22 #define INS_CARBON /* comment for silicon */
39 #define INS_ATTR ATOM_ATTR_HB // heat bath
40 //#define INS_ATTR ATOM_ATTR_HB|ATOM_ATTR_VB // + vis bonds
41 //#define INS_ATTR ATOM_ATTR_HB|ATOM_ATTR_VB|ATOM_ATTR_FP // + fixed pos
43 //#define INS_LENX (12*ALBE_LC_SIC)
44 //#define INS_LENY (12*ALBE_LC_SIC)
45 //#define INS_LENZ (12*ALBE_LC_SIC)
46 #define INS_LENX (9*ALBE_LC_SI)
47 #define INS_LENY (9*ALBE_LC_SI)
48 #define INS_LENZ (9*ALBE_LC_SI)
49 #define INS_OFFSET (ALBE_LC_SI/8.0)
52 #define INS_DELTA_TC 1.0
59 #define POST_DELTA_TC 1.0
61 #define POST_RELAX 100
66 #define R_TITLE "Carbon into silicon"