X-Git-Url: https://www.hackdaworld.org/gitweb/?p=physik%2Fposic.git;a=blobdiff_plain;f=config.h;h=b69f41ac7c0ebbc76cfe3ff6f2adf1d497153c33;hp=f43f0060590a23441b04a11959d2ae8dc72fadfd;hb=HEAD;hpb=b3f72740276662c09ff43c294b04409a5bb2e013

diff --git a/config.h b/config.h
index f43f006..b69f41a 100644
--- a/config.h
+++ b/config.h
@@ -3,20 +3,34 @@
  *
  */
 
+#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 */
@@ -31,16 +45,32 @@
  #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
 
@@ -48,8 +78,9 @@
 
 #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
@@ -58,7 +89,8 @@
 #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