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