16 #define INIT_SI // plain silicon
17 //#define INIT_C // plain diamond
18 //#define INIT_3CSIC // 3C-SiC
20 // berendsen thermostat
22 //#define T_SCALE_TAU 10.0
23 #define T_SCALE_TAU 100.0
24 #define P_SCALE_TAU (0.01/(100*GPA))
36 #define INS_CARBON /* comment for silicon */
48 #define INS_RAND // random nsert
49 //#define INS_HEXA // hexagonal interstitial position
50 //#define INS_TETRA // tetrahedral interstitial position
51 //#define INS_110DB // 110 dumbbell interstitial position
52 //#define INS_001DB // 001 dumbbell interstitial position
53 //#define INS_USER // user defined insertion location
58 //#define INS_ATTR ATOM_ATTR_HB // heat bath
59 #define INS_ATTR ATOM_ATTR_HB|ATOM_ATTR_VB // + vis bonds
60 //#define INS_ATTR ATOM_ATTR_HB|ATOM_ATTR_VB|ATOM_ATTR_FP // + fixed pos
62 //#define INS_LENX (12*ALBE_LC_SIC)
63 //#define INS_LENY (12*ALBE_LC_SIC)
64 //#define INS_LENZ (12*ALBE_LC_SIC)
65 #define INS_LENX (9*ALBE_LC_SI)
66 #define INS_LENY (9*ALBE_LC_SI)
67 #define INS_LENZ (9*ALBE_LC_SI)
68 #define INS_OFFSET (ALBE_LC_SI/8.0)
69 #define INS_DYNAMIC_LEN // with p-ctrl we have a varying volume
72 #define INS_DELTA_TC 1.0
73 #define INS_DELTA_PC (1.0*BAR)
80 #define POST_DELTA_TC 1.0
81 #define POST_DELTA_PC (1.0*BAR)
83 #define POST_RELAX 100
88 #define R_TITLE "Carbon into silicon"