&FORCE_EVAL
  METHOD Quickstep
  &DFT
#    CHARGE -1
#    LSD
#    SURFACE_DIPOLE_CORRECTION
    BASIS_SET_FILE_NAME BASIS_MOLOPT
#    BASIS_SET_FILE_NAME BASIS_ADMM_MOLOPT
#    BASIS_SET_FILE_NAME BASIS_ADMM
    POTENTIAL_FILE_NAME GTH_POTENTIALS
    &MGRID
      CUTOFF 370
      REL_CUTOFF 70
    &END MGRID
    &SCF
      EPS_SCF 5.0E-6
      SCF_GUESS RESTART
      MAX_SCF 2000
#      ADDED_MOS 5
      &OT
        MINIMIZER CG
        PRECONDITIONER FULL_SINGLE_INVERSE
      &END
    &END SCF
#    &AUXILIARY_DENSITY_MATRIX_METHOD
#       METHOD BASIS_PROJECTION
#       ADMM_PURIFICATION_METHOD NONE
#    &END AUXILIARY_DENSITY_MATRIX_METHOD
    &XC
      &XC_FUNCTIONAL PBE
      &END XC_FUNCTIONAL
#      &XC_GRID
#        XC_DERIV SPLINE2_SMOOTH
#      &END XC_GRID
    &END XC
#    &PRINT
#      &MO
       #  FILENAME mo_energies.dat
#         OCCUPATION_NUMBERS
#         ENERGIES
#      &END
   #   &E_DENSITY_CUBE ON
   #     STRIDE 1 1 1
   #     APPEND .FALSE.
   #     FILENAME ./elec_density
   #   &END
#      &V_HARTREE_CUBE
#        STRIDE 1 1 1
#        APPEND .FALSE.
#        FILENAME ./potential
#      &END
#    &END PRINT
  &END DFT
  &SUBSYS
    &CELL
      ABC 235.779   17.890   40.000
      PERIODIC XY
    &END CELL
    &TOPOLOGY
        COORD_FILE_FORMAT XYZ
        COORD_FILE_NAME ./sandwich.xyz
        &CENTER_COORDINATES
        &END
        CONN_FILE_FORMAT OFF
    &END TOPOLOGY
    &KIND O
      BASIS_SET TZVP-MOLOPT-GTH
      POTENTIAL GTH-PBE-q6
    &END KIND
    &KIND Sn
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q4
    &END KIND
    &KIND H
      BASIS_SET DZVP-MOLOPT-GTH
      POTENTIAL GTH-PBE-q1
    &END KIND
    &KIND N
      BASIS_SET DZVP-MOLOPT-GTH
      POTENTIAL GTH-PBE-q5
    &END KIND
    &KIND C
      BASIS_SET DZVP-MOLOPT-GTH
      POTENTIAL GTH-PBE-q4
    &END KIND
    &KIND S
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q6
    &END KIND
    &KIND P
      BASIS_SET DZVP-MOLOPT-GTH
      POTENTIAL GTH-PBE-q5
    &END KIND
  &END SUBSYS
&END FORCE_EVAL
&GLOBAL
  RUN_TYPE     MD
  PROJECT      SnO2
  PRINT_LEVEL  MEDIUM
&END GLOBAL
&MOTION
  &MD
    ENSEMBLE NVT
    STEPS 10000
    TIMESTEP 0.5
    TEMPERATURE 320.0
    &THERMOSTAT
      REGION GLOBAL
      TYPE CSVR
      &CSVR
        TIMECON 100
      &END CSVR
     &END THERMOSTAT
  &END MD
    &PRINT
     &TRAJECTORY  ON
       ADD_LAST  NUMERIC
       FILENAME ./sandwich.pdb
       FORMAT  PDB
       &EACH
         MD 2
       &END EACH
     &END TRAJECTORY
   &END PRINT
&END
