[CP2K-user] Bond breaking during the optimisation

[Nikhil Maroli]

The bonds are breaking during the optimization, Initially, i have tried to 
optimize the structure with gaussian but it started to break bonds even at 
correct distances. Anyone can give any suggestion to avoid bond breaking in 
CP2K and to achieve optimized structure.
Inputs are given below for your information.
&GLOBAL
 PROJECT job2
 RUN_TYPE GEO_OPT
&END GLOBAL

&FORCE_EVAL

 METHOD QS
 &DFT
# Please copy the GTH_BASIS_SETS and POTENTIAL files
# which may have been in cp2k-x.x.x/data or cp2k-x.x.x/tests/QS directory
# to the CP2K executable directory if you use these default files.
   CHARGE 0
   MULTIPLICITY 2
  BASIS_SET_FILE_NAME  GTH_BASIS_SETS
  POTENTIAL_FILE_NAME  POTENTIAL
  &MGRID
   NGRIDS 4
   CUTOFF 30
  &END MGRID
  &XC
   &XC_FUNCTIONAL PBE
   &END XC_FUNCTIONAL
  &END XC
 &END DFT
 &SUBSYS
  &COORD
    Pb         1.94602       -2.12632        1.25157
    Br         3.01219       -0.06256        2.35356
    Pb         2.21556        2.03217        1.09683
    Br        -0.12169        3.23840        1.92449
    Pb        -2.34714        2.39328        0.99984
    Br        -3.57990        0.20869        1.95980
    Pb        -2.65498       -2.14276        1.00547
    Br        -0.34094       -3.29325        1.98965
    Pb         2.06448       -1.33415       -1.21263
    Pb         2.13521        1.12177       -1.15878
    Br         0.06365        1.19694       -0.08612
    Pb        -1.79865        1.47428       -1.68114
    Br        -0.57583       -0.01056       -3.59712
    Pb        -1.98293       -1.29020       -1.66395
    Br         0.01062       -1.18331       -0.10788
    Br        -3.82309       -3.16020       -1.27765
    Br         3.19291       -3.45179       -0.50642
    Br        -3.41601        3.49721       -1.28741
    Cs        -0.28609        0.02294        3.08499
  &END COORD

   &KIND Br
    BASIS_SET DZVP-GTH
    POTENTIAL GTH-PBE-q7
   &END KIND

   &KIND Cs
    BASIS_SET DZVP-GTH
    POTENTIAL # type pseudopotential functional name !
   &END KIND

   &KIND Pb
    BASIS_SET DZVP-GTH
    POTENTIAL # type pseudopotential functional name !
   &END KIND

  &CELL
   ABC 50 50 50 # Provisional Cell Param. Please "Add Unit Cell" !
  &END CELL
 &END SUBSYS
&END FORCE_EVAL

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