MEAM/C: infer z parameter from lattice structure, eliminates possible user mistakes (ce05ed4c) · Commits · 郑智淋 / lammps

doc/txt/pair_meamc.txt

+2 −0

Original line number	Diff line number	Diff line
		@@ -139,6 +139,8 @@ potential parameters:

		lat = lattice structure of reference configuration
		z = number of nearest neighbors in the reference structure
		This field is only read for compatibility, the correct
		value is inferred from the lattice structure
		ielement = atomic number
		atwt = atomic weight
		alat = lattice constant of reference structure

+1 −3

Original line number	Diff line number	Diff line
		@@ -28,7 +28,6 @@ private:
		// Ec_meam = cohesive energy
		// re_meam = nearest-neighbor distance
		// B_meam = bulk modulus
		// Z_meam = number of first neighbors for reference structure
		// ielt_meam = atomic number of element
		// A_meam = adjustable parameter
		// alpha_meam = sqrt(9OmegaB/Ec)
		@@ -65,7 +64,6 @@ private:
		// nrar,rdrar = spline coeff array parameters

		double Ec_meam[maxelt][maxelt], re_meam[maxelt][maxelt];
		double Z_meam[maxelt];
		double A_meam[maxelt], alpha_meam[maxelt][maxelt], rho0_meam[maxelt];
		double delta_meam[maxelt][maxelt];
		double beta0_meam[maxelt], beta1_meam[maxelt];
		@@ -237,7 +235,7 @@ public:
		}

		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,
		void meam_setup_global(int nelt, lattice_t* lat, 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,
		int* ibar);

+1 −1

Original line number	Diff line number	Diff line
		@@ -54,7 +54,7 @@ MEAM::meam_dens_final(int nlocal, int eflag_either, int eflag_global, int eflag_
		gamma[i] = gamma[i] / (rho0[i] * rho0[i]);
		}

		Z = this->Z_meam[elti];
		Z = get_Zij(this->lattce_meam[elti][elti]);

		G = G_gam(gamma[i], this->ibar_meam[elti], errorflag);
		if (errorflag != 0)

+3 −3

Original line number	Diff line number	Diff line
		@@ -232,7 +232,7 @@ MEAM::get_shpfcn(const lattice_t latt, double (&s)[3])
		}

		//-----------------------------------------------------------------------------
		// Number of neighbors for the reference structure
		// Number of first neighbors for reference structure
		//
		int
		MEAM::get_Zij(const lattice_t latt)
		@@ -244,12 +244,12 @@ MEAM::get_Zij(const lattice_t latt)
		return 8;
		case HCP:
		return 12;
		case B1:
		return 6;
		case DIA:
		return 4;
		case DIM:
		return 1;
		case B1:
		return 6;
		case C11:
		return 10;
		case L12:

+1 −1

Original line number	Diff line number	Diff line
		@@ -38,7 +38,7 @@ MEAM::MEAM(Memory* mem)

		neltypes = 0;
		for (int i = 0; i < maxelt; i++) {
		Z_meam[i] = A_meam[i] = rho0_meam[i] = beta0_meam[i] =
		A_meam[i] = rho0_meam[i] = beta0_meam[i] =
		beta1_meam[i]= beta2_meam[i] = beta3_meam[i] =
		t0_meam[i] = t1_meam[i] = t2_meam[i] = t3_meam[i] =
		rho_ref_meam[i] = ibar_meam[i] = ielt_meam[i] = 0.0;