diff --git a/src/KOKKOS/meam_funcs_kokkos.h b/src/KOKKOS/meam_funcs_kokkos.h index a20f0c9182..0b95f4850a 100644 --- a/src/KOKKOS/meam_funcs_kokkos.h +++ b/src/KOKKOS/meam_funcs_kokkos.h @@ -17,7 +17,9 @@ ------------------------------------------------------------------------- */ #include "math_special_kokkos.h" + #include + #include "meam_kokkos.h" using namespace MathSpecialKokkos; @@ -210,6 +212,7 @@ void MEAMKokkos::get_shpfcn(const lattice_t latt, const double sthe, case BCC: case B1: case B2: + case SC: s[0] = 0.0; s[1] = 0.0; s[2] = 0.0; @@ -226,6 +229,11 @@ void MEAMKokkos::get_shpfcn(const lattice_t latt, const double sthe, s[1] = 0.0; s[2] = 32.0 / 9.0; break; + case BQZ: + s[0] = 0.21; + s[1] = 2.27; + s[2] = 0.567-0.21*0.6; + break; case DIM: s[0] = 1.0; s[1] = 2.0 / 3.0; @@ -266,10 +274,13 @@ int MEAMKokkos::get_Zij(const lattice_t latt) const return 12; case DIA: case DIA3: + case BQZ: // Si part has diamond structure + case CH4: // C part has diamond structure return 4; case DIM: return 1; case B1: + case SC: return 6; case C11: return 10; @@ -277,8 +288,6 @@ int MEAMKokkos::get_Zij(const lattice_t latt) const return 12; case B2: return 8; - case CH4: // DYNAMO currently implemented this way while it needs two Z values, 4 and 1 - return 4; case LIN: case ZIG: case TRI: diff --git a/src/MEAM/meam_funcs.cpp b/src/MEAM/meam_funcs.cpp index 2b0c133347..9533834e57 100644 --- a/src/MEAM/meam_funcs.cpp +++ b/src/MEAM/meam_funcs.cpp @@ -275,7 +275,7 @@ MEAM::get_Zij(const lattice_t latt) case DIM: return 1; case B1: - case SC: + case SC: return 6; case C11: return 10;