1@SET PS IMPLICIT 2@SET BC MIXED_PERIODIC 3@SET Diag 0 4@SET OT 1 5@SET LS off 6@SET RST off 7 8&GLOBAL 9 PROJECT Ar_mixed_periodic_cylindrical_yaa_zaa 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-8 25 OR_PARAMETER 1.0 26 &DIELECTRIC 27 DIELECTRIC_CONSTANT 1.00 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 Z 36 xtnt 1.5 6.5 37 base_center 4.0 4.0 38 base_radius 3.0 39 apx_type CIRCUMSCRIBED 40 n_sides 7 41 n_prtn 1 1 42 thickness 0.2 43 smoothing_width 0.1 44 delta_alpha 0.10 45 &END AA_CYLINDRICAL 46 &AA_CYLINDRICAL 47 v_D 0.01 48 parallel_axis Y 49 xtnt 3.0 5.0 50 base_center 4.0 4.0 51 base_radius 2.2 52 apx_type INSCRIBED 53 n_sides 7 54 n_prtn 1 1 55 thickness 0.2 56 smoothing_width 0.1 57 delta_alpha 0.05 58 &END AA_CYLINDRICAL 59 &END DIRICHLET_BC 60 &END IMPLICIT 61 &END POISSON 62 &PRINT 63 &IMPLICIT_PSOLVER 64 &DIELECTRIC_CUBE off 65 STRIDE 1 1 1 66 &END DIELECTRIC_CUBE 67 &DIRICHLET_BC_CUBE off 68 TILE_CUBES .false. 69 STRIDE 1 1 1 70 &END DIRICHLET_BC_CUBE 71 &DIRICHLET_CSTR_CHARGE_CUBE off 72 STRIDE 1 1 1 73 &END DIRICHLET_CSTR_CHARGE_CUBE 74 &END IMPLICIT_PSOLVER 75 &V_HARTREE_CUBE off 76 STRIDE 1 1 1 77 &END V_HARTREE_CUBE 78 &END PRINT 79 &MGRID 80 CUTOFF 80 81 NGRIDS 4 82 &RS_GRID 83 DISTRIBUTION_TYPE DISTRIBUTED 84 &END RS_GRID 85 &END MGRID 86 &QS 87 EPS_DEFAULT 1.0E-10 88 LS_SCF ${LS} 89 &DISTRIBUTION 90 BASIC_OPTIMIZATION .FALSE. 91 BASIC_SPATIAL_OPTIMIZATION .TRUE. 92 &END DISTRIBUTION 93 &END QS 94 &LS_SCF 95 MAX_SCF 30 96 EPS_FILTER 1.0E-7 97 EPS_SCF 1.0E-7 98 MU -0.20 99 MIXING_FRACTION 0.45 100 S_PRECONDITIONER NONE 101 REPORT_ALL_SPARSITIES off 102 PERFORM_MU_SCAN off 103 PURIFICATION_METHOD TRS4 104 &END LS_SCF 105 &SCF 106 @IF ${Diag} 107 SCF_GUESS ATOMIC 108 MAX_SCF 300 109 EPS_SCF 1.0E-5 110 &MIXING 111 ALPHA 0.2 112 &END MIXING 113 @ENDIF 114 @IF ${OT} 115 SCF_GUESS ATOMIC 116 MAX_SCF 31 117 EPS_SCF 1.0E-5 118 &OT 119 MINIMIZER DIIS 120 PRECONDITIONER FULL_SINGLE_INVERSE 121 &END OT 122 &OUTER_SCF 123 MAX_SCF 50 124 EPS_SCF 1.0E-5 125 &END OUTER_SCF 126 @ENDIF 127 &PRINT 128 &RESTART ${RST} 129 BACKUP_COPIES 0 130 &EACH 131 QS_SCF 10 132 &END EACH 133 &END RESTART 134 &END PRINT 135 &END SCF 136 &XC 137 &XC_FUNCTIONAL PBE 138 &END XC_FUNCTIONAL 139 &END XC 140 &END DFT 141 &SUBSYS 142 &CELL 143 ABC 8.0 8.0 8.0 144 &END CELL 145 &COORD 146 Ar 4.0000000000 4.0000000000 4.0000000000 147 &END COORD 148 &KIND Ar 149 BASIS_SET DZVP-MOLOPT-SR-GTH 150 POTENTIAL GTH-PBE-q8 151 &END KIND 152 &END SUBSYS 153&END FORCE_EVAL 154