<div dir="ltr">Hi all,<div><br></div><div>I got a terrible lattice constant (2.71) that is in significant disagreement with the experimental value (3.61). Something wrong with my input file ?</div><div>  <div>*******************************************************************************<br> ***                    GEOMETRY OPTIMIZATION COMPLETED                      ***<br> *******************************************************************************<br><br>                    Reevaluating energy at the minimum<br><br> CELL| Volume [angstrom^3]:                                            19.962031<br> CELL| Vector a [angstrom]:       2.713     0.000     0.000   |a| =     2.712699<br> CELL| Vector b [angstrom]:       0.000     2.713     0.000   |b| =     2.712699<br> CELL| Vector c [angstrom]:       0.000     0.000     2.713   |c| =     2.712699<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]:                                    90.000000<br> CELL| Requested initial symmetry:                                         CUBIC<br> CELL| Numerically orthorhombic:                                             YES<br> CELL| Periodicity                                                           XYZ<br><div><br></div><div><br></div><div>&GLOBAL<br>  PROJECT FCC_Copper<br>  RUN_TYPE CELL_OPT<br>  PRINT_LEVEL LOW<br>&END GLOBAL<br><br>&FORCE_EVAL<br>  METHOD SIRIUS<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>      SYMMETRY CUBIC<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>  &PW_DFT<br>    &CONTROL<br>       VERBOSITY 2<br>    &END CONTROL<br>    &PARAMETERS<br>       ELECTRONIC_STRUCTURE_METHOD  pseudopotential<br>       GK_CUTOFF 5.0<br>       PW_CUTOFF 20.00<br>       NUM_DFT_ITER 399<br>       NGRIDK 10 10 10<br>    &END PARAMETERS<br>    &ITERATIVE_SOLVER<br>       ENERGY_TOLERANCE 1e-5<br>       NUM_STEPS 20<br>       SUBSPACE_SIZE 4<br>    &END ITERATIVE_SOLVER<br>    &MIXER<br>       BETA 0.3<br>       TYPE BROYDEN2<br>    &END MIXER<br>  &END PW_DFT<br>  &DFT<br>    &XC<br>      &XC_FUNCTIONAL<br>        &GGA_X_PBE<br>        &END GGA_X_PBE<br>        &GGA_C_PBE<br>        &END GGA_C_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 BFGS<br>    KEEP_SYMMETRY .TRUE.<br>  &END CELL_OPT<br>&END MOTION<br></div></div></div><div><br></div><div>Best Regards</div><div><br></div><div>Jibiao Li</div></div>

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