From: hackbard <hackbard@sage.physik.uni-augsburg.de>
Date: Tue, 2 Oct 2007 13:43:48 +0000 (+0200)
Subject: more defines, current sic.c for calculationg interstitial formation
X-Git-Url: https://hackdaworld.org/gitweb/?a=commitdiff_plain;h=0d2926a23ea7bbf7654da88770c827ad041357a5;p=physik%2Fposic.git

more defines, current sic.c for calculationg interstitial formation
energies
---

diff --git a/sic.c b/sic.c
index 749600f..7855cc2 100644
--- a/sic.c
+++ b/sic.c
@@ -21,27 +21,34 @@
 #include "potentials/tersoff.h"
 #endif
 
-#define INJECT		800
-#define NR_ATOMS	10
+//#define INJECT		800
+#define INJECT		1
+#define NR_ATOMS	1
 #define R_C		1.5
-#define T_C		10.0
-#define INJ_LENX	(10*ALBE_LC_SIC)
-#define INJ_LENY	(10*ALBE_LC_SIC)
-#define INJ_LENZ	(10*ALBE_LC_SIC)
+#define T_C		5.0
+//#define INJ_LENX	(1*ALBE_LC_SIC)
+//#define INJ_LENY	(1*ALBE_LC_SIC)
+//#define INJ_LENZ	(1*ALBE_LC_SIC)
+#define INJ_LENX	(1*ALBE_LC_SI)
+#define INJ_LENY	(1*ALBE_LC_SI)
+#define INJ_LENZ	(1*ALBE_LC_SI)
+#define INJ_TYPE_SILICON
+//#define INJ_TYPE_CARBON
 #define INJ_OFFSET	(ALBE_LC_SI/8.0)
+#define RELAX_S		20
 
-#define LCNTX		50
-#define LCNTY		50
-#define LCNTZ		50
-#define PRERUN		1000
-#define POSTRUN		10000
+#define LCNTX		5
+#define LCNTY		5
+#define LCNTZ		5
+#define PRERUN		10
+#define POSTRUN		2000
 
-#define R_TITLE		"Insertion of 8000 carbon atoms in silicon"
+#define R_TITLE		"Silicon self-interstitial"
 #define LOG_E		10
 #define LOG_T		10
 #define LOG_P		10
 #define LOG_S		100
-#define LOG_V		100
+#define LOG_V		20
 
 typedef struct s_hp {
 	int a_count;	/* atom count */
@@ -80,12 +87,12 @@ int hook(void *moldyn,void *hook_params) {
 
 	/* more relaxing time for too high temperatures */
 	if(md->t-md->t_ref>T_C) {
-		moldyn_add_schedule(md,10,1.0);
+		moldyn_add_schedule(md,RELAX_S,1.0);
 		return 0;
 	}
 
 	/* inject carbon atoms */
-	printf("injecting another %d carbon atoms ...(-> %d / %d)\n",
+	printf("injecting another %d atoms ... (-> %d / %d)\n",
 	       NR_ATOMS,hp->a_count+NR_ATOMS,INJECT*NR_ATOMS);
 	for(j=0;j<NR_ATOMS;j++) {
 		run=1;
@@ -110,15 +117,18 @@ int hook(void *moldyn,void *hook_params) {
 			}
 		}
 		v.x=0; v.y=0; v.z=0;
-		//add_atom(md,C,M_C,1,
-		add_atom(md,SI,M_SI,1,
+#ifdef INJ_TYPE_CARBON
+		add_atom(md,C,M_C,1,
+#else
+		add_atom(md,SI,M_SI,0,
+#endif
 		         ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
 		         &r,&v);
 	}
 	hp->a_count+=NR_ATOMS;
 
 	/* add schedule for simulating injected atoms ;) */
-	moldyn_add_schedule(md,10,1.0);
+	moldyn_add_schedule(md,RELAX_S,1.0);
 
 	return 0;
 }
@@ -263,7 +273,7 @@ int main(int argc,char **argv) {
 	//set_dim(&md,LCNTX*ALBE_LC_C,LCNTY*ALBE_LC_C,LCNTZ*ALBE_LC_C,TRUE);
 	//set_dim(&md,LCNTX*ALBE_LC_SIC,LCNTY*ALBE_LC_SIC,LCNTZ*ALBE_LC_SIC,TRUE);
 #else
-	set_dim(&md,LCNTX*LC_SI,LCNT*LC_SI,LCNT*LC_SI,TRUE);
+	set_dim(&md,LCNTX*LC_SI,LCNTY*LC_SI,LCNTZ*LC_SI,TRUE);
 	//set_dim(&md,LCNTX*LC_C,LCNTY*LC_C,LCNTZ*LC_C,TRUE);
 	//set_dim(&md,LCNTX*TM_LC_SIC,LCNTY*TM_LC_SIC,LCNTZ*TM_LC_SIC,TRUE);
 #endif
@@ -276,7 +286,7 @@ int main(int argc,char **argv) {
 	create_lattice(&md,DIAMOND,ALBE_LC_SI,SI,M_SI,
 	//create_lattice(&md,DIAMOND,ALBE_LC_C,C,M_C,
 #else
-	//create_lattice(&md,DIAMOND,LC_SI,SI,M_SI,
+	create_lattice(&md,DIAMOND,LC_SI,SI,M_SI,
 #endif
 	               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
 	//               ATOM_ATTR_2BP|ATOM_ATTR_HB,