1# implicit Poisson solver with spatially density dependent dielectric constant 2&GLOBAL 3 PROJECT H2O_spatial_rho_dep_dielec 4 RUN_TYPE ENERGY 5 PRINT_LEVEL MEDIUM 6&END GLOBAL 7 8&FORCE_EVAL 9 METHOD Quickstep 10 &DFT 11 BASIS_SET_FILE_NAME BASIS_MOLOPT 12 POTENTIAL_FILE_NAME GTH_POTENTIALS 13 &POISSON 14 POISSON_SOLVER IMPLICIT 15 &IMPLICIT 16 BOUNDARY_CONDITIONS PERIODIC 17 MAX_ITER 300 18 TOL 1.0E-5 19 OR_PARAMETER 1.0E-00 20 &DIELECTRIC 21 DIELECTRIC_FUNCTION_TYPE spatially_rho_dependent 22 DIELECTRIC_CONSTANT 5.0 23 RHO_MIN 1.0E-4 24 RHO_MAX 1.0E-3 25 DERIVATIVE_METHOD cd5 26 &DIELEC_XAA_ANNULAR 27 epsilon 8.0 28 X_xtnt 0.5 7.5 29 base_center 4.0 4.0 30 base_radii 1.5 2.0 31 smoothing_width 0.5 32 &END DIELEC_XAA_ANNULAR 33 &END DIELECTRIC 34 &END IMPLICIT 35 &END POISSON 36 &PRINT 37 &IMPLICIT_PSOLVER 38 &DIELECTRIC_CUBE off 39 STRIDE 1 1 1 40 &END DIELECTRIC_CUBE 41 &END IMPLICIT_PSOLVER 42 &V_HARTREE_CUBE off 43 STRIDE 1 1 1 44 &END V_HARTREE_CUBE 45 &END PRINT 46 &MGRID 47 CUTOFF 180 48 NGRIDS 4 49 &RS_GRID 50 DISTRIBUTION_TYPE DISTRIBUTED 51 &END RS_GRID 52 &END MGRID 53 &QS 54 EPS_DEFAULT 1.0E-10 55 EPS_FILTER_MATRIX 0.1 56 LS_SCF off 57 &DISTRIBUTION 58 BASIC_OPTIMIZATION .FALSE. 59 BASIC_SPATIAL_OPTIMIZATION .TRUE. 60 &END DISTRIBUTION 61 &END QS 62 &LS_SCF 63 MAX_SCF 3 64 EPS_FILTER 1.0E-7 65 EPS_SCF 1.0E-7 66 MU -0.20 67 MIXING_FRACTION 0.45 68 S_PRECONDITIONER NONE 69 REPORT_ALL_SPARSITIES off 70 PERFORM_MU_SCAN off 71 PURIFICATION_METHOD TRS4 72 &END LS_SCF 73 &SCF 74 SCF_GUESS ATOMIC 75 MAX_SCF 3 76 EPS_SCF 1.0E-4 77 &OT 78 MINIMIZER DIIS 79 PRECONDITIONER FULL_SINGLE_INVERSE 80 &END OT 81 &OUTER_SCF 82 MAX_SCF 3 83 EPS_SCF 1.0E-4 84 &END OUTER_SCF 85 &PRINT 86 &RESTART off 87 BACKUP_COPIES 0 88 &EACH 89 QS_SCF 10 90 &END EACH 91 &END RESTART 92 &END PRINT 93 &END SCF 94 &XC 95 &XC_FUNCTIONAL PBE 96 &END XC_FUNCTIONAL 97 &END XC 98 &END DFT 99 &SUBSYS 100 &CELL 101 ABC 8.0 8.0 8.0 102 MULTIPLE_UNIT_CELL 1 1 1 103 &END CELL 104 &COORD 105 O 4.9999870401 4.5606769781 4.5606769833 106 H 5.0000000491 4.4536015938 5.5327585878 107 H 5.0000000214 5.5327585972 4.4536017371 108 &END COORD 109 &KIND H 110 BASIS_SET DZVP-MOLOPT-SR-GTH 111 POTENTIAL GTH-PBE-q1 112 &END KIND 113 &KIND O 114 BASIS_SET DZVP-MOLOPT-SR-GTH 115 POTENTIAL GTH-PBE-q6 116 &END KIND 117 &END SUBSYS 118&END FORCE_EVAL 119