[CP2K-user] [CP2K:19051] Unit conversion for PW_CUTOFF

[Jibiao Li]

Hi all,



According to the manual, units for PW_CUTOFF and GK_CUTOFF are [a.u.^-1]. I
am still puzzled by the question of how I should convert a cutoff energy of
80 Ry to that can be accepted by PW_CUTOFF in CP2K.



I discussed it with Dr. Jürg Hutter, but no definite answer was received.
Could anyone provide a clear answer?


Regards

Jibiao Li

&GLOBAL
  PROJECT FCC_Copper
  RUN_TYPE CELL_OPT
  PRINT_LEVEL LOW
&END GLOBAL

&FORCE_EVAL
  METHOD SIRIUS
  STRESS_TENSOR ANALYTICAL
  &SUBSYS
    &CELL
      A 3.61 0.00 0.00
      B 0.00 3.61 0.00
      C 0.00 0.00 3.61
      SYMMETRY CUBIC
      PERIODIC XYZ
    &END CELL
    &COORD
      Cu   0.000 0.000 0.000
      Cu   0.000 1.805 1.805
      Cu   1.805 0.000 1.805
      Cu   1.805 1.805 0.000
    &END COORD
    &KIND Cu
       POTENTIAL GTH-PBE-q11
    &END KIND
  &END SUBSYS
  &PW_DFT
    &CONTROL
       VERBOSITY 2
    &END CONTROL
    &PARAMETERS
       ELECTRONIC_STRUCTURE_METHOD  pseudopotential
       GK_CUTOFF ???
       PW_CUTOFF ???
       NUM_DFT_ITER 399
       NGRIDK 10 10 10
    &END PARAMETERS
    &ITERATIVE_SOLVER
       ENERGY_TOLERANCE 1e-5
       NUM_STEPS 20
       SUBSPACE_SIZE 4
    &END ITERATIVE_SOLVER
    &MIXER
       BETA 0.3
       TYPE BROYDEN2
    &END MIXER
  &END PW_DFT
  &DFT
    &XC
      &XC_FUNCTIONAL
        &GGA_X_PBE
        &END GGA_X_PBE
        &GGA_C_PBE
        &END GGA_C_PBE
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
&END FORCE_EVAL

&MOTION
  &CELL_OPT
    MAX_ITER 200
    OPTIMIZER BFGS
    KEEP_SYMMETRY .TRUE.
  &END CELL_OPT
&END MOTION

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