14 #define INIT_SI // plain silicon
15 //#define INIT_C // plain diamond
16 //#define INIT_3CSIC // 3C-SiC
18 // berendsen thermostat
20 //#define T_SCALE_TAU 10.0
21 #define T_SCALE_TAU 100.0
33 #define INS_CARBON /* comment for silicon */
45 //#define INS_RAND // random nsert
46 //#define INS_HEXA // hexagonal interstitial position
47 //#define INS_TETRA // tetrahedral interstitial position
48 //#define INS_110DB // 110 dumbbell interstitial position
49 #define INS_001DB // 001 dumbbell interstitial position
50 //#define INS_USER // user defined insertion location
55 //#define INS_ATTR ATOM_ATTR_HB // heat bath
56 #define INS_ATTR ATOM_ATTR_HB|ATOM_ATTR_VB // + vis bonds
57 //#define INS_ATTR ATOM_ATTR_HB|ATOM_ATTR_VB|ATOM_ATTR_FP // + fixed pos
59 //#define INS_LENX (12*ALBE_LC_SIC)
60 //#define INS_LENY (12*ALBE_LC_SIC)
61 //#define INS_LENZ (12*ALBE_LC_SIC)
62 #define INS_LENX (9*ALBE_LC_SI)
63 #define INS_LENY (9*ALBE_LC_SI)
64 #define INS_LENZ (9*ALBE_LC_SI)
65 #define INS_OFFSET (ALBE_LC_SI/8.0)
68 #define INS_DELTA_TC 1.0
75 #define POST_DELTA_TC 0.01
77 #define POST_RELAX 100
82 #define R_TITLE "Carbon into silicon"