handle uninitialized data access issues and out-of-bounds access for single element calculations

  verbose = 1;

  verbose = 0;

  coordOxBB = 0.0;

  coordOxBulk = 0.0;

  coordOxSurf = 0.0;

  ROxBB = 0.0;

  ROxSurf = 0.0;

      // open file on all processors

  FILE *fp;

  fp = force->open_potential(file);

  // load up parameter settings and error check their values

  if (nparams == maxparam) {

    maxparam += DELTA;

    params = (Param *) memory->srealloc(params,maxparam*sizeof(Param),

  nparams = maxparam = num_atom_types;

  params = (Param *) memory->create(params,maxparam*sizeof(Param),

                                        "pair:params");

    maxintparam += m;

    intparams = (Intparam *) memory->srealloc(intparams,(maxintparam+1)*sizeof(Intparam),

  maxintparam = m;

  intparams = (Intparam *) memory->create(intparams,(maxintparam+1)*sizeof(Intparam),

                                              "pair:intparams");

  }

  for (i=0; i < num_atom_types; i++)

    params[i].nom = (char*) malloc(sizeof(char)*3);

  }

  //A adapter au STO

  ncov = min((params[0].sto)*(params[0].n0),(params[1].sto)*(params[1].n0));

  for (i=1,ncov=params[0].sto*params[0].n0; i < nparams; ++i)

    ncov = min(ncov,(params[1].sto)*(params[1].n0));

  if (verbose) printf (" Parametre ncov = %f\n",ncov);

  if (verbose) printf (" ********************************************* \n");