#CPQA DEPENDS cell-1.inp

&FORCE_EVAL
  METHOD Quickstep
  &DFT
    BASIS_SET_FILE_NAME GTH_BASIS_SETS
    POTENTIAL_FILE_NAME GTH_POTENTIALS
    &MGRID
      CUTOFF 100
    &END MGRID
    &QS
    &END QS
    &SCF
       SCF_GUESS RESTART
    &END SCF
    &XC
      &XC_FUNCTIONAL Pade
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      ABC 6.0 6.0 6.0
      &CELL_REF
        ABC 6.0 6.0 6.0
      &END CELL_REF
    &END CELL
    &COORD
    Ar   0.000000  0.000000  0.000000
    &END COORD
    &KIND Ar
      BASIS_SET SZV-GTH
      POTENTIAL GTH-PADE-q8
    &END KIND
  &END SUBSYS
  STRESS_TENSOR ANALYTICAL
&END FORCE_EVAL
&GLOBAL
  PROJECT     CELL_DEBUG
  RUN_TYPE    CELL_OPT
  PRINT_LEVEL MEDIUM
&END GLOBAL
&MOTION
  &CELL_OPT
    TYPE GEO_OPT
    OPTIMIZER CG
    MAX_ITER 4
    EXTERNAL_PRESSURE [bar] 1.0
    MAX_DR 0.02
    RMS_DR 0.01
    MAX_FORCE 0.002
    RMS_FORCE 0.001
    KEEP_ANGLES
    &CG
      &LINE_SEARCH
        TYPE 2PNT
        &2PNT
        &END
      &END
    &END
  &END
  &GEO_OPT
    MAX_ITER 300
    MINIMIZER BFGS
  &END
&END
&EXT_RESTART
   RESTART_FILE_NAME CELL_DEBUG-1.restart
   RESTART_DEFAULT  T
&END EXT_RESTART

