<div dir="ltr">Hi, all<div><br></div><div>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.</div><div><br></div><div>Something wrong with my input file？ What's the correct way to optimzie FCC Cu with the original space symmetry kept?</div><div><div><br></div><div>... ...</div><div><br><div> CELL| Volume [angstrom^3]:                                            46.639032<br> CELL| Vector a [angstrom]:       3.607     0.000     0.000   |a| =     3.607475<br> CELL| Vector b [angstrom]:      -0.001     3.607     0.000   |b| =     3.607475<br> CELL| Vector c [angstrom]:       0.000     0.000     3.584   |c| =     3.583792<br> CELL| Angle (b,c), alpha [degree]:                                    90.000000<br> CELL| Angle (a,c), beta  [degree]:                                     90.000000<br> CELL| Angle (a,b), gamma [degree]:                                 90.010923<br> CELL| Numerically orthorhombic:                                     NO<br> CELL| Periodicity                                                               XYZ<br></div><div>... ...</div><div><br></div><div>&GLOBAL<br>  PROJECT FCC_Cu<br>  RUN_TYPE CELL_OPT<br>  PRINT_LEVEL LOW<br>&END GLOBAL<br>&FORCE_EVAL<br>  METHOD QS<br>  STRESS_TENSOR ANALYTICAL<br>  &SUBSYS<br>    &CELL<br>      A 3.61 0.00 0.00<br>      B 0.00 3.61 0.00<br>      C 0.00 0.00 3.61<br>      PERIODIC XYZ<br>    &END CELL<br>    &COORD<br>      Cu   0.000 0.000 0.000<br>      Cu   0.000 1.805 1.805<br>      Cu   1.805 0.000 1.805<br>      Cu   1.805 1.805 0.000<br>    &END COORD<br>    &KIND Cu<br>      BASIS_SET DZVP-MOLOPT-SR-GTH<br>      POTENTIAL GTH-PBE-q11<br>    &END KIND<br>  &END SUBSYS<br>  &DFT<br>    BASIS_SET_FILE_NAME BASIS_MOLOPT<br>    POTENTIAL_FILE_NAME POTENTIAL<br>    &QS<br>      METHOD GPW<br>      EPS_DEFAULT 1.0E-10<br>    &END QS<br>    &MGRID<br>      CUTOFF 320<br>      REL_CUTOFF 30<br>    &END MGRID<br>    &SCF<br>      MAX_SCF 279<br>      &DIAGONALIZATION .TRUE.<br>        ALGORITHM STANDARD<br>      &END DIAGONALIZATION<br>      &MIXING .TRUE.<br>        ALPHA 0.5<br>        METHOD DIRECT_P_MIXING<br>      &END MIXING<br>    &END SCF<br>    &XC<br>      &XC_FUNCTIONAL PBE<br>      &END XC_FUNCTIONAL<br>    &END XC<br>  &END DFT<br>&END FORCE_EVAL<br><br>&MOTION<br>  &CELL_OPT<br>    MAX_ITER 200<br>    OPTIMIZER CG<br>    KEEP_SYMMETRY .TRUE.<br>  &END CELL_OPT<br>&END MOTION<br></div></div></div><div><br></div><div>Jibiao Li</div><div>Chongqing, China</div></div>

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