<div dir="ltr"><div>Dear CP2K users,</div><div> </div><div>I am trying to optimize alumina supported Cu oxide clusters with hybrid functional (hse06), </div><div>The ADMM method looks very promising because of its efficiency.</div><div> </div><div>The system I am studying is rather large, which contains about 240 atoms for substrate(Al2O3) and another 10 atoms for CuxOy clusters.</div><div>Below is the input I used for the calculation.</div><div> </div><div>Now the difficulty is that a single SCF step (an electronic step) with this input still needs about 2~3 hours (the first one takes 7 hours). (I am using 256 CPUs for this calculation). Hence it is very difficult to carry out further optimizations with this setup. </div><div> </div><div>As a reference, I also used VASP to conduct HSE06 calculation for this structure, and VASP takes 1 hour to complete an SCF step and gets convergence in 30 steps (with also 256 CPUs) </div><div> </div><div>My question is whether my test is reliable or not? If it is not consistent with the general impression of experienced users, what can be improved? </div><div> </div><div>Thank you very much in advance. </div><div> </div><div>Best,</div><div> </div><div>Geng </div><div> </div><div> </div><div> <div style="background-color: rgb(250, 250, 250); border-color: rgb(187, 187, 187); border-style: solid; border-width: 1px; overflow-wrap: break-word;" class="prettyprint"><code class="prettyprint"><div class="subprettyprint">&FORCE_EVAL &DFT UKS BASIS_SET_FILE_NAME BASIS_MOLOPT BASIS_SET_FILE_NAME BASIS_MOLOPT_UCL BASIS_SET_FILE_NAME BASIS_ADMM BASIS_SET_FILE_NAME BASIS_ADMM_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 400 COMMENSURATE &END MGRID &QS EXTRAPOLATION PS EXTRAPOLATION_ORDER 3 EPS_DEFAULT 1.0E-12 MAP_CONSISTENT .True. EPS_PGF_ORB 1.0E-32 &END QS &AUXILIARY_DENSITY_MATRIX_METHOD METHOD BASIS_PROJECTION ADMM_PURIFICATION_METHOD MO_DIAG &END AUXILIARY_DENSITY_MATRIX_METHOD &SCF EPS_SCF 5.0E-7 MAX_SCF 30 SCF_GUESS RESTART &OT ENERGY_GAP 0.002 LINESEARCH 3PNT PRECONDITIONER FULL_ALL MINIMIZER CG &END OT &OUTER_SCF EPS_SCF 5.0E-7 MAX_SCF 40 &END OUTER_SCF &END SCF &XC !&XC_GRID ! USE_FINER_GRID T !&END XC_GRID &XC_FUNCTIONAL &PBE SCALE_X 0.0 SCALE_C 1.0 &END PBE &XWPBE SCALE_X -0.25 SCALE_X0 1.0 OMEGA 0.11 &END XWPBE &END XC_FUNCTIONAL &HF FRACTION 0.25 &SCREENING EPS_SCHWARZ 1.0E-12 SCREEN_ON_INITIAL_P FALSE &END SCREENING &INTERACTION_POTENTIAL CUTOFF_RADIUS 6.0 POTENTIAL_TYPE SHORTRANGE OMEGA 0.11 &END INTERACTION_POTENTIAL &MEMORY MAX_MEMORY 2400 EPS_STORAGE_SCALING 0.1 &END MEMORY &END HF &END XC &PRINT &MO OCCUPATION_NUMBERS TRUE &EACH QS_SCF 0 &END EACH &END MO &END PRINT &END DFT &SUBSYS &KIND Cu BASIS_SET TZV2P-MOLOPT-SR-GTH BASIS_SET AUX_FIT FIT11 POTENTIAL GTH-PBE-q11 &END KIND &KIND O BASIS_SET TZVP-MOLOPT-GTH BASIS_SET AUX_FIT pFIT3 POTENTIAL GTH-PBE-q6 &END KIND &KIND Al BASIS_SET TZVP-MOLOPT-SR-GTH BASIS_SET AUX_FIT FIT9 POTENTIAL GTH-PBE-q3 &END KIND &END SUBSYS &PRINT &FORCES ON LOG_PRINT_KEY True &END FORCES &END PRINT &END FORCE_EVAL </div></code></div> </div></div>