X-Git-Url: https://www.hackdaworld.org/gitweb/?a=blobdiff_plain;f=sic.c;h=05de728c9e9cdd4be50bf73a1e1a51fd6956d195;hb=b5b47daaa3718c4dec2056fe5147668023575b8e;hp=bf33e1634f95ac9a62c6a2256f0a69568de70188;hpb=863fae26146496ac4bc3bc6c95cbffff7bb6eca2;p=physik%2Fposic.git diff --git a/sic.c b/sic.c index bf33e16..05de728 100644 --- a/sic.c +++ b/sic.c @@ -8,7 +8,6 @@ #include #include "moldyn.h" -#include "posic.h" /* potential */ #include "potentials/harmonic_oscillator.h" @@ -21,13 +20,34 @@ #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 40 +#define POSTRUN 3000 + +#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 */ @@ -36,7 +56,21 @@ typedef struct s_hp { 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; @@ -66,27 +100,46 @@ 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;jrandom))-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=(-0.5+0.25+0.125)*ALBE_LC_SI; + r.y=(-0.5+0.25+0.125)*ALBE_LC_SI; + r.z=(-0.5+0.25)*ALBE_LC_SI; + md->atom[4372].r.x=(-0.5+0.125+0.125)*ALBE_LC_SI; + md->atom[4372].r.y=(-0.5+0.125+0.125)*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; + // random + /* + r.x=(rand_get_double(&(md->random))-0.5)*INJ_LENX; + r.y=(rand_get_double(&(md->random))-0.5)*INJ_LENY; + r.z=(rand_get_double(&(md->random))-0.5)*INJ_LENZ; + */ + // offset + r.x+=INJ_OFFSET; + r.y+=INJ_OFFSET; + r.z+=INJ_OFFSET; /* assume valid coordinates */ run=0; for(i=0;icount;i++) { @@ -95,20 +148,25 @@ int hook(void *moldyn,void *hook_params) { d=v3_absolute_square(&dist); /* reject coordinates */ if(da_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; } @@ -162,11 +220,15 @@ int main(int argc,char **argv) { set_potential_params(&md,&tp); #endif - /* cutoff radius */ + /* cutoff radius & bondlen */ #ifdef ALBE set_cutoff(&md,ALBE_S_SI); + set_bondlen(&md,ALBE_S_SI,ALBE_S_C,ALBE_S_SIC); + //set_cutoff(&md,ALBE_S_C); #else set_cutoff(&md,TM_S_SI); + set_bondlen(&md,TM_S_SI,TM_S_C,-1.0); + //set_cutoff(&md,TM_S_C); #endif /* @@ -247,29 +309,31 @@ int main(int argc,char **argv) { /* 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 */ set_pbc(&md,TRUE,TRUE,TRUE); /* create the lattice / place atoms */ + // #ifdef ALBE 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 */ /* @@ -277,20 +341,20 @@ int main(int argc,char **argv) { 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 */ @@ -334,7 +398,7 @@ int main(int argc,char **argv) { 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); @@ -353,16 +417,18 @@ int main(int argc,char **argv) { 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); /*