X-Git-Url: https://www.hackdaworld.org/gitweb/?a=blobdiff_plain;f=sic.c;h=6e6369fbe7f79f222bb810275a1cb13660096cb9;hb=c40d54eb3e319b17b2f6174c4eddcfd6ee3a407b;hp=fa2a396acd7fd1437a26c6c19b97ce30bf484235;hpb=e1348f10aff2c0bb1040108181d13fcb48db5af2;p=physik%2Fposic.git diff --git a/sic.c b/sic.c index fa2a396..6e6369f 100644 --- a/sic.c +++ b/sic.c @@ -8,7 +8,6 @@ #include #include "moldyn.h" -#include "posic.h" /* potential */ #include "potentials/harmonic_oscillator.h" @@ -21,11 +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 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 */ @@ -34,7 +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; @@ -58,28 +94,31 @@ int hook(void *moldyn,void *hook_params) { /* last schedule add if there is enough carbon inside */ if(hp->a_count==(INJECT*NR_ATOMS)) { hp->quit=1; - moldyn_add_schedule(md,5000,1.0); + moldyn_add_schedule(md,POSTRUN,1.0); return 0; } /* 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=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;icount;i++) { @@ -94,14 +133,18 @@ int hook(void *moldyn,void *hook_params) { } } 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; } @@ -124,9 +167,6 @@ int main(int argc,char **argv) { t_tersoff_mult_params tp; t_albe_mult_params ap; - /* atom injection counter */ - int inject; - /* testing location & velocity vector */ t_3dvec r,v; memset(&r,0,sizeof(t_3dvec)); @@ -161,8 +201,10 @@ int main(int argc,char **argv) { /* 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 /* @@ -243,13 +285,13 @@ 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 */ @@ -260,12 +302,12 @@ 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, - 0,LCNT,LCNT,LCNT,NULL); - // 1,LCNT,LCNT,LCNT,NULL); + 0,LCNTX,LCNTY,LCNTZ,NULL); + // 1,LCNTX,LCNTY,LCNTZ,NULL); /* create zinkblende structure */ /* @@ -273,20 +315,20 @@ 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 */ @@ -330,7 +372,7 @@ int main(int argc,char **argv) { set_pressure(&md,BAR); /* set amount of steps to skip before average calc */ - set_avg_skip(&md,1000); + set_avg_skip(&md,(8.0/10.0*PRERUN)); /* set p/t scaling */ //set_pt_scale(&md,0,0,T_SCALE_BERENDSEN,100.0); @@ -343,32 +385,24 @@ int main(int argc,char **argv) { thermal_init(&md,TRUE); /* create the simulation schedule */ - moldyn_add_schedule(&md,1000,1.0); - //moldyn_add_schedule(&md,1000,1.0); - //moldyn_add_schedule(&md,1000,1.0); - //moldyn_add_schedule(&md,1000,1.0); - //moldyn_add_schedule(&md,1000,1.0); - //moldyn_add_schedule(&md,1000,1.0); - /* adding atoms */ - //for(inject=0;inject