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