Overestimate Cu lattice parameter

[Duy Le]

Dear CP2kers,

I optimized Cu lattice parameter and got about 3.66 A (PBE), which is 
overestimated by a lot. I found much smaller values, close to experimental 
value, in some other works using CP2K. Would anyone please point out  my 
beginner errors in my input. I used 10x10x10 supercell.

Many thanks.


&GLOBAL
  PROJECT Cu101010
  PRINT_LEVEL MEDIUM
  RUN_TYPE ENERGY
&END GLOBAL
&FORCE_EVAL
  METHOD QS
  &PRINT
    &FORCES
    &END FORCES
  &END PRINT
  &DFT
    BASIS_SET_FILE_NAME /path/BASIS_MOLOPT
    POTENTIAL_FILE_NAME /path/GTH_POTENTIALS
    &MGRID
      NGRIDS 8
      CUTOFF 500
    &END MGRID
    &QS
      METHOD GPW
    &END QS
    &SCF
      SCF_GUESS ATOMIC
      EPS_SCF 1.0e-5
      MAX_SCF 200
      ADDED_MOS 1000
      CHOLESKY INVERSE
      &SMEAR  ON
         METHOD FERMI_DIRAC
         ELECTRONIC_TEMPERATURE [K] 300
      &END SMEAR
      &DIAGONALIZATION
         ALGORITHM STANDARD
      &END DIAGONALIZATION
      &MIXING
         METHOD BROYDEN_MIXING
         ALPHA   0.1
         BETA    1.5
         NBROYDEN  8
      &END
    &END SCF
    &XC
      &XC_FUNCTIONAL PBE
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &SUBSYS
    @include structure.inc
    &KIND Cu
      BASIS_SET DZVP-MOLOPT-SR-GTH-q11
      POTENTIAL GTH-PBE-q11
    &END
  &END SUBSYS
&END

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