14 #define INIT_SI // plain silicon
15 //#define INIT_C // plain diamond
16 //#define INIT_3CSIC // 3C-SiC
28 #define INS_CARBON /* comment for silicon */
40 #define INS_RAND // random nsert
41 //#define INS_HEXA // hexagonal interstitial position
42 //#define INS_TETRA // tetrahedral interstitial position
43 //#define INS_110DB // 110 dumbbell interstitial position
45 #define INS_ATTR ATOM_ATTR_HB // heat bath
46 //#define INS_ATTR ATOM_ATTR_HB|ATOM_ATTR_VB // + vis bonds
47 //#define INS_ATTR ATOM_ATTR_HB|ATOM_ATTR_VB|ATOM_ATTR_FP // + fixed pos
49 //#define INS_LENX (12*ALBE_LC_SIC)
50 //#define INS_LENY (12*ALBE_LC_SIC)
51 //#define INS_LENZ (12*ALBE_LC_SIC)
52 #define INS_LENX (9*ALBE_LC_SI)
53 #define INS_LENY (9*ALBE_LC_SI)
54 #define INS_LENZ (9*ALBE_LC_SI)
55 #define INS_OFFSET (ALBE_LC_SI/8.0)
58 #define INS_DELTA_TC 1.0
65 #define POST_DELTA_TC 1.0
67 #define POST_RELAX 100
72 #define R_TITLE "Carbon into silicon"