Dear Anton,<div><br></div><div>Thank you for your reply.</div><div>I even did not think about low symmetry of MOFs. Thank you for this point.</div><div>I attach my input file below for cell_opt first, then I will do energy calculation.</div><div>Could you please have a look at my settings and express your opinion on its accuracy?</div><div>What do you think I need to change for energy calculations, expect of deeper EPS_SCF from 1.0E-6 to 1.0E-7 or -8?</div><div>Do I need to use spin polarisation for Co and Zn atoms when I calculate adsorption energy for ORR reaction coordinate, or I can reach desirably accuracy without it? My job is to compare different facets reactivity for ORR.</div><div><br></div><div>Best,</div><div>Dmitrii</div><div><br></div><div>&GLOBAL<br> PROJECT MOF_011_optimisation_larger_cell <br> RUN_TYPE CELL_OPT<br> PRINT_LEVEL MEDIUM<br> !EXTENDED_FFT_LENGTHS<br>&END GLOBAL<br>&FORCE_EVAL<br>STRESS_TENSOR ANALYTICAL<br> METHOD QS<br> &DFT<br> BASIS_SET_FILE_NAME BASIS_MOLOPT<br> POTENTIAL_FILE_NAME GTH_POTENTIALS<br> LSD<br> CHARGE 0<br> MULTIPLICITY 2<br> &MGRID<br> CUTOFF 800<br> NGRIDS 5<br> REL_CUTOFF 70<br> &END MGRID<br> &QS<br> EPS_DEFAULT 1.0E-14<br> !WF_INTERPOLATION ASPC<br> &END QS<br> &SCF<br> SCF_GUESS ATOMIC<br> EPS_SCF 1.0E-6<br> MAX_SCF 300<br> &OT<br> MINIMIZER CG<br> PRECONDITIONER FULL_KINETIC<br> # ENERGY_GAP 0.01<br> &END OT<br> &OUTER_SCF<br> EPS_SCF 1E-6<br> MAX_SCF 300<br> &END <br> !CHOLESKY INVERSE<br> !ADDED_MOS 100<br> !&SMEAR ON<br> ! METHOD FERMI_DIRAC<br> ! ELECTRONIC_TEMPERATURE [K] 1000<br> ! &END SMEAR<br> !&DIAGONALIZATION<br> ! ALGORITHM STANDARD<br> !&END DIAGONALIZATION<br> !&MIXING<br> ! METHOD BROYDEN_MIXING<br> !ALPHA 0.4 <br> !NBROYDEN 8<br> !&END MIXING<br> &END SCF<br> &XC<br> &XC_FUNCTIONAL<br> &PBE<br> &END PBE<br> &END XC_FUNCTIONAL<br> &vdW_POTENTIAL<br> DISPERSION_FUNCTIONAL PAIR_POTENTIAL<br> &PAIR_POTENTIAL<br> PARAMETER_FILE_NAME dftd3.dat<br> TYPE DFTD3<br> REFERENCE_FUNCTIONAL PBE<br> R_CUTOFF 8.0<br> &END PAIR_POTENTIAL<br> &END vdW_POTENTIAL<br> &END XC<br> SURFACE_DIPOLE_CORRECTION T<br> SURF_DIP_DIR Z<br> &POISSON<br> PERIODIC xy<br> POISSON_SOLVER ANALYTIC<br> &END POISSON<br> &END DFT<br> &SUBSYS<br> &CELL<br> ABC 18.55406 16.35222 50<br> ALPHA_BETA_GAMMA 90.0 90.0 90.0<br> PERIODIC xy<br> SYMMETRY ORTHORHOMBIC<br> &END CELL<br> &COORD<br>C 2.69109 3.50908 2.31039<br>C 2.69109 12.34314 2.31039<br>C 0.51227 7.92611 3.89871<br>N 5.94837 3.44592 0.26929<br>N 1.20316 9.05092 3.62466<br>N 1.20316 6.8013 3.62466<br>N 5.94837 12.4063 0.26929<br>C 6.87686 10.39498 0<br>C 5.92646 4.78521 0.67203<br>C 2.43496 8.59814 3.1409<br>C 2.43496 7.25408 3.1409<br>C 6.87686 5.45724 0<br>C 5.92646 11.06701 0.67203<br>H 7.0639 9.48822 0.08937<br>H 5.34848 5.15102 1.30235<br>H 3.13933 9.1391 2.86446<br>H 3.13933 6.71312 2.86446<br>H 7.0639 6.364 0.08937<br>H 5.34848 10.7012 1.30235<br>C 2.26139 4.168 1.04379<br>C 2.26139 11.68422 1.04379<br>H 1.56208 4.79832 1.23086<br>H 2.83938 11.95708 0.32767<br>H 1.56208 11.0539 1.23086<br>H 2.83938 3.89514 0.32767<br>H 3.00789 4.62555 0.65058<br>H 2.30689 10.73099 1.14626<br>H 3.00789 11.22667 0.65058<br>H 2.30689 5.12123 1.14626<br>H 1.93449 3.50312 0.43134<br>H 1.35819 11.94159 0.83884<br>H 1.93449 12.3491 0.43134<br>H 1.35819 3.91063 0.83884<br>O 5.79166 7.92611 2.27822<br>Zn 4.81431 13.8838 0.89604<br>Zn 0.60158 10.90496 3.87488<br>C 6.93752 15.29816 2.4367<br>C 0.69089 10.88113 6.85373<br>N 3.68024 13.25705 2.37354<br>N 2.08951 12.13224 3.49836<br>N 0 11.15518 5.72892<br>N 5.94837 15.36131 1.52279<br>C 3.70215 13.65979 3.71283<br>C 2.75175 12.98777 4.38486<br>H 4.28013 14.29012 4.07864<br>H 6.48928 15.85222 5.64074<br>H 2.56471 13.07713 5.29162<br>C 7.36722 14.03155 3.09562<br>C 2.05244 10.27344 6.85373<br>H 2.83938 15.81052 1.4644<br>H 8.06653 14.21863 3.72594<br>H 2.36587 10.18765 5.95054<br>H 6.78923 13.31544 2.82276<br>H 6.62072 13.63835 3.55317<br>H 2.65402 10.83346 6.35805<br>H 7.32172 14.13403 4.04885<br>H 1.35819 15.82601 0.95323<br>H 1.93449 15.4185 1.36074<br>H 7.69412 13.4191 2.43074<br>H 2.01537 9.40362 6.44622<br>H 8.27042 13.82661 2.83825<br>O 3.83695 15.26599 6.85373<br>O 5.92646 12.31097 6.85373<br>Co 0.60158 4.94726 3.87488<br>Zn 4.81431 1.96842 0.89604<br>C 6.93752 0.55406 2.4367<br>C 0.69089 4.97109 6.85373<br>N 2.08951 3.71998 3.49836<br>N 3.68024 2.59517 2.37354<br>N 5.94837 0.49091 1.52279<br>N 0 4.69704 5.72892<br>C 2.75175 2.86445 4.38486<br>C 3.70215 2.19243 3.71283<br>H 2.56471 2.77509 5.29162<br>H 6.48928 0 5.64074<br>H 4.28013 1.5621 4.07864<br>C 7.36722 1.82067 3.09562<br>C 2.05244 5.57878 6.85373<br>H 2.83938 0.0417 1.4644<br>H 6.78923 2.53678 2.82276<br>H 2.36587 5.66457 5.95054<br>H 8.06653 1.63359 3.72594<br>H 7.32172 1.71819 4.04885<br>H 2.65402 5.01876 6.35805<br>H 6.62072 2.21387 3.55317<br>H 1.93449 0.43372 1.36074<br>H 1.35819 0.02621 0.95323<br>H 8.27042 2.02561 2.83825<br>H 2.01537 6.4486 6.44622<br>H 7.69412 2.43312 2.43074<br>O 3.83695 0.58623 6.85373<br>O 5.92646 3.54125 6.85373<br>C 17.36317 7.92611 3.89871<br>N 15.96455 4.57074 2.6476<br>N 14.37382 12.4063 1.52279<br>N 15.96455 11.28148 2.6476<br>N 14.37382 3.44592 1.52279<br>N 18.05406 9.05092 3.62466<br>N 18.05406 6.8013 3.62466<br>C 15.30231 5.45724 1.79207<br>C 14.35191 11.06701 1.12005<br>C 15.30231 10.39498 1.79207<br>C 14.35191 4.78521 1.12005<br>H 15.48935 6.364 1.70271<br>H 13.77393 10.7012 0.48972<br>H 15.48935 9.48822 1.70271<br>H 13.77393 5.15102 0.48972<br>C 10.68684 11.68422 0.74829<br>C 10.68684 4.168 0.74829<br>C 16.00162 7.92611 4.5064<br>H 9.98753 11.0539 0.56121<br>H 11.26483 3.89514 1.4644<br>H 15.68819 8.8293 4.59219<br>H 15.68819 7.02292 4.59219<br>H 9.98753 4.79832 0.56121<br>H 11.26483 11.95708 1.4644<br>H 11.43334 11.22667 1.14149<br>H 10.73234 5.12123 0.64581<br>H 15.40004 7.43043 3.94638<br>H 15.40004 8.42179 3.94638<br>H 11.43334 4.62555 1.14149<br>H 10.73234 10.73099 0.64581<br>H 10.35994 12.3491 1.36074<br>H 9.78364 3.91063 0.95323<br>H 16.03869 7.5186 5.37622<br>H 16.03869 8.33362 5.37622<br>H 10.35994 3.50312 1.36074<br>H 9.78364 11.94159 0.95323<br>O 12.1276 7.92611 2.46887<br>Zn 13.23976 13.8838 0.89604<br>Zn 17.45248 10.90496 3.87488<br>C 15.36297 12.46945 2.4367<br>C 11.11654 15.42446 2.31039<br>C 17.54179 10.88113 6.85373<br>N 14.37382 15.36131 0.26929<br>N 10.51496 15.63536 3.49836<br>N 16.8509 11.15518 5.72892<br>N 12.10569 14.51055 2.37354<br>C 11.1772 14.77984 4.38486<br>C 15.6191 11.63894 6.1817<br>C 12.1276 14.10781 3.71283<br>H 10.99016 14.69047 5.29162<br>H 14.91473 11.91538 5.64074<br>H 12.70558 13.47749 4.07864<br>C 15.79267 13.73605 3.09562<br>H 15.21468 14.45217 2.82276<br>H 16.49198 13.54898 3.72594<br>H 11.26483 15.81052 0.32767<br>H 15.74717 13.63358 4.04885<br>H 15.04617 14.12926 3.55317<br>H 16.69587 13.941 2.83825<br>H 16.11957 14.3485 2.43074<br>H 10.35994 15.4185 0.43134<br>H 9.78364 15.82601 0.83884<br>O 12.2624 12.50162 6.85373<br>O 14.35191 15.45663 6.85373<br>Zn 17.45248 4.94726 3.87488<br>Zn 13.23976 1.96842 0.89604<br>C 15.36297 3.38277 2.4367<br>C 11.11654 0.42776 2.31039<br>C 17.54179 4.97109 6.85373<br>N 14.37382 0.49091 0.26929<br>N 12.10569 1.34167 2.37354<br>N 16.8509 4.69704 5.72892<br>N 10.51496 0.21686 3.49836<br>C 12.1276 1.74441 3.71283<br>C 15.6191 4.21328 6.1817<br>C 11.1772 1.07238 4.38486<br>H 12.70558 2.37473 4.07864<br>H 14.91473 3.93684 5.64074<br>H 10.99016 1.16175 5.29162<br>C 15.79267 2.11617 3.09562<br>H 16.49198 2.30324 3.72594<br>H 15.21468 1.40005 2.82276<br>H 11.26483 0.0417 0.32767<br>H 15.04617 1.72296 3.55317<br>H 15.74717 2.21864 4.04885<br>H 16.11957 1.50372 2.43074<br>H 16.69587 1.91122 2.83825<br>H 9.78364 0.02621 0.83884<br>H 10.35994 0.43372 0.43134<br>O 12.2624 3.3506 6.85373<br>O 14.35191 0.39559 6.85373<br> &END COORD<br> &KIND Co <br> BASIS_SET DZVP-MOLOPT-SR-GTH <br> POTENTIAL GTH-PBE-q17<br> &END KIND<br> &KIND Zn <br> BASIS_SET DZVP-MOLOPT-SR-GTH<br> POTENTIAL GTH-PBE-q12<br> &END KIND<br> &KIND O<br> BASIS_SET TZVP-MOLOPT-GTH<br> POTENTIAL GTH-PBE-q6<br> &END KIND<br> &KIND C<br> BASIS_SET TZVP-MOLOPT-GTH<br> POTENTIAL GTH-PBE-q4<br> &END KIND<br> &KIND H <br> BASIS_SET TZVP-MOLOPT-GTH<br> POTENTIAL GTH-PBE-q1<br> &END KIND<br> &KIND N<br> BASIS_SET TZVP-MOLOPT-GTH<br> POTENTIAL GTH-PBE-q5<br> &END KIND<br> &END SUBSYS<br>&END FORCE_EVAL<br>&MOTION<br> &GEO_OPT<br> OPTIMIZER LBFGS<br> MAX_ITER 300<br> &END GEO_OPT<br> &CELL_OPT<br> EXTERNAL_PRESSURE [bar] 0.0<br> KEEP_ANGLES TRUE<br> KEEP_SYMMETRY TRUE<br> OPTIMIZER LBFGS<br> &END<br> &END MOTION<br>&END<br> <br></div><div><br></div><div> </div><div><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Friday, March 25, 2022 at 8:32:42 PM UTC+10 anton.s.l...@gmail.com 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;"><div dir="ltr"><div>Dear Dmitrii,</div><div><br></div><div>CP2k has implementation of k-points, but it could be incompatible with some methods and features.</div><div><br></div><div>But why do you need it? MOFs cells are typically large and have low symmetry.</div><div><br></div><div>Yours,</div><div>Anton<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">пт, 25 бер. 2022 р. о 10:38 DMITRII Drugov <<a href data-email-masked rel="nofollow">dresear...@gmail.com</a>> пише:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"></blockquote></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Dear CP2K users, <div><br></div><div>Could you please share your thoughts on correct CP2K settings to study oxygen reaction reaction on MOFs surface (186 atoms, C, H, O, N, Zn)? I used to conduct similar job on Quantum Espresso for to study HER on graphite slab (86 atoms) and it took ages to finish single energy calculation with soft potentials (ecutrho = 0.4000000000d+03</div> ecutwfc = 0.5000000000d+02). According to my experience at gamma point CP2K is much faster but I never added k-point mesh to CP2K.<div>Could you please let me know what my CP2K should be? Does CP2K allow to set up k-points for energy calculation? My system is a slab with vacuum of 2*x or y in z dimension.</div><div><br></div><div>Best regards,</div><div>Dmitrii</div> <p></p></blockquote></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"> -- <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 data-email-masked rel="nofollow">cp2k+uns...@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/9a22b6dc-aca9-4476-816d-38096d65d2c1n%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://groups.google.com/d/msgid/cp2k/9a22b6dc-aca9-4476-816d-38096d65d2c1n%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1648449499337000&usg=AFQjCNHnwsWAXeZMQz6Bk513PQiEnWY6Ow">https://groups.google.com/d/msgid/cp2k/9a22b6dc-aca9-4476-816d-38096d65d2c1n%40googlegroups.com</a>.<br> </blockquote></div> </blockquote></div> <p></p> -- <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+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br /> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/b4c22c8c-31db-4c3d-bac6-6fb057c6e3b8n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/b4c22c8c-31db-4c3d-bac6-6fb057c6e3b8n%40googlegroups.com</a>.<br />