From bceac31a950f994d999fd7cdf9d4e80e52ef8ed8 Mon Sep 17 00:00:00 2001 From: hackbard Date: Fri, 6 Feb 2009 09:24:39 +0100 Subject: [PATCH] adoption of parcas albe sic parameters, dcut of si-i unmodified --- potentials/albe.h | 38 +++++++++++++++++++------------------- 1 file changed, 19 insertions(+), 19 deletions(-) diff --git a/potentials/albe.h b/potentials/albe.h index 87f45a0..14d7af6 100644 --- a/potentials/albe.h +++ b/potentials/albe.h @@ -84,10 +84,10 @@ typedef struct s_albe_mult_params { int albe_mult_set_params(t_moldyn *moldyn,int element1,int elemnt2); int albe_mult_3bp_j1(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc); int albe_mult_3bp_k1(t_moldyn *moldyn, - t_atom *ai,t_atom *aj,t_atom *ak,u8 bc); + t_atom *ai,t_atom *aj,t_atom *ak,u8 bc); int albe_mult_3bp_j2(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc); int albe_mult_3bp_k2(t_moldyn *moldyn, - t_atom *ai,t_atom *aj,t_atom *ak,u8 bc); + t_atom *ai,t_atom *aj,t_atom *ak,u8 bc); int albe_mult_check_2b_bond(t_moldyn *moldyn,t_atom *itom,t_atom *jtom,u8 bc); /* albe potential parameter defines */ @@ -102,35 +102,35 @@ int albe_mult_check_2b_bond(t_moldyn *moldyn,t_atom *itom,t_atom *jtom,u8 bc); #define ALBE_MU_SI (1.4761*sqrt(2.0/1.842)) #define ALBE_GAMMA_SI 0.114354 #define ALBE_C_SI 2.00494 -#define ALBE_D_SI 0.81472 +#define ALBE_D_SI 0.814719 #define ALBE_H_SI 0.259 #define ALBE_LC_SI 5.429 // carbon #define ALBE_R_C (2.00-0.15) #define ALBE_S_C (2.00+0.15) -#define ALBE_A_C (6.00*EV/1.167) -#define ALBE_B_C (-2.167*6.00*EV/1.167) -#define ALBE_R0_C 1.4276 -#define ALBE_LAMBDA_C (2.0099*sqrt(2.0*2.167)) -#define ALBE_MU_C (2.0099*sqrt(2.0/2.167)) -#define ALBE_GAMMA_C 0.11233 -#define ALBE_C_C 181.910 -#define ALBE_D_C 6.28433 -#define ALBE_H_C 0.5556 +#define ALBE_A_C (6.00*EV/1.1671419) +#define ALBE_B_C (-2.1671419*6.00*EV/1.1671419) +#define ALBE_R0_C 1.4276442 +#define ALBE_LAMBDA_C (2.0099457*sqrt(2.0*2.1671419)) +#define ALBE_MU_C (2.0099457*sqrt(2.0/2.1671419)) +#define ALBE_GAMMA_C 0.1123327 +#define ALBE_C_C 181.9100526 +#define ALBE_D_C 6.2843249 +#define ALBE_H_C 0.5556181 #define ALBE_LC_C 3.566 // mixed: silicon carbide #define ALBE_R_SIC (2.40-0.20) #define ALBE_S_SIC (2.40+0.20) -#define ALBE_A_SIC (4.36*EV/0.847) -#define ALBE_B_SIC (-1.847*4.36*EV/0.847) +#define ALBE_A_SIC (4.36*EV/0.8474739) +#define ALBE_B_SIC (-1.8474739*4.36*EV/0.8474739) #define ALBE_R0_SIC 1.79 -#define ALBE_LAMBDA_SIC (1.6991*sqrt(2.0*1.847)) -#define ALBE_MU_SIC (1.6991*sqrt(2.0/1.847)) -#define ALBE_GAMMA_SIC 0.011877 -#define ALBE_C_SIC 273987 -#define ALBE_D_SIC 180.314 +#define ALBE_LAMBDA_SIC (1.6990751*sqrt(2.0*1.8474739)) +#define ALBE_MU_SIC (1.6990751*sqrt(2.0/1.8474739)) +#define ALBE_GAMMA_SIC 0.0118769 +#define ALBE_C_SIC 273986.61 +#define ALBE_D_SIC 180.31411 #define ALBE_H_SIC 0.68 #define ALBE_LC_SIC 4.359 -- 2.20.1