#include <math.h>
#include "moldyn.h"
-#include "posic.h"
/* potential */
#include "potentials/harmonic_oscillator.h"
#include "potentials/tersoff.h"
#endif
+//#define INJECT 800
#define INJECT 1
#define NR_ATOMS 1
-#define R_C 1.0
-#define T_C 10.0
-#define LCNT 5
-#define PRERUN 200
-#define POSTRUN 500
+#define R_C 1.5
+#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 9
+#define LCNTY 9
+#define LCNTZ 9
+#define PRERUN 10
+#define POSTRUN 4000
+
+#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 20
typedef struct s_hp {
int a_count; /* atom count */
char **argv; /* args */
} t_hp;
-int hook(void *moldyn,void *hook_params) {
+int hook_del_atom(void *moldyn,void *hook_params) {
+
+ t_moldyn *md;
+ t_hp *hp;
+
+ md=moldyn;
+ hp=hook_params;
+
+ set_pt_scale(md,0,0,T_SCALE_BERENDSEN,100.0);
+ del_atom(md,2);
+
+ return 0;
+}
+
+int hook_add_atom(void *moldyn,void *hook_params) {
t_moldyn *md;
t_3dvec r,v,dist;
/* 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;
while(run) {
- /*
- r.x=(rand_get_double(&(md->random))-0.5)*md->dim.x*0.37;
- r.y=(rand_get_double(&(md->random))-0.5)*md->dim.y*0.37;
- r.z=(rand_get_double(&(md->random))-0.5)*md->dim.z*0.37;
- r.x=(1.0*atoi(hp->argv[3])-4.5)/9.0*ALBE_LC_SI;
- r.y=(1.0*atoi(hp->argv[4])-4.5)/9.0*ALBE_LC_SI;
- r.z=(1.0*atoi(hp->argv[5])-4.5)/9.0*ALBE_LC_SI;
- */
- r.x=(rand_get_double(&(md->random))-0.5)*LC_SI;
- r.y=(rand_get_double(&(md->random))-0.5)*LC_SI;
- r.z=(rand_get_double(&(md->random))-0.5)*LC_SI;
+ r.x=1.0/8.0*ALBE_LC_SI;
+ r.y=-1.0/8.0*ALBE_LC_SI;
+ r.z=-1.0/8.0*ALBE_LC_SI;
+ //r.x=(rand_get_double(&(md->random))-0.5)*INJ_LENX;
+ r.x+=INJ_OFFSET;
+ //r.y=(rand_get_double(&(md->random))-0.5)*INJ_LENY;
+ r.y+=INJ_OFFSET;
+ //r.z=(rand_get_double(&(md->random))-0.5)*INJ_LENZ;
+ r.z+=INJ_OFFSET;
/* assume valid coordinates */
run=0;
for(i=0;i<md->count;i++) {
}
}
v.x=0; v.y=0; v.z=0;
+#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;
}
/* cutoff radius */
#ifdef ALBE
set_cutoff(&md,ALBE_S_SI);
+ //set_cutoff(&md,ALBE_S_C);
#else
set_cutoff(&md,TM_S_SI);
+ //set_cutoff(&md,TM_S_C);
#endif
/*
/* set (initial) dimensions of simulation volume */
#ifdef ALBE
- set_dim(&md,LCNT*ALBE_LC_SI,LCNT*ALBE_LC_SI,LCNT*ALBE_LC_SI,TRUE);
- //set_dim(&md,LCNT*ALBE_LC_C,LCNT*ALBE_LC_C,LCNT*ALBE_LC_C,TRUE);
- //set_dim(&md,LCNT*ALBE_LC_SIC,LCNT*ALBE_LC_SIC,LCNT*ALBE_LC_SIC,TRUE);
+ set_dim(&md,LCNTX*ALBE_LC_SI,LCNTY*ALBE_LC_SI,LCNTZ*ALBE_LC_SI,TRUE);
+ //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,LCNT*LC_SI,LCNT*LC_SI,LCNT*LC_SI,TRUE);
- //set_dim(&md,LCNT*LC_C,LCNT*LC_C,LCNT*LC_C,TRUE);
- set_dim(&md,LCNT*TM_LC_SIC,LCNT*TM_LC_SIC,LCNT*TM_LC_SIC,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
/* set periodic boundary conditions in all directions */
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,
- 0,LCNT,LCNT,LCNT,NULL);
- // 1,LCNT,LCNT,LCNT,NULL);
+ 0,LCNTX,LCNTY,LCNTZ,NULL);
+ // 1,LCNTX,LCNTY,LCNTZ,NULL);
/* create zinkblende structure */
/*
r.x=0.5*0.25*ALBE_LC_SIC; r.y=r.x; r.z=r.x;
create_lattice(&md,FCC,ALBE_LC_SIC,SI,M_SI,
ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
- 0,LCNT,LCNT,LCNT,&r);
+ 0,LCNTX,LCNTY,LCNTZ,&r);
r.x+=0.25*ALBE_LC_SIC; r.y=r.x; r.z=r.x;
create_lattice(&md,FCC,ALBE_LC_SIC,C,M_C,
ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
- 1,LCNT,LCNT,LCNT,&r);
+ 1,LCNTX,LCNTY,LCNTZ,&r);
#else
r.x=0.5*0.25*TM_LC_SIC; r.y=r.x; r.z=r.x;
create_lattice(&md,FCC,TM_LC_SIC,SI,M_SI,
ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
- 0,LCNT,LCNT,LCNT,&r);
+ 0,LCNTX,LCNTY,LCNTZ,&r);
r.x+=0.25*TM_LC_SIC; r.y=r.x; r.z=r.x;
create_lattice(&md,FCC,TM_LC_SIC,C,M_C,
ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
- 1,LCNT,LCNT,LCNT,&r);
+ 1,LCNTX,LCNTY,LCNTZ,&r);
#endif
*/
set_pressure(&md,BAR);
/* set amount of steps to skip before average calc */
- set_avg_skip(&md,PRERUN);
+ set_avg_skip(&md,(8.0/10.0*PRERUN));
/* set p/t scaling */
//set_pt_scale(&md,0,0,T_SCALE_BERENDSEN,100.0);
memset(&hookparam,0,sizeof(t_hp));
hookparam.argc=argc;
hookparam.argv=argv;
- moldyn_set_schedule_hook(&md,&hook,&hookparam);
+ moldyn_set_schedule_hook(&md,&hook_add_atom,&hookparam);
+ //moldyn_set_schedule_hook(&md,&hook_del_atom,&hookparam);
+ //moldyn_add_schedule(&md,POSTRUN,1.0);
/* activate logging */
moldyn_set_log_dir(&md,argv[1]);
- moldyn_set_report(&md,"Frank Zirkelbach","Test 1");
- moldyn_set_log(&md,LOG_TOTAL_ENERGY,1);
- moldyn_set_log(&md,LOG_TEMPERATURE,1);
- moldyn_set_log(&md,LOG_PRESSURE,1);
- moldyn_set_log(&md,VISUAL_STEP,100);
- moldyn_set_log(&md,SAVE_STEP,100);
+ moldyn_set_report(&md,"Frank Zirkelbach",R_TITLE);
+ moldyn_set_log(&md,LOG_TOTAL_ENERGY,LOG_E);
+ moldyn_set_log(&md,LOG_TEMPERATURE,LOG_T);
+ moldyn_set_log(&md,LOG_PRESSURE,LOG_P);
+ moldyn_set_log(&md,VISUAL_STEP,LOG_V);
+ moldyn_set_log(&md,SAVE_STEP,LOG_S);
moldyn_set_log(&md,CREATE_REPORT,0);
/*
projects / physik / posic.git / blobdiff