&GLOBAL PROJECT SYSTEM_LABEL RUN_TYPE GEO_OPT PRINT_LEVEL LOW WALLTIME 259200 &END GLOBAL &FORCE_EVAL METHOD Quickstep STRESS_TENSOR ANALYTICAL &PRINT &STRESS_TENSOR &END STRESS_TENSOR &END PRINT &DFT BASIS_SET_FILE_NAME ./BASIS_MOLOPT BASIS_SET_FILE_NAME ./BASIS_MOLOPT_UCL POTENTIAL_FILE_NAME ./GTH_POTENTIALS WFN_RESTART_FILE_NAME ./SYSTEM_LABEL-RESTART.wfn LSD &MGRID CUTOFF 700 REL_CUTOFF 60 &END MGRID &QS EPS_DEFAULT 1.0E-15 &END QS &SCF SCF_GUESS RESTART EPS_SCF 2.0E-6 MAX_SCF 75 &OT MINIMIZER CG LINESEARCH 2PNT PRECONDITIONER FULL_SINGLE_INVERSE &END &OUTER_SCF EPS_SCF 2.0E-6 MAX_SCF 15 &END &PRINT &RESTART ON &END &END &END SCF &XC &XC_FUNCTIONAL PBE &PBE &END PBE &END XC_FUNCTIONAL &vdW_POTENTIAL DISPERSION_FUNCTIONAL NON_LOCAL &NON_LOCAL TYPE RVV10 PARAMETERS 9.3 0.0093 KERNEL_FILE_NAME ./rVV10_kernel_table.dat CUTOFF 400 &END NON_LOCAL &END vdW_POTENTIAL &END XC &PRINT &MO_CUBES NHOMO 1 NLUMO 1 WRITE_CUBE F &END MO_CUBES &END PRINT &END DFT &SUBSYS &CELL ABC 12.714 12.152 31.454 ! slab, slab_O, slab_OH ! ABC 22.714 12.152 31.454 ! layer_O, layer_OH ! ABC 20.000 20.000 30.000 ! Fe4O(OH)15, Fe4O2(OH)14, Fe4O3(OH)13 ! ABC 10.140 11.888 40.000 ! 1NiOOH - 5NiOOH, 1NiOOH_s - 5NiOOH_s ! ABC 20.280 11.888 40.000 ! joint_cluster, joint_cluster_fixed, joint_layer ALPHA_BETA_GAMMA 90.00 90.00 90.00 &END CELL &TOPOLOGY COORD_FILE_NAME ./SYSTEM_LABEL.xyz COORD_FILE_FORMAT xyz &END TOPOLOGY &KIND Ni BASIS_SET TZVP-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q18 &END &KIND Fe BASIS_SET TZVP-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q16 &END &KIND O BASIS_SET TZVP-MOLOPT-GTH POTENTIAL GTH-PBE-q6 &END &KIND H BASIS_SET TZVP-MOLOPT-GTH POTENTIAL GTH-PBE-q1 &END &END SUBSYS &END FORCE_EVAL &MOTION &GEO_OPT MAX_DR 1.5E-3 MAX_FORCE 2.25E-4 OPTIMIZER BFGS MAX_ITER 400 &END GEO_OPT &CELL_OPT KEEP_ANGLES .TRUE. OPTIMIZER BFGS MAX_ITER 400 &END CELL_OPT &PRINT &TRAJECTORY &EACH CELL_OPT 1 &END EACH &END TRAJECTORY &RESTART_HISTORY &EACH CELL_OPT 20 &END EACH &END RESTART_HISTORY &RESTART BACKUP_COPIES 0 &EACH CELL_OPT 1 GEO_OPT 1 &END EACH &END RESTART &END PRINT &END MOTION