@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 PBE
#        &PBE
#           PARAMETRIZATION revPBE
#        &END PBE
      &END XC_FUNCTIONAL
      &XC_GRID
        XC_SMOOTH_RHO NN50
        XC_DERIV NN50_SMOOTH
      &END XC_GRID

      &VDW_POTENTIAL

        POTENTIAL_TYPE PAIR_POTENTIAL
        &PAIR_POTENTIAL
          TYPE DFTD3
          CALCULATE_C9_TERM .TRUE.
          REFERENCE_C9_TERM .FALSE.

#          ATOM_COORDINATION_NUMBERS 3 1 200
#          KIND_COORDINATION_NUMBERS 12 1
#          KIND_COORDINATION_NUMBERS 4 2
#          KIND_COORDINATION_NUMBERS 4 3

          LONG_RANGE_CORRECTION  .FALSE.
          PARAMETER_FILE_NAME ${LIBRARY_PATH}/dftd3.dat
          VERBOSE_OUTPUT .TRUE.
          REFERENCE_FUNCTIONAL PBE
          R_CUTOFF [angstrom] 12.
          EPS_CN 1.0E-6
        &END PAIR_POTENTIAL
      &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 =scratch/${SYSTEM}-vHartree.cube
        STRIDE    1 1 1
      &END V_HARTREE_CUBE
      &E_DENSITY_CUBE
        FILENAME =scratch/${SYSTEM}-n_elc.cube
        STRIDE    1 1 1
      &END E_DENSITY_CUBE
#      &TOT_DENSITY_CUBE
#        FILENAME =scratch/${SYSTEM}-n_tot.cube
#        STRIDE    1 1 1
#      &END TOT_DENSITY_CUBE
      &EFIELD_CUBE
        FILENAME =scratch/${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    29.56507583333333333326  0.00000                  0.00000
 B   -14.78253791666666666663 25.60410673648004891132   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 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..242
    &END FIXED_ATOMS

@if 0
    &FIXED_ATOMS
      COMPONENTS_TO_FIX Z
      LIST  662
    &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
  RESTART_CONSTRAINT F
&END EXT_RESTART
@ENDIF