@SET RESTART      1

@SET SYSTEM       run-hBN_Ir111-12-on-11-origin_stacking_none
#@SET LIBRARY_PATH /home/pci/aseitson/usr/cp2k/lib
@SET LIBRARY_PATH /users/seitson/usr/code/cp2k/lib

&GLOBAL
  PROJECT ${SYSTEM}
  PRINT_LEVEL  LOW
#  PRINT_LEVEL  MEDIUM
  RUN_TYPE GEO_OPT
#  RUN_TYPE ENERGY_FORCE
  FLUSH_SHOULD_FLUSH T
#  WALLTIME 1500
  WALLTIME 84000
&END GLOBAL

&FORCE_EVAL
  METHOD QS
#  STRESS_TENSOR ANALYTICAL

  &PRINT
#    &STRESS_TENSOR
#      &EACH
#        GEO_OPT 1
#      &END EACH
#    &END STRESS_TENSOR
    &FORCES ON
      FILENAME =${SYSTEM}-1.forces
      &EACH
        GEO_OPT 1
      &END EACH
    &END FORCES
    &DISTRIBUTION
      FILENAME =${SYSTEM}-1.distributions
    &END DISTRIBUTION
  &END PRINT

  &DFT
    BASIS_SET_FILE_NAME  ${LIBRARY_PATH}/BASIS_MOLOPT
    POTENTIAL_FILE_NAME  ${LIBRARY_PATH}/GTH_POTENTIALS
#    POTENTIAL_FILE_NAME  ../../GTH_POTENTIALS+PP
    RESTART_FILE_NAME  scratch/${SYSTEM}-RESTART.wfn
    &MGRID
      CUTOFF     700
      NGRIDS       5
      REL_CUTOFF  70
    &END MGRID
    &QS
      METHOD GPW
      EXTRAPOLATION  PS
      EXTRAPOLATION_ORDER  4
      MAP_CONSISTENT
    &END QS
    &SCF
      SCF_GUESS  RESTART
      EPS_SCF 3.0E-10
      MAX_SCF 500

      ADDED_MOS 1500
      CHOLESKY INVERSE
      &SMEAR  ON
        METHOD FERMI_DIRAC
        ELECTRONIC_TEMPERATURE [K] 300
      &END SMEAR
      &DIAGONALIZATION
         ALGORITHM STANDARD
         EPS_ADAPT 0.01
      &END DIAGONALIZATION
      &MIXING
          METHOD BROYDEN_MIXING
          ALPHA   0.2
          BETA    1.5
          NBROYDEN  8
      &END MIXING

#      MAX_SCF 20
#      &OUTER_SCF
#        EPS_SCF 1.0E-6
#        MAX_SCF 1000
#      &END OUTER_SCF
#      &OT ON
#        MINIMIZER DIIS
#      &END OT

      &PRINT
        &RESTART
          &EACH
            QS_SCF 50
          &END EACH
          ADD_LAST NUMERIC
          FILENAME =./scratch/${SYSTEM}-RESTART.wfn
        &END RESTART
      &END PRINT

    &END SCF

    &XC
      &XC_FUNCTIONAL
        &LIBXC
          FUNCTIONAL XC_GGA_X_RPW86
        &END LIBXC
        &VWN
        &END VWN
      &END XC_FUNCTIONAL

      &XC_GRID
        XC_SMOOTH_RHO NN50
        XC_DERIV NN50_SMOOTH
      &END XC_GRID

      &vdW_POTENTIAL
         DISPERSION_FUNCTIONAL NON_LOCAL
         &NON_LOCAL
           TYPE LMKLL
           VERBOSE_OUTPUT
           KERNEL_FILE_NAME ${LIBRARY_PATH}/vdW_kernel_table.dat
#           CUTOFF  100
         &END NON_LOCAL
      &END vdW_POTENTIAL
    &END XC

@if 0
#    &LOCALIZE
#      METHOD JACOBI
#      EPS_LOCALIZATION 1.0E-4
#      OUT_ITER_EACH 10
#      MAX_ITER 6000
###      ENERGY_RANGE -10.0 +1.9 
#    &END LOCALIZE
@endif

    &PRINT
#      &LOCALIZATION
#        &WANNIER_CENTERS
#          IONS+CENTERS
#        &END WANNIER_CENTERS
#        &WANNIER_SPREADS
#        &END WANNIER_SPREADS
#      &END LOCALIZATION

@if 0
      &MO
        &EACH
          QS_SCF 0
        &END EACH
        ADD_LAST NUMERIC
        EIGENVALUES
        OCCUPATION_NUMBERS
      &END MO
      &MULLIKEN
        &EACH
          QS_SCF 0
        &END EACH
        ADD_LAST NUMERIC
      &END MULLIKEN
@endif

@if 0
      &PDOS
        COMPONENTS
        FILENAME ${SYSTEM}.pdos
        &LDOS
          COMPONENTS
          LIST  433..576
        &END LDOS
      &END PDOS
@endif

@if 0
      &V_HARTREE_CUBE
        FILENAME =${SYSTEM}-vHartree.cube
        STRIDE    1 1 1
      &END V_HARTREE_CUBE
      &E_DENSITY_CUBE
        FILENAME =${SYSTEM}-n_elc.cube
        STRIDE    1 1 1
      &END E_DENSITY_CUBE
      &TOT_DENSITY_CUBE
        FILENAME =${SYSTEM}-n_tot.cube
        STRIDE    1 1 1
      &END TOT_DENSITY_CUBE
      &EFIELD_CUBE
        FILENAME =${SYSTEM}-Efield.cube
        STRIDE    1 1 1
      &END EFIELD_CUBE
@endif

@if 0
      &STM
#        BIAS -3.0 -2.5 -2.0 -1.5 -1.0 -0.5 0.5 1.0 1.5 2.0 2.5 3.0
        BIAS -0.20 -0.10 -0.05 0.05 0.10 0.20
        STRIDE    1 1 1
      &END STM
@endif

    &END PRINT
@endif

  &END DFT

  &SUBSYS
    &CELL
 A    29.86819043731976743070  0.00000                  0.00000
 B   -14.93409521865988371535 25.86661168379036071685   0.00000
 C     0.00000      0.00000     40.0
    &END CELL

    &TOPOLOGY
      COORD_FILE_NAME crd.xyz
      COORDINATE XYZ
      CONNECTIVITY OFF
    &END TOPOLOGY

    &KIND H
      BASIS_SET TZVP-MOLOPT-GTH
      POTENTIAL GTH-PBE-q1
    &END KIND
    &KIND B
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q3
    &END KIND
    &KIND C
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q4
    &END KIND
    &KIND N
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q5
    &END KIND
    &KIND O
      BASIS_SET TZVP-MOLOPT-GTH
      POTENTIAL GTH-PBE-q6
    &END KIND
    &KIND F
      BASIS_SET TZVP-MOLOPT-GTH
      POTENTIAL GTH-PBE-q7
    &END KIND
    &KIND Ir
      BASIS_SET DZVP-MOLOPT-SR-GTH-q17
      POTENTIAL GTH-PBE-q17
    &END KIND
#    &KIND Rh_s
#      BASIS_SET DZVP-MOLOPT-SR-GTH-q9
#      POTENTIAL GTH-PBE-q9
#      ELEMENT   Rh
#    &END KIND
#    &KIND Rh0
#      BASIS_SET NONE
#      POTENTIAL GTH-PBE-q00
#      BASIS_SET DZVP-MOLOPT-SR-GTH-q9
#      POTENTIAL GTH-PBE-q9
#      ELEMENT Rh
#    &END KIND

  &END SUBSYS
&END FORCE_EVAL

&MOTION
  &GEO_OPT
    TYPE MINIMIZATION
    OPTIMIZER BFGS
    MAX_ITER 10000
    MAX_FORCE 1.0E-6
    RMS_FORCE 1.0E-6
#@if ${RESTART}
@if 0
    &BFGS
      RESTART_HESSIAN
      RESTART_FILE_NAME scratch/${SYSTEM}-BFGS.Hessian
    &END BFGS
@endif
  &END GEO_OPT

  &CONSTRAINT
    &FIXED_ATOMS
      COMPONENTS_TO_FIX XYZ
LIST      001 002 003 004 005 006 007 008 009
LIST  010 011 012 013 014 015 016 017 018 019
LIST  020 021 022 023 024 025 026 027 028 029
LIST  030 031 032 033 034 035 036 037 038 039
LIST  040 041 042 043 044 045 046 047 048 049
LIST  050 051 052 053 054 055 056 057 058 059
LIST  060 061 062 063 064 065 066 067 068 069
LIST  070 071 072 073 074 075 076 077 078 079
LIST  080 081 082 083 084 085 086 087 088 089
LIST  090 091 092 093 094 095 096 097 098 099
LIST  100 101 102 103 104 105 106 107 108 109
LIST  110 111 112 113 114 115 116 117 118 119
LIST  120 121 122 123 124 125 126 127 128 129
LIST  130 131 132 133 134 135 136 137 138 139
LIST  140 141 142 143 144 145 146 147 148 149
LIST  150 151 152 153 154 155 156 157 158 159
LIST  160 161 162 163 164 165 166 167 168 169
LIST  170 171 172 173 174 175 176 177 178 179
LIST  180 181 182 183 184 185 186 187 188 189
LIST  190 191 192 193 194 195 196 197 198 199
LIST  200 201 202 203 204 205 206 207 208 209
LIST  210 211 212 213 214 215 216 217 218 219
LIST  220 221 222 223 224 225 226 227 228 229
LIST  230 231 232 233 234 235 236 237 238 239
LIST  240 241 242
    &END FIXED_ATOMS

@if 0
    &FIXED_ATOMS
      COMPONENTS_TO_FIX XY
      LIST 175 186
    &END FIXED_ATOMS
@endif

  &END CONSTRAINT

  &PRINT
    &TRAJECTORY  SILENT
      FILENAME =${SYSTEM}-1.xyz
      &EACH
        GEO_OPT 1
      &END EACH
    &END TRAJECTORY
    &FORCES  SILENT
      FILENAME =${SYSTEM}-1.force
      &EACH
        GEO_OPT 1
      &END EACH
    &END FORCES
  &END PRINT

&END MOTION

@IF ${RESTART} == 1
&EXT_RESTART
  RESTART_FILE_NAME ${SYSTEM}-1.restart
  RESTART_COUNTERS   T
  RESTART_POS        T
&END EXT_RESTART
@ENDIF