&GLOBAL
  PRINT_LEVEL MEDIUM
  PROJECT graph_b111_gapw_pade_gop
  RUN_TYPE GEO_OPT
&END GLOBAL

&MOTION
  &GEO_OPT
    MAX_ITER 1
    OPTIMIZER BFGS
    TYPE MINIMIZATION
  &END GEO_OPT
  &PRINT
    &RESTART
      ADD_LAST NUMERIC
      &EACH
        GEO_OPT 1
      &END EACH
    &END RESTART
    &RESTART_HISTORY OFF
    &END RESTART_HISTORY
    &TRAJECTORY
      ADD_LAST NUMERIC
      &EACH
        GEO_OPT 1
      &END EACH
    &END TRAJECTORY
  &END PRINT
&END MOTION

&FORCE_EVAL
  METHOD Quickstep
  STRESS_TENSOR ANALYTICAL
  &DFT
    BASIS_SET_FILE_NAME BASIS_MOLOPT
    POTENTIAL_FILE_NAME GTH_POTENTIALS
    RESTART_FILE_NAME graph_b111_gapw_pade_gop-RESTART.wfn
    &MGRID
      CUTOFF 80
    &END MGRID
    &QS
      EPS_DEFAULT 1.0E-6
      EXTRAPOLATION ASPC
      EXTRAPOLATION_ORDER 5
      METHOD GAPW
    &END QS
    &SCF
      EPS_SCF 1.0E-2
      MAX_SCF 10
      SCF_GUESS ATOMIC
      &OT
        ENERGY_GAP 0.01
        MINIMIZER CG
        PRECONDITIONER FULL_ALL
      &END OT
      &OUTER_SCF
        EPS_SCF 1.0E-2
        MAX_SCF 2
      &END OUTER_SCF
    &END SCF
    &XC
      &XC_FUNCTIONAL PADE
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &PRINT
    &FORCES ON
      !      FILENAME =graph_b111_gapw_pade.forces
      ADD_LAST NUMERIC
      &EACH
        QS_SCF 0
      &END EACH
    &END FORCES
    &STRESS_TENSOR
      COMPONENTS
      &EACH
        GEO_OPT 1
      &END EACH
      !      FILENAME =graph_b111_gapw_pade.stress
    &END STRESS_TENSOR
  &END PRINT
  &SUBSYS
    &CELL
      A 1.22800000 -2.12695839 0.00000000
      B 1.22800000 2.12695839 0.00000000
      C 0.00000000 0.00000000 6.69600000
      CANONICALIZE T
    &END CELL
    &COORD
      C    0.00000000  0.00000000  1.67400000
      C    0.00000000  0.00000000  5.02200000
      C    1.22800000  0.70898613  1.67400000
      C    1.22800000 -0.70898613  5.02200000
    &END COORD
    &KIND C
      BASIS_SET DZVP-MOLOPT-SR-GTH
      !BASIS_SET SZV-GTH
      POTENTIAL GTH-PADE-q4
    &END KIND
  &END SUBSYS
&END FORCE_EVAL
