From 5db010c4414a56e61298c7a42c7b7ca7ca46d40e Mon Sep 17 00:00:00 2001 From: hackbard Date: Tue, 17 Jul 2007 17:24:51 +0200 Subject: [PATCH] prepared another way of carbon injection --- sic.c | 61 +++++++++++++++++++++++++++++++++-------------------------- 1 file changed, 34 insertions(+), 27 deletions(-) diff --git a/sic.c b/sic.c index 751cb06..6dc0027 100644 --- a/sic.c +++ b/sic.c @@ -21,16 +21,17 @@ #include "potentials/tersoff.h" #endif -#define INJECT 160 -#define NR_ATOMS 10 +#define INJECT 1600 +#define NR_ATOMS 1 +#define R_C 2.0 +#define T_C 10.0 +#define LCNT 20 typedef struct s_hp { int a_count; /* atom count */ u8 quit; /* quit mark */ } t_hp; -#define TC 50 - int hook(void *moldyn,void *hook_params) { t_moldyn *md; @@ -55,30 +56,36 @@ 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,10000,1.0); + moldyn_add_schedule(md,5000,1.0); return 0; } /* more relaxing time for too high temperatures */ - if(md->t-md->t_ref>TC) { - moldyn_add_schedule(md,100,1.0); + if(md->t-md->t_ref>T_C) { + moldyn_add_schedule(md,10,1.0); return 0; } /* inject carbon atoms */ - printf("injecting another 10 carbon atoms ...\n"); + printf("injecting another %d carbon atoms ...(-> %d / %d)\n", + NR_ATOMS,hp->a_count+NR_ATOMS,INJECT*NR_ATOMS); for(j=0;jrandom))*md->dim.x*0.37; - r.y=rand_get_double(&(md->random))*md->dim.y*0.37; - r.z=rand_get_double(&(md->random))*md->dim.z*0.37; + 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; + /* assume valid coordinates */ + run=0; for(i=0;icount;i++) { atom=&(md->atom[i]); v3_sub(&dist,&(atom->r),&r); d=v3_absolute_square(&dist); - if(d>1.0) - run=0; + /* reject coordinates */ + if(da_count+=NR_ATOMS; /* add schedule for simulating injected atoms ;) */ - moldyn_add_schedule(md,100,1.0); + moldyn_add_schedule(md,10,1.0); return 0; } @@ -231,13 +238,13 @@ int main(int argc,char **argv) { /* set (initial) dimensions of simulation volume */ #ifdef ALBE - set_dim(&md,20*ALBE_LC_SI,20*ALBE_LC_SI,20*ALBE_LC_SI,TRUE); - //set_dim(&md,8*ALBE_LC_C,8*ALBE_LC_C,8*ALBE_LC_C,TRUE); - //set_dim(&md,8*ALBE_LC_SIC,8*ALBE_LC_SIC,8*ALBE_LC_SIC,TRUE); + 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); #else - //set_dim(&md,8*LC_SI,8*LC_SI,8*LC_SI,TRUE); - //set_dim(&md,8*LC_C,8*LC_C,8*LC_C,TRUE); - set_dim(&md,8*TM_LC_SIC,8*TM_LC_SIC,8*TM_LC_SIC,TRUE); + //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); #endif /* set periodic boundary conditions in all directions */ @@ -252,8 +259,8 @@ int main(int argc,char **argv) { #endif ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB, // ATOM_ATTR_2BP|ATOM_ATTR_HB, - 0,20,20,20,NULL); - // 1,8,8,8,NULL); + 0,LCNT,LCNT,LCNT,NULL); + // 1,LCNT,LCNT,LCNT,NULL); /* create zinkblende structure */ /* @@ -261,20 +268,20 @@ 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, - 0,8,8,8,&r); + 0,LCNT,LCNT,LCNT,&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, - 1,8,8,8,&r); + 1,LCNT,LCNT,LCNT,&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, - 0,8,8,8,&r); + 0,LCNT,LCNT,LCNT,&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, - 1,8,8,8,&r); + 1,LCNT,LCNT,LCNT,&r); #endif */ @@ -318,7 +325,7 @@ int main(int argc,char **argv) { set_pressure(&md,BAR); /* set amount of steps to skip before average calc */ - set_avg_skip(&md,500); + set_avg_skip(&md,1000); /* set p/t scaling */ //set_pt_scale(&md,0,0,T_SCALE_BERENDSEN,100.0); -- 2.20.1