1@SET PS IMPLICIT 2@SET BC MIXED 3@SET Diag 0 4@SET OT 1 5@SET LS off 6@SET RST off 7 8&GLOBAL 9 PROJECT Ar_mixed_cylindrical 10 RUN_TYPE ENERGY 11 PRINT_LEVEL MEDIUM 12&END GLOBAL 13 14&FORCE_EVAL 15 METHOD Quickstep 16 &DFT 17 BASIS_SET_FILE_NAME BASIS_MOLOPT 18 POTENTIAL_FILE_NAME GTH_POTENTIALS 19 &POISSON 20 POISSON_SOLVER ${PS} 21 &IMPLICIT 22 BOUNDARY_CONDITIONS ${BC} 23 MAX_ITER 300 24 TOL 1.0E-6 25 OR_PARAMETER 1.0 26 &DIELECTRIC 27 DIELECTRIC_CONSTANT 1.50 28 RHO_MIN 1.0E-4 29 RHO_MAX 1.0E-3 30 DERIVATIVE_METHOD cd3 31 &END DIELECTRIC 32 &DIRICHLET_BC 33 &AA_CYLINDRICAL 34 v_D 0.01 35 parallel_axis X 36 xtnt 0.5 7.5 37 base_center 4.0 4.0 38 base_radius 3.5 39 apx_type INSCRIBED 40 n_sides 6 41 n_prtn 1 1 42 thickness 0.45 43 smoothing_width 0.08 44 delta_alpha 0.12 45 &END AA_CYLINDRICAL 46 &END DIRICHLET_BC 47 &END IMPLICIT 48 &END POISSON 49 &PRINT 50 &IMPLICIT_PSOLVER 51 &DIELECTRIC_CUBE off 52 STRIDE 1 1 1 53 &END DIELECTRIC_CUBE 54 &DIRICHLET_BC_CUBE off 55 TILE_CUBES .false. 56 STRIDE 1 1 1 57 &END DIRICHLET_BC_CUBE 58 &DIRICHLET_CSTR_CHARGE_CUBE off 59 STRIDE 1 1 1 60 &END DIRICHLET_CSTR_CHARGE_CUBE 61 &END IMPLICIT_PSOLVER 62 &V_HARTREE_CUBE off 63 STRIDE 1 1 1 64 &END V_HARTREE_CUBE 65 &END PRINT 66 &MGRID 67 CUTOFF 100 68 NGRIDS 4 69 &RS_GRID 70 DISTRIBUTION_TYPE DISTRIBUTED 71 &END RS_GRID 72 &END MGRID 73 &QS 74 EPS_DEFAULT 1.0E-10 75 LS_SCF ${LS} 76 &DISTRIBUTION 77 BASIC_OPTIMIZATION .FALSE. 78 BASIC_SPATIAL_OPTIMIZATION .TRUE. 79 &END DISTRIBUTION 80 &END QS 81 &LS_SCF 82 MAX_SCF 30 83 EPS_FILTER 1.0E-7 84 EPS_SCF 1.0E-7 85 MU -0.20 86 MIXING_FRACTION 0.45 87 S_PRECONDITIONER NONE 88 REPORT_ALL_SPARSITIES off 89 PERFORM_MU_SCAN off 90 PURIFICATION_METHOD TRS4 91 &END LS_SCF 92 &SCF 93 @IF ${Diag} 94 SCF_GUESS ATOMIC 95 MAX_SCF 300 96 EPS_SCF 1.0E-5 97 &MIXING 98 ALPHA 0.2 99 &END MIXING 100 @ENDIF 101 @IF ${OT} 102 SCF_GUESS ATOMIC 103 MAX_SCF 31 104 EPS_SCF 1.0E-5 105 &OT 106 MINIMIZER DIIS 107 PRECONDITIONER FULL_SINGLE_INVERSE 108 &END OT 109 &OUTER_SCF 110 MAX_SCF 50 111 EPS_SCF 1.0E-5 112 &END OUTER_SCF 113 @ENDIF 114 &PRINT 115 &RESTART ${RST} 116 BACKUP_COPIES 0 117 &EACH 118 QS_SCF 10 119 &END EACH 120 &END RESTART 121 &END PRINT 122 &END SCF 123 &XC 124 &XC_FUNCTIONAL PBE 125 &END XC_FUNCTIONAL 126 &END XC 127 &END DFT 128 &SUBSYS 129 &CELL 130 ABC 8.0 8.0 8.0 131 &END CELL 132 &COORD 133 Ar 4.0000000000 4.0000000000 4.0000000000 134 &END COORD 135 &KIND Ar 136 BASIS_SET DZVP-MOLOPT-SR-GTH 137 POTENTIAL GTH-PBE-q8 138 &END KIND 139 &END SUBSYS 140&END FORCE_EVAL 141