CP2K

32 H2O water molecules

cp2k keywords

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&GLOBAL
  PRINT_LEVEL MEDIUM
  PROJECT cuttoff-test
  RUN_TYPE ENERGY_FORCE
&END GLOBAL
  
&FORCE_EVAL
  METHOD Quickstep
  &DFT
    BASIS_SET_FILE_NAME BASIS_MOLOPT
    POTENTIAL_FILE_NAME GTH_POTENTIALS
    WFN_RESTART_FILE_NAME ../cuttoff-test-RESTART.wfn
    CHARGE 0
    MULTIPLICITY 1

WFN_RESTART_FILE_NAME #读取波函数文件，需要同时在DFT/&SCF中开启SCF_GUESS RESTART
CHARGE #体系整体电荷
MULTIPLICITY #体系的整体自旋多重度，2n+1

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&MGRID
  NGRIDS 4
  CUTOFF LT_cutoff
  REL_CUTOFF LT_rel_cutoff
&END
&QS
  EPS_DEFAULT 1.0E-12
  METHOD GPW
&END
 
&SCF
  SCF_GUESS RESTART
  EPS_SCF 5.e-7
  MAX_SCF 15
  &OT
    PRECONDITIONER FULL_ALL
    MINIMIZER DIIS
  &END OT
  &OUTER_SCF
    EPS_SCF 5.0E-7
    MAX_SCF 1
  &END OUTER_SCF
&END SCF

OT #OT算法
PRECONDITIONER #
MINIMIZER #
OUTER_SCF #
EPS_SCF #
MAX_SCF #

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    &XC
      &XC_FUNCTIONAL PBE
      &END XC_FUNCTIONAL
      &XC_GRID
        ! defaults
        XC_SMOOTH_RHO NONE
        XC_DERIV PW
      &END XC_GRID
    &END XC
 
  &END DFT
  &SUBSYS
    &CELL
      ABC 9.8528 9.8528 9.8528
      PERIODIC XYZ
    &END CELL
 
    &KIND H
      BASIS_SET DZVP-MOLOPT-SR-GTH-q1
      POTENTIAL GTH-PBE-q1
    &END
 
    &KIND O
      BASIS_SET DZVP-MOLOPT-SR-GTH-q6
      POTENTIAL GTH-PBE-q6
    &END KIND
 
    &TOPOLOGY
      COORDINATE XYZ
      COORD_FILE_NAME ../structure.xyz
      CONNECTIVITY OFF
    &END TOPOLOGY
  &END SUBSYS
 
  &PRINT
    &FORCES
    &END
  &END
&END FORCE_EVAL