[CP2K-user] [CP2K:18962] Symmetry broken during Cell optimization of FCC copper

[Jibiao Li]

Hi, all

I tried to test cp2k by optimizing FCC Cu with the setting "KEEP_SYMMETRY
.TRUE.", but KEEP_SYMMETRY does not work at all. You see the lattice
constants during the optimization, the calculation breaks the initial
symmetry.

Something wrong with my input file？ What's the correct way to optimzie FCC
Cu with the original space symmetry kept?

... ...

 CELL| Volume [angstrom^3]:
 46.639032
 CELL| Vector a [angstrom]:       3.607     0.000     0.000   |a| =
3.607475
 CELL| Vector b [angstrom]:      -0.001     3.607     0.000   |b| =
3.607475
 CELL| Vector c [angstrom]:       0.000     0.000     3.584   |c| =
3.583792
 CELL| Angle (b,c), alpha [degree]:
 90.000000
 CELL| Angle (a,c), beta  [degree]:
 90.000000
 CELL| Angle (a,b), gamma [degree]:
 90.010923
 CELL| Numerically orthorhombic:                                     NO
 CELL| Periodicity
     XYZ
... ...

&GLOBAL
  PROJECT FCC_Cu
  RUN_TYPE CELL_OPT
  PRINT_LEVEL LOW
&END GLOBAL
&FORCE_EVAL
  METHOD QS
  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
      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
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q11
    &END KIND
  &END SUBSYS
  &DFT
    BASIS_SET_FILE_NAME BASIS_MOLOPT
    POTENTIAL_FILE_NAME POTENTIAL
    &QS
      METHOD GPW
      EPS_DEFAULT 1.0E-10
    &END QS
    &MGRID
      CUTOFF 320
      REL_CUTOFF 30
    &END MGRID
    &SCF
      MAX_SCF 279
      &DIAGONALIZATION .TRUE.
        ALGORITHM STANDARD
      &END DIAGONALIZATION
      &MIXING .TRUE.
        ALPHA 0.5
        METHOD DIRECT_P_MIXING
      &END MIXING
    &END SCF
    &XC
      &XC_FUNCTIONAL PBE
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
&END FORCE_EVAL

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

Jibiao Li
Chongqing, China

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