X-Git-Url: https://www.hackdaworld.org/gitweb/?a=blobdiff_plain;f=config.h;h=2e8d88ba6ed7558c10c88c5537f47d4474ed6435;hb=17f108864d7423f253a4a84949cae2e35d90b4c7;hp=f43f0060590a23441b04a11959d2ae8dc72fadfd;hpb=b3f72740276662c09ff43c294b04409a5bb2e013;p=physik%2Fposic.git

diff --git a/config.h b/config.h
index f43f006..2e8d88b 100644
--- a/config.h
+++ b/config.h
@@ -9,6 +9,12 @@
 #define LCNTY		31
 #define LCNTZ		31
 
+// initial lattice
+
+#define INIT_SI		// plain silicon
+//#define INIT_C		// plain diamond
+//#define INIT_3CSIC	// 3C-SiC
+
 // prerun
 
 #define PRERUN		600
@@ -16,7 +22,7 @@
 
 // insertrun
 
-#define INS_RUNS	620
+#define INS_RUNS	600
 #define INS_ATOMS 	10
 
 #define INS_CARBON	/* comment for silicon */
@@ -31,12 +37,21 @@
  #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_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_R_C		1.5
@@ -49,7 +64,7 @@
 #define POST_RUNS	430
 #define POST_DELTA_TC	1.0
 #define POST_DT		1.0
-#define POST_RELAX	50
+#define POST_RELAX	100
 #define POST_TAU	1.0
 
 // log