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more defines, current sic.c for calculationg interstitial formation
author
hackbard
<hackbard@sage.physik.uni-augsburg.de>
Tue, 2 Oct 2007 13:43:48 +0000
(15:43 +0200)
committer
hackbard
<hackbard@sage.physik.uni-augsburg.de>
Tue, 2 Oct 2007 13:43:48 +0000
(15:43 +0200)
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sic.c
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diff --git
a/sic.c
b/sic.c
index
749600f
..
7855cc2
100644
(file)
--- a/
sic.c
+++ b/
sic.c
@@
-21,27
+21,34
@@
#include "potentials/tersoff.h"
#endif
#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 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 INJ_OFFSET (ALBE_LC_SI/8.0)
+#define RELAX_S 20
-#define LCNTX 5
0
-#define LCNTY 5
0
-#define LCNTZ 5
0
-#define PRERUN 10
00
-#define POSTRUN
10
000
+#define LCNTX 5
+#define LCNTY 5
+#define LCNTZ 5
+#define PRERUN 10
+#define POSTRUN
2
000
-#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_E 10
#define LOG_T 10
#define LOG_P 10
#define LOG_S 100
-#define LOG_V
10
0
+#define LOG_V
2
0
typedef struct s_hp {
int a_count; /* atom count */
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) {
/* 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 */
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;
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;
}
}
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 ;) */
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;
}
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*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,LCNT
Y*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
//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,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,
#endif
ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
// ATOM_ATTR_2BP|ATOM_ATTR_HB,