From: hackbard Date: Tue, 2 Oct 2007 13:43:48 +0000 (+0200) Subject: more defines, current sic.c for calculationg interstitial formation X-Git-Url: https://hackdaworld.org/gitweb/?a=commitdiff_plain;h=0d2926a23ea7bbf7654da88770c827ad041357a5;p=physik%2Fposic.git more defines, current sic.c for calculationg interstitial formation energies --- diff --git a/sic.c b/sic.c index 749600f..7855cc2 100644 --- a/sic.c +++ b/sic.c @@ -21,27 +21,34 @@ #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 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 RELAX_S 20 -#define LCNTX 50 -#define LCNTY 50 -#define LCNTZ 50 -#define PRERUN 1000 -#define POSTRUN 10000 +#define LCNTX 5 +#define LCNTY 5 +#define LCNTZ 5 +#define PRERUN 10 +#define POSTRUN 2000 -#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_V 100 +#define LOG_V 20 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) { - 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;ja_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; } @@ -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*LC_SI,LCNT*LC_SI,LCNT*LC_SI,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 @@ -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,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,