RI_RPA_H2O.inp 1.6 KB
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&GLOBAL
  PROJECT  RI_RPA_H2O
  PRINT_LEVEL MEDIUM
  RUN_TYPE ENERGY
  &TIMINGS
     THRESHOLD 0.01
  &END
&END GLOBAL
&FORCE_EVAL
  METHOD Quickstep
  &DFT
    BASIS_SET_FILE_NAME  ../../data/HFX_BASIS
    POTENTIAL_FILE_NAME  ../../data/GTH_POTENTIALS
    &MGRID
      CUTOFF  100
      REL_CUTOFF  20
    &END MGRID
    &POISSON
      PERIODIC NONE
      POISSON_SOLVER WAVELET
    &END POISSON
    &QS
      METHOD GPW
      EPS_DEFAULT 1.0E-15
      EPS_PGF_ORB 1.0E-30
    &END QS
    &SCF
      SCF_GUESS ATOMIC
      EPS_SCF 1.0E-7
      MAX_SCF 100
      &PRINT
        &RESTART OFF
        &END
      &END
    &END SCF
    &XC
      &XC_FUNCTIONAL PBE
      &END XC_FUNCTIONAL
      &WF_CORRELATION
        METHOD  RI_RPA_GPW
        &WFC_GPW
          CUTOFF  100
          REL_CUTOFF 20
        &END
        &RI_RPA
          RPA_NUM_QUAD_POINTS 40
          &HF
            FRACTION 1.0000000
            &SCREENING
              EPS_SCHWARZ 1.0E-8
              SCREEN_ON_INITIAL_P FALSE
            &END SCREENING
          &END HF
        &END RI_RPA
        MEMORY  200.
        NUMBER_PROC  1
      &END
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      ABC [angstrom]  8.000   8.000  8.000
      PERIODIC NONE
    &END CELL
    &KIND H
      BASIS_SET  DZVP-GTH
      RI_AUX_BASIS_SET  RI_DZVP-GTH
      POTENTIAL  GTH-PBE-q1
    &END KIND
    &KIND O
      BASIS_SET  DZVP-GTH
      RI_AUX_BASIS_SET  RI_DZVP-GTH
      POTENTIAL  GTH-PBE-q6
    &END KIND
    &TOPOLOGY
      COORD_FILE_NAME  H2O_gas.xyz
      COORD_FILE_FORMAT xyz
      &CENTER_COORDINATES
      &END
    &END TOPOLOGY
  &END SUBSYS
&END FORCE_EVAL