Commit 7e14dda7 authored by Sebastian Hütter's avatar Sebastian Hütter
Browse files

MEAM/C: warn if z given and expected by lattice do not agree

parent 2c656594

src/USER-MEAMC/meam.h

+1 −1
Original line number Diff line number Diff line
@@ -192,7 +192,6 @@ protected: 
  static double erose(const double r, const double re, const double alpha, const double Ec, const double repuls, const double attrac, const int form);



  static void get_shpfcn(const lattice_t latt, double (&s)[3]);

  static int get_Zij(const lattice_t latt);

  static int get_Zij2(const lattice_t latt, const double cmin, const double cmax, double &a, double &S);

protected:

  void meam_checkindex(int, int, int, int*, int*);
@@ -237,6 +236,7 @@ public: 
    return true;

  }

  

  static int get_Zij(const lattice_t latt);

  void meam_setup_global(int nelt, lattice_t* lat, double* z, int* ielement, double* atwt, double* alpha,

                         double* b0, double* b1, double* b2, double* b3, double* alat, double* esub,

                         double* asub, double* t0, double* t1, double* t2, double* t3, double* rozero,

src/USER-MEAMC/pair_meamc.cpp

+4 −1
Original line number Diff line number Diff line
@@ -463,7 +463,10 @@ void PairMEAMC::read_files(char *globalfile, char *userfile) 
    ibar[i] = atoi(words[18]);



    if (!isone(t0[i]))

      error->all(FLERR,"Unsupported parameter in MEAM potential file");

      error->all(FLERR,"Unsupported parameter in MEAM potential file: t0!=1");

    

    if (z[i] != MEAM::get_Zij(lat[i]))

      error->warning(FLERR,"Unsupported parameter in MEAM potential file: z!=lat", true);



    nset++;

  }

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