9.0pt;font-family:Consolas;color:#1F497D"> PRESSURE_TOLERANCE [bar] 10.0</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:9.0pt;font-family:Consolas;color:#1F497D"> RMS_DR 0.0003</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:9.0pt;font-family:Consolas;color:#1F497D"> RMS_FORCE 0.00003</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:9.0pt;font-family:Consolas;color:#1F497D"> TYPE direct_cell_opt</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:9.0pt;font-family:Consolas;color:#1F497D"> &BFGS</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:9.0pt;font-family:Consolas;color:#1F497D"> TRUST_RADIUS 0.1</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:9.0pt;font-family:Consolas;color:#1F497D"> USE_MODEL_HESSIAN off</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:9.0pt;font-family:Consolas;color:#1F497D"> USE_RAT_FUN_OPT on</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:9.0pt;font-family:Consolas;color:#1F497D"> &END BFGS</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:9.0pt;font-family:Consolas;color:#1F497D">&END CELL_OPT</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:9.0pt;font-family:Consolas;color:#1F497D">&END MOTION</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:9.0pt;font-family:Consolas;color:#1F497D"> </span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:9.0pt;font-family:Consolas;color:#1F497D">&FORCE_EVAL</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:9.0pt;font-family:Consolas;color:#1F497D">METHOD QS</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:9.0pt;font-family:Consolas;color:#1F497D">STRESS_TENSOR analytical</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:9.0pt;font-family:Consolas;color:#1F497D">&DFT</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:9.0pt;font-family:Consolas;color:#1F497D"> BASIS_SET_FILE_NAME BASIS_MOLOPT</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:9.0pt;font-family:Consolas;color:#1F497D"> POTENTIAL_FILE_NAME GTH_POTENTIALS</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:9.0pt;font-family:Consolas;color:#1F497D"> &KPOINTS</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:9.0pt;font-family:Consolas;color:#1F497D"> SCHEME MONKHORST-PACK 2 2 2</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:9.0pt;font-family:Consolas;color:#1F497D"> FULL_GRID yes</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:9.0pt;font-family:Consolas;color:#1F497D"> SYMMETRY yes</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:9.0pt;font-family:Consolas;color:#1F497D"> VERBOSE yes</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:9.0pt;font-family:Consolas;color:#1F497D"> PARALLEL_GROUP_SIZE -1</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:9.0pt;font-family:Consolas;color:#1F497D"> &END KPOINTS</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:9.0pt;font-family:Consolas;color:#1F497D"> &MGRID</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:9.0pt;font-family:Consolas;color:#1F497D"> NGRIDS 5</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:9.0pt;font-family:Consolas;color:#1F497D"> CUTOFF 400.0</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:9.0pt;font-family:Consolas;color:#1F497D"> REL_CUTOFF 60.0</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:9.0pt;font-family:Consolas;color:#1F497D"> &END MGRID</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:9.0pt;font-family:Consolas;color:#1F497D"> &QS</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:9.0pt;font-family:Consolas;color:#1F497D"> EPS_DEFAULT 1.0E-12</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:9.0pt;font-family:Consolas;color:#1F497D"> EXTRAPOLATION use_prev_p</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:9.0pt;font-family:Consolas;color:#1F497D"> &END QS</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:9.0pt;font-family:Consolas;color:#1F497D"> &SCF</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:9.0pt;font-family:Consolas;color:#1F497D"> ADDED_MOS 60</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:9.0pt;font-family:Consolas;color:#1F497D"> EPS_SCF 1.0E-8</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:9.0pt;font-family:Consolas;color:#1F497D"> MAX_SCF 300</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:9.0pt;font-family:Consolas;color:#1F497D"> SCF_GUESS restart</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:9.0pt;font-family:Consolas;color:#1F497D"> &DIAGONALIZATION yes</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:9.0pt;font-family:Consolas;color:#1F497D"> ALGORITHM STANDARD</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:9.0pt;font-family:Consolas;color:#1F497D"> &END DIAGONALIZATION</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:9.0pt;font-family:Consolas;color:#1F497D"> &MIXING yes</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:9.0pt;font-family:Consolas;color:#1F497D"> ALPHA 0.4</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:9.0pt;font-family:Consolas;color:#1F497D"> BETA 1.0</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:9.0pt;font-family:Consolas;color:#1F497D"> METHOD broyden_mixing</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:9.0pt;font-family:Consolas;color:#1F497D"> NBROYDEN 8</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:9.0pt;font-family:Consolas;color:#1F497D"> &END MIXING</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:9.0pt;font-family:Consolas;color:#1F497D"> &SMEAR on</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:9.0pt;font-family:Consolas;color:#1F497D"> METHOD FERMI_DIRAC</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:9.0pt;font-family:Consolas;color:#1F497D"> ELECTRONIC_TEMPERATURE [K] 2000.0</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:9.0pt;font-family:Consolas;color:#1F497D"> &END SMEAR</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:9.0pt;font-family:Consolas;color:#1F497D"> &END SCF</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:9.0pt;font-family:Consolas;color:#1F497D"> &XC</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:9.0pt;font-family:Consolas;color:#1F497D"> &XC_FUNCTIONAL PBE</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:9.0pt;font-family:Consolas;color:#1F497D"> &END XC_FUNCTIONAL</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:9.0pt;font-family:Consolas;color:#1F497D"> &VDW_POTENTIAL</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:9.0pt;font-family:Consolas;color:#1F497D"> POTENTIAL_TYPE pair_potential</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:9.0pt;font-family:Consolas;color:#1F497D"> &PAIR_POTENTIAL</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:9.0pt;font-family:Consolas;color:#1F497D"> TYPE DFTD3(BJ)</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:9.0pt;font-family:Consolas;color:#1F497D"> PARAMETER_FILE_NAME dftd3.dat</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:9.0pt;font-family:Consolas;color:#1F497D"> REFERENCE_FUNCTIONAL PBE</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:9.0pt;font-family:Consolas;color:#1F497D"> &END PAIR_POTENTIAL</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:9.0pt;font-family:Consolas;color:#1F497D"> &END VDW_POTENTIAL</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:9.0pt;font-family:Consolas;color:#1F497D"> &END XC</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:9.0pt;font-family:Consolas;color:#1F497D">&END DFT</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:9.0pt;font-family:Consolas;color:#1F497D">&SUBSYS</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:9.0pt;font-family:Consolas;color:#1F497D"> &CELL</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:9.0pt;font-family:Consolas;color:#1F497D"> ABC 3.62 3.62 3.62</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:9.0pt;font-family:Consolas;color:#1F497D"> MULTIPLE_UNIT_CELL 2 2 2</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:9.0pt;font-family:Consolas;color:#1F497D"> &END CELL</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:9.0pt;font-family:Consolas;color:#1F497D"> &COORD</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:9.0pt;font-family:Consolas;color:#1F497D"> SCALED</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:9.0pt;font-family:Consolas;color:#1F497D"> Cu 0 0 0</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:9.0pt;font-family:Consolas;color:#1F497D"> Cu 0 1/2 1/2</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:9.0pt;font-family:Consolas;color:#1F497D"> Cu 1/2 0 1/2</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:9.0pt;font-family:Consolas;color:#1F497D"> Cu 1/2 1/2 0</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:9.0pt;font-family:Consolas;color:#1F497D"> &END COORD</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:9.0pt;font-family:Consolas;color:#1F497D"> &KIND Cu</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:9.0pt;font-family:Consolas;color:#1F497D"> BASIS_SET DZVP-MOLOPT-SR-GTH-q11</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:9.0pt;font-family:Consolas;color:#1F497D"> POTENTIAL GTH-PBE-q11</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:9.0pt;font-family:Consolas;color:#1F497D"> &END KIND</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:9.0pt;font-family:Consolas;color:#1F497D"> &TOPOLOGY</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:9.0pt;font-family:Consolas;color:#1F497D"> MULTIPLE_UNIT_CELL 2 2 2</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:9.0pt;font-family:Consolas;color:#1F497D"> &END TOPOLOGY</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:9.0pt;font-family:Consolas;color:#1F497D">&END SUBSYS</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:9.0pt;font-family:Consolas;color:#1F497D">&END FORCE_EVAL</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"> </span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><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"> <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 Vicchio<br> <b>Sent:</b> Dienstag, 15. September 2020 17:06<br> <b>To:</b> <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a><br> <b>Subject:</b> Re: [CP2K:13894] Need advice on bulk metal system calculations</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> <o:p></o:p></p> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">From materials project, the .cif file I'm using for bulk Cu has unit cell dimensions of 2.24 2.24 2.24 and 60 60 60. Do you think that might explain what's happening? The error message I'm receiving isn't located in the out file from CP2K, but the out file from the cluster:<o:p></o:p></p> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> <o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-family:"Courier New"">Error termination. Backtrace:<br> At line 470 of file /tmp/spack/spack-stage/spack-stage-cp2k-7.1-h7ky2rvmv3fvzjrtpbqv2rr3fie3l6zy/spack-src/src/cell_methods.F<br> Fortran runtime error: Bad real number in item 1 of list input</span><o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> <o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-family:"Arial",sans-serif">The example scripts run fines, but it my current .inp that is giving me issues. </span><o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-family:"Arial",sans-serif"><br> Stephen </span><o:p></o:p></p> </div> </div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> <o:p></o:p></p> <div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">On Tue, Sep 15, 2020 at 11:01 AM Marcella Iannuzzi <<a href="mailto:marci...@gmail.com" target="_blank">marci...@gmail.com</a>> wrote:<o:p></o:p></p> </div> <blockquote style="border:none;border-left:solid #CCCCCC 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-top:5.0pt;margin-right:0cm;margin-bottom:5.0pt"> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">Dear Stephen<o:p></o:p></p> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> <o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">Are you sure about <o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> ALPHA_BETA_GAMMA 60 60 60 <o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> <o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">Best regards<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;margin-bottom:12.0pt">Marcella<o:p></o:p></p> </div> <div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">On Tuesday, September 15, 2020 at 4:22:21 PM UTC+2 Stephen wrote:<o:p></o:p></p> </div> <blockquote style="border:none;border-left:solid #CCCCCC 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-top:5.0pt;margin-right:0cm;margin-bottom:5.0pt"> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">Hi Matthias, <o:p></o:p></p> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> <o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">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. <o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> <o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">Below you can find the new .inp file that I've been using. Thanks for taking a look! <o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> <o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;margin-bottom:12.0pt">With much appreciation, <br> <br> Stephen <o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-family:"Courier New"">&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</span><o:p></o:p></p> </div> </div> <div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-family:"Courier New""><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</span><o:p></o:p></p> </div> </div> <div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-family:"Courier New""> EXTRAPOLATION USE_GUESS</span><o:p></o:p></p> </div> </div> <div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-family:"Courier New""><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</span><o:p></o:p></p> </div> </div> <div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-family:"Courier New";color:red"> &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</span><span style="font-family:"Courier New""><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</span><o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> <o:p></o:p></p> </div> </div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> <o:p></o:p></p> <div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">On Mon, Sep 14, 2020 at 11:27 AM Krack Matthias (PSI) <<a href="mailto:mat...@psi.ch" target="_blank">mat...@psi.ch</a>> wrote:<o:p></o:p></p> </div> </div> <div> <blockquote style="border:none;border-left:solid #CCCCCC 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-top:5.0pt;margin-right:0cm;margin-bottom:5.0pt"> <div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">Hi Stephen</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"> </span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><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.</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"> </span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">HTH</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"> </span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">Matthias</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"> </span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><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"> <a href="mailto:c...@googlegroups.com" target="_blank">c...@googlegroups.com</a> <<a href="mailto:c...@googlegroups.com" target="_blank">c...@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:c...@googlegroups.com" target="_blank">c...@googlegroups.com</a>><br> <b>Subject:</b> [CP2K:13869] Need advice on bulk metal system calculations</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> <o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">Hi All, <o:p></o:p></p> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> <o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">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> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> <o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">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.. <o:p></o:p></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><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">bulk Cu (s) --> Cu(0) (g) w/ deltaH=338 kJ/mol<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;margin-bottom:12.0pt"><br> Now using DFT, the follow atomisation energy was determined to be:<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">bulk Cu (s) --> Cu(0) (g) w/ deltaE=1658.2 kJ/mol <o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> <o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">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> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> <o:p></o:p></p> </div> <div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> &DFT<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> BASIS_SET_FILE_NAME BASIS_file<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> POTENTIAL_FILE_NAME POTENTIALS_file<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> UKS T <o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> MULTIPLICITY 2 <o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> CHARGE 0<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> &SCF<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> MAX_SCF 1000<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> EPS_SCF 9.9999999999999995E-07<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> SCF_GUESS ATOMIC<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> &OT T<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> MINIMIZER CG<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> PRECONDITIONER FULL_ALL<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> ENERGY_GAP 1.0000000000000000E-03<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> &END OT<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> &OUTER_SCF T<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> EPS_SCF 9.9999999999999995E-07<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> MAX_SCF 50<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> &END OUTER_SCF<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> &END SCF<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> &QS<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> EPS_DEFAULT 1.0000000000000000E-10<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> METHOD GPW<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> &END QS<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> &MGRID<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> NGRIDS 5<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> CUTOFF 3.6000000000000000E+02<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> REL_CUTOFF 8.0000000000000000E+01<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> &END MGRID<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> &XC<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> DENSITY_CUTOFF 1.0000000000000000E-10<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> GRADIENT_CUTOFF 1.0000000000000000E-10<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> TAU_CUTOFF 1.0000000000000000E-10<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> &XC_FUNCTIONAL NO_SHORTCUT<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> &PBE T<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> &END PBE<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> &END XC_FUNCTIONAL<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> &VDW_POTENTIAL<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> POTENTIAL_TYPE PAIR_POTENTIAL<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> &PAIR_POTENTIAL<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> TYPE DFTD3(BJ)<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> PARAMETER_FILE_NAME dftd3.dat<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> REFERENCE_FUNCTIONAL PBE<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> CALCULATE_C9_TERM F<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> &END PAIR_POTENTIAL<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> &END VDW_POTENTIAL<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> &END XC<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> &END DFT<o:p></o:p></p> </div> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> <o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">Sample .inp and .out files are attached. <o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> <o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">Any feedback would be much appreciated! Thanks for taking a look at my issues. <o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> <o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">With much appreciation, <br> <br> Stephen <o:p></o:p></p> </div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">-- <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:cp2k+...@googlegroups.com" target="_blank">cp2k+...@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>.<o:p></o:p></p> </div> </div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">-- <o:p></o:p></p> </blockquote> </div> <div> <blockquote style="border:none;border-left:solid #CCCCCC 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-top:5.0pt;margin-right:0cm;margin-bottom:5.0pt"> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">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:cp2k+...@googlegroups.com" target="_blank"> cp2k+...@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>.<o:p></o:p></p> </blockquote> </div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><br clear="all"> <o:p></o:p></p> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> <o:p></o:p></p> </div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">-- <o:p></o:p></p> <div> <div> <div> <div> <div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><b><i><span style="font-family:"Helvetica",sans-serif;color:black">Stephen P. Vicchio</span></i></b><o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-family:"Helvetica",sans-serif;color:black">PhD Candidate | Getman Research Group</span><o:p></o:p></p> </div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="color:black">Dept. of Education GAANN Fellow</span><o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><a href="https://www.clemson.edu/cecas/departments/chbe/" target="_blank">Department of Chemical & Biomolecular Engineering</a><o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-family:"Helvetica",sans-serif;color:black">105 Earle Hall | Clemson, SC 29634-0909</span><o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;margin-bottom:12.0pt"><a href="mailto:s...@g.clemson.edu" target="_blank">s...@g.clemson.edu</a><o:p></o:p></p> </div> </div> </div> </div> </div> </blockquote> </div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">-- <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:cp2k+unsu...@googlegroups.com" target="_blank"> cp2k+unsu...@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/b3ea4a80-54af-4ac4-b5e7-a4922f4762dan%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank"> https://groups.google.com/d/msgid/cp2k/b3ea4a80-54af-4ac4-b5e7-a4922f4762dan%40googlegroups.com</a>.<o:p></o:p></p> </blockquote> </div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><br clear="all"> <o:p></o:p></p> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> <o:p></o:p></p> </div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">-- <o:p></o:p></p> <div> <div> <div> <div> <div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><b><i><span style="font-family:"Helvetica",sans-serif;color:black">Stephen P. Vicchio</span></i></b><o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-family:"Helvetica",sans-serif;color:black">PhD Candidate | Getman Research Group</span><o:p></o:p></p> </div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="color:black">Dept. of Education GAANN Fellow</span><o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><a href="https://www.clemson.edu/cecas/departments/chbe/" target="_blank">Department of Chemical & Biomolecular Engineering</a><o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-family:"Helvetica",sans-serif;color:black">105 Earle Hall | Clemson, SC 29634-0909</span><o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><a href="mailto:svi...@g.clemson.edu" target="_blank">svi...@g.clemson.edu<br> </a><o:p></o:p></p> </div> </div> </div> </div> </div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">-- <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:cp2k+unsu...@googlegroups.com" target="_blank">cp2k+unsu...@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/CAHf%3DnNaw5e%2BioxzubJD7RNmia8OjAoekUOZYx_1bi-kvh4tSuQ%40mail.gmail.com?utm_medium=email&utm_source=footer" target="_blank"> https://groups.google.com/d/msgid/cp2k/CAHf%3DnNaw5e%2BioxzubJD7RNmia8OjAoekUOZYx_1bi-kvh4tSuQ%40mail.gmail.com</a>.<o:p></o:p></p> </div> </div> <p class="MsoNormal">-- <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:cp2k+unsu...@googlegroups.com" target="_blank"> cp2k+unsu...@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/75e08d6442354e1d9a1393a676b0aac2%40psi.ch?utm_medium=email&utm_source=footer" target="_blank"> https://groups.google.com/d/msgid/cp2k/75e08d6442354e1d9a1393a676b0aac2%40psi.ch</a>.<o:p></o:p></p> </blockquote> </div> <p class="MsoNormal"><br clear="all"> <o:p></o:p></p> <div> <p class="MsoNormal"><o:p> </o:p></p> </div> <p class="MsoNormal">-- <o:p></o:p></p> <div> <div> <div> <div> <div> <div> <p class="MsoNormal"><b><i><span style="font-family:"Helvetica",sans-serif;color:black">Stephen P. Vicchio</span></i></b><o:p></o:p></p> </div> <div> <p class="MsoNormal"><span style="font-family:"Helvetica",sans-serif;color:black">PhD Candidate | Getman Research Group</span><o:p></o:p></p> </div> <p class="MsoNormal"><span style="color:black">Dept. of Education GAANN Fellow</span><o:p></o:p></p> </div> <div> <p class="MsoNormal"><a href="https://www.clemson.edu/cecas/departments/chbe/" target="_blank">Department of Chemical & Biomolecular Engineering</a><o:p></o:p></p> </div> <div> <p class="MsoNormal"><span style="font-family:"Helvetica",sans-serif;color:black">105 Earle Hall | Clemson, SC 29634-0909</span><o:p></o:p></p> </div> <div> <p class="MsoNormal"><a href="mailto:svi...@g.clemson.edu" target="_blank">svi...@g.clemson.edu<br> </a><o:p></o:p></p> </div> </div> </div> </div> </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:cp2k+unsu...@googlegroups.com">cp2k+unsu...@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/CAHf%3DnNbo-MzBPoYkzS3MJimgMbQDjnawmkz3%3DUJZRX1zbiJB0w%40mail.gmail.com?utm_medium=email&utm_source=footer"> https://groups.google.com/d/msgid/cp2k/CAHf%3DnNbo-MzBPoYkzS3MJimgMbQDjnawmkz3%3DUJZRX1zbiJB0w%40mail.gmail.com</a>.<o:p></o:p></p> </div> </body> </html>