File: O2.inp

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cp2k 2025.2-1
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&GLOBAL
  PRINT_LEVEL LOW
  RUN_TYPE WFN_OPT
&END GLOBAL

&FORCE_EVAL
  METHOD Quickstep
  &DFT
    LSD
    MULTIP 3
    &MGRID
      CUTOFF 300
    &END MGRID
    &QS
    &END QS
    &SCF
      EPS_SCF 1.0E-5
      SCF_GUESS ATOMIC
      &MIXING
        ALPHA 0.4
        METHOD DIRECT_P_MIXING
      &END MIXING
    &END SCF
    &XC
      &XC_FUNCTIONAL Pade
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      ABC 10.0 10.0 10.0
    &END CELL
    &COORD
      O           0.000000  0.000000  0.608000
      O           0.000000  0.000000 -0.608000
    &END COORD
    &KIND O
      BASIS_SET DZVP-GTH-PADE
      POTENTIAL GTH-PADE-q6
    &END KIND
  &END SUBSYS
&END FORCE_EVAL