more defines, current sic.c for calculationg interstitial formation

energies

diff --git a/sic.c b/sic.c
index 749600f58b6fe1371b5cc1ac1aa6049e23e7b364..7855cc2e38eb81ab935c2bbd38c1746b10e2e52a 100644 (file)
--- 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,