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