#CPQA DEPENDS si8_pulay.inp
&GLOBAL
  FLUSH_SHOULD_FLUSH
  PRINT_LEVEL MEDIUM
  PROJECT si8_pulay
  RUN_TYPE MD
&END GLOBAL

&MOTION
  &MD
    ENSEMBLE NVE
    STEPS 2
    TEMPERATURE 300.0
    TIMESTEP 0.5
  &END MD
&END MOTION

&FORCE_EVAL
  METHOD QS
  &DFT
    BASIS_SET_FILE_NAME GTH_BASIS_SETS
    POTENTIAL_FILE_NAME GTH_POTENTIALS
    RESTART_FILE_NAME si8_pulay-RESTART.wfn
    &MGRID
      CUTOFF 40
      NGRIDS 5
    &END MGRID
    &QS
      EXTRAPOLATION ASPC
      METHOD GPW
    &END QS
    &SCF
      ADDED_MOS 20 20
      CHOLESKY INVERSE
      EPS_DIIS 1.0e-7
      EPS_SCF 1.0e-7
      IGNORE_CONVERGENCE_FAILURE
      MAX_SCF 60
      &MIXING
        ALPHA 0.4
        BETA 1.0
        METHOD PULAY_MIXING
        NPULAY 8
        PULAY_ALPHA 0.0
      &END MIXING
      &OUTER_SCF OFF
        EPS_SCF 1.0E-6
        MAX_SCF 1
      &END OUTER_SCF
      &SMEAR
        METHOD GAUSSIAN
        SIGMA [eV] 0.1
      &END SMEAR
    &END SCF
    &XC
      &XC_FUNCTIONAL PBE
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &PRINT
    &FORCES ON
    &END FORCES
  &END PRINT
  &SUBSYS
    &CELL
      ABC 5.42858871335 5.42858871335 5.42858871335
    &END CELL
    &KIND Si
      BASIS_SET DZVP-GTH
      POTENTIAL GTH-PBE-q4
    &END KIND
    &TOPOLOGY
      CONNECTIVITY OFF
      COORDINATE XYZ
      COORD_FILE_NAME ../sample_xyz/SI_8.xyz
    &END TOPOLOGY
  &END SUBSYS
&END FORCE_EVAL
