&GLOBAL PROJECT pbe0 PRINT_LEVEL MEDIUM RUN_TYPE ENERGY_FORCE &END GLOBAL &FORCE_EVAL METHOD Quickstep &DFT CHARGE -1 BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME POTENTIAL BASIS_SET_FILE_NAME BASIS_ADMM BASIS_SET_FILE_NAME BASIS_ADMM_MOLOPT WFN_RESTART_FILE_NAME pbe-RESTART.wfn &MGRID NGRIDS 5 CUTOFF 7.00000000E+002 REL_CUTOFF 7.00000000E+001 &END MGRID &QS EPS_DEFAULT 1.0E-10 EPS_FILTER_MATRIX 0.0 EPS_PGF_ORB 1.0E-20 &END QS &SCF SCF_GUESS RESTART EPS_SCF 1.e-6 MAX_SCF 20 &OT MINIMIZER DIIS &END OT &OUTER_SCF TYPE NONE OPTIMIZER NONE EPS_SCF 1.0E-6 MAX_SCF 950 &END OUTER_SCF &PRINT &RESTART OFF &END &END &END SCF &AUXILIARY_DENSITY_MATRIX_METHOD ! recommended, i.e. use a smaller basis for HFX ! each kind will need an AUX_FIT_BASIS_SET. METHOD BASIS_PROJECTION ! recommended, this method is stable and allows for MD. ! can be expensive for large systems ADMM_PURIFICATION_METHOD MO_DIAG &END &XC &XC_GRID XC_DERIV SPLINE3 &END XC_GRID ! use a PBE0 functional &XC_FUNCTIONAL &PBE ! 75% GGA exchange SCALE_X 0.75 ! 100% GGA correlation SCALE_C 1.0 &END PBE &END XC_FUNCTIONAL &HF ! 25 % HFX exchange FRACTION 0.25 &SCREENING ! important parameter to get stable HFX calcs EPS_SCHWARZ 1.0E-6 ! needs a good (GGA) initial guess SCREEN_ON_INITIAL_P TRUE &END &INTERACTION_POTENTIAL POTENTIAL_TYPE TRUNCATED ! should be less than halve the cell CUTOFF_RADIUS 9.0 ! data file needed with the truncated operator T_C_G_DATA t_c_g.dat &END &MEMORY ! In MB per MPI rank.. use as much as need to get in-core operation MAX_MEMORY 4000 EPS_STORAGE_SCALING 0.1 &END &END &VDW_POTENTIAL POTENTIAL_TYPE PAIR_POTENTIAL &PAIR_POTENTIAL PARAMETER_FILE_NAME dftd3.dat TYPE DFTD3(BJ) REFERENCE_FUNCTIONAL PBE0 R_CUTOFF [angstrom] 16 &END &END VDW_POTENTIAL &END XC &END DFT &SUBSYS @INCLUDE '10156.xyz' &KIND H BASIS_SET TZV2P-MOLOPT-GTH POTENTIAL GTH-PBE-q1 BASIS_SET AUX_FIT cpFIT3 ELEMENT H &END KIND &KIND O BASIS_SET TZV2P-MOLOPT-GTH POTENTIAL GTH-PBE-q6 BASIS_SET AUX_FIT cpFIT3 &END KIND &KIND C BASIS_SET TZV2P-MOLOPT-GTH POTENTIAL GTH-PBE-q4 BASIS_SET AUX_FIT cpFIT3 &END KIND &KIND Cl BASIS_SET TZV2P-MOLOPT-GTH POTENTIAL GTH-PBE-q7 BASIS_SET AUX_FIT cpFIT3 &END KIND &KIND F BASIS_SET TZV2P-MOLOPT-GTH POTENTIAL GTH-PBE-q7 BASIS_SET AUX_FIT cpFIT3 &END KIND &KIND N BASIS_SET TZV2P-MOLOPT-GTH POTENTIAL GTH-PBE-q5 BASIS_SET AUX_FIT cpFIT3 &END KIND &KIND Te BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q6 BASIS_SET AUX_FIT FIT9 &END KIND &END SUBSYS &PRINT &FORCES ON &END FORCES &END PRINT &END FORCE_EVAL