&GLOBAL
  PRINT_LEVEL LOW
  PROJECT H2_new_Pulay_mixing
  RUN_TYPE ENERGY
&END GLOBAL

&FORCE_EVAL
  METHOD Quickstep
  &DFT
    BASIS_SET_FILE_NAME BASIS_SET
    LSD
    POTENTIAL_FILE_NAME POTENTIAL
    &MGRID
      CUTOFF 100
      REL_CUTOFF 40
    &END MGRID
    &QS
      EPS_DEFAULT 1.0E-10
    &END QS
    &SCF
      ADDED_MOS 5
      CHOLESKY INVERSE
      EPS_SCF 1.0E-9
      MAX_SCF 100
      &DIAGONALIZATION
        ALGORITHM STANDARD
      &END DIAGONALIZATION
      &MIXING
        ALPHA 0.1
        METHOD NEW_PULAY_MIXING
        NBROYDEN 8
        QK 1
        QKAPPA 0.25
        QM 0.75
      &END MIXING
      &SMEAR ON
        ELECTRONIC_TEMPERATURE [K] 300
        METHOD FERMI_DIRAC
      &END SMEAR
    &END SCF
    &XC
      &XC_FUNCTIONAL PADE
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      ABC 8.0 9.0 10.0
    &END CELL
    &COORD
      H  3.60  4.50  5.00
      H  4.40  4.50  5.00
    &END COORD
    &KIND H
      BASIS_SET DZV-GTH-PADE
      POTENTIAL GTH-PADE-q1
    &END KIND
  &END SUBSYS
&END FORCE_EVAL
