*
*/
+#include "moldyn.h"
+
// simulation volume
#define LCNTX 31
#define LCNTY 31
#define LCNTZ 31
+// initial lattice
+
+#define INIT_SI // plain silicon
+//#define INIT_C // plain diamond
+//#define INIT_3CSIC // 3C-SiC
+
+// berendsen thermostat
+
+//#define T_SCALE_TAU 10.0
+#define T_SCALE_TAU 100.0
+#define P_SCALE_TAU (0.01/(100*GPA))
+
// prerun
-#define PRERUN 600
+#define PRERUN 500
#define PRE_TAU 1.0
// insertrun
-#define INS_RUNS 620
+#define INS_RUNS 600
#define INS_ATOMS 10
#define INS_CARBON /* comment for silicon */
#define INS_BRAND 0
#endif
-//#define INS_LENX (1*ALBE_LC_SIC)
-//#define INS_LENY (1*ALBE_LC_SIC)
-//#define INS_LENZ (1*ALBE_LC_SIC)
-#define INS_LENX (31*ALBE_LC_SI)
-#define INS_LENY (31*ALBE_LC_SI)
-#define INS_LENZ (31*ALBE_LC_SI)
+#define INS_RAND // random nsert
+//#define INS_HEXA // hexagonal interstitial position
+//#define INS_TETRA // tetrahedral interstitial position
+//#define INS_110DB // 110 dumbbell interstitial position
+//#define INS_001DB // 001 dumbbell interstitial position
+//#define INS_USER // user defined insertion location
+ #define INS_UX -0.25
+ #define INS_UY -0.25
+ #define INS_UZ +0.25
+
+//#define INS_ATTR ATOM_ATTR_HB // heat bath
+#define INS_ATTR ATOM_ATTR_HB|ATOM_ATTR_VB // + vis bonds
+//#define INS_ATTR ATOM_ATTR_HB|ATOM_ATTR_VB|ATOM_ATTR_FP // + fixed pos
+
+//#define INS_LENX (12*ALBE_LC_SIC)
+//#define INS_LENY (12*ALBE_LC_SIC)
+//#define INS_LENZ (12*ALBE_LC_SIC)
+#define INS_LENX (9*ALBE_LC_SI)
+#define INS_LENY (9*ALBE_LC_SI)
+#define INS_LENZ (9*ALBE_LC_SI)
#define INS_OFFSET (ALBE_LC_SI/8.0)
+#define INS_DYNAMIC_LEN // with p-ctrl we have a varying volume
#define INS_R_C 1.5
#define INS_DELTA_TC 1.0
+#define INS_DELTA_PC (1.0*BAR)
#define INS_RELAX 100
#define INS_TAU 1.0
#define POST_RUNS 430
#define POST_DELTA_TC 1.0
-#define POST_DT 1.0
-#define POST_RELAX 50
+#define POST_DELTA_PC (1.0*BAR)
+#define POST_DT -1.0
+#define POST_RELAX 100
#define POST_TAU 1.0
// log
#define LOG_E 10
#define LOG_T 10
#define LOG_P 10
-#define LOG_S 200
-#define LOG_V 200
+#define LOG_V 10
+#define LOG_S 2000
+#define LOG_A 2000
-#define AVG_SKIP 500
+#define AVG_SKIP 0