&GLOBAL
  RUN_TYPE     ENERGY
  PROJECT      ALL_ELEC
  PRINT_LEVEL  MEDIUM
&END GLOBAL

&FORCE_EVAL
  METHOD Quickstep
  &DFT
    BASIS_SET_FILE_NAME /home/physchem/cp2k/data/BASIS_def2_QZVP_RI_ALL
    POTENTIAL_FILE_NAME /home/physchem/cp2k/data/GTH_POTENTIALS

    &MGRID
      CUTOFF 300
      REL_CUTOFF 40
    &END MGRID

    &QS
      METHOD GAPW
      EPS_PGF_ORB 1.0E-15
      !EPS_FILTER_MATRIX  1.0E-001
    &END QS

    &POISSON
      PERIODIC NONE
      PSOLVER MT
    &END

    &SCF
      SCF_GUESS  ATOMIC
      EPS_SCF 5.0E-5
      MAX_SCF 800 
      !CHOLESKY INVERSE

      &OT
        PRECONDITIONER FULL_KINETIC          
        MINIMIZER CG
      &END

      &OUTER_SCF
        EPS_SCF 5.0E-5
        MAX_SCF 50
      &END

      !&PRINT
      !  &RESTART
      !    &EACH
      !        QS_SCF 20
      !    &END
      !    ADD_LAST NUMERIC
      !  &END
      !&END
    &END SCF

    &XC
      &XC_FUNCTIONAL PBE
        &PBE
          SCALE_X 0.7500000
          SCALE_C 1.0000000
        &END
        &PBE_HOLE_T_C_LR
          CUTOFF_RADIUS 2.5
          SCALE_X 0.25
        &END
      &END XC_FUNCTIONAL

      &WF_CORRELATION
        METHOD RI_RPA_GPW
        ERI_METHOD OS
        &RI_RPA
 
          !RPA_NUM_QUAD_POINTS 100
          !SIZE_FREQ_INTEG_GROUP 1
          GW
          &RI_G0W0
           CORR_OCC   10
           CORR_VIRT  10
           !ANALYTIC_CONTINUATION PADE
           !CROSSING_SEARCH NEWTON
           RI_SIGMA_X
           FERMI_LEVEL_OFFSET   2.00000000E-001
           !OMEGA_MAX_FIT  7.34996000E-001
          &END RI_G0W0
        &END RI_RPA
        NUMBER_PROC 1
      &END
    &END XC

    &PRINT
      &MO_CUBES                   
        NHOMO 1                  
        NLUMO 1              
      &END MO_CUBES
    &END PRINT

  &END DFT

  &SUBSYS
    &CELL
        ABC  25 15 15
        ALPHA_BETA_GAMMA 90 90 90
        PERIODIC NONE
    &END CELL
    &TOPOLOGY                   
      COORD_FILE_FORMAT xyz
      COORD_FILE_NAME   2s-1met.xyz
      CONNECTIVITY OFF
      &CENTER_COORDINATES
      &END
    &END
    &KIND H
      BASIS_SET        def2-QZVP
      RI_AUX_BASIS_SET RI-5Z
      POTENTIAL        GTH-PBE-q1
    &END KIND
    &KIND C
      BASIS_SET        def2-QZVP
      RI_AUX_BASIS_SET RI-5Z
      POTENTIAL       GTH-PBE-q4
    &END KIND
    &KIND S
      BASIS_SET        def2-QZVP
      RI_AUX_BASIS_SET RI-5Z
      POTENTIAL        GTH-PBE-q6
    &END KIND
  &END SUBSYS
&END FORCE_EVAL