X-Git-Url: https://hackdaworld.org/gitweb/?p=physik%2Fposic.git;a=blobdiff_plain;f=sic.c;h=73b2935d1633dd1e2de111cde4f4f4cc91892a35;hp=3c815bac57a9ce9d0325bb4e43523177e25ad79e;hb=a70de3dccbf0a01c39c2643818ec86c0b465caba;hpb=acdd9a6aa72f3692ccd03cc0df20e3d60555f555 diff --git a/sic.c b/sic.c index 3c815ba..73b2935 100644 --- a/sic.c +++ b/sic.c @@ -13,6 +13,7 @@ /* potential */ #include "potentials/harmonic_oscillator.h" #include "potentials/lennard_jones.h" +#include "potentials/albe.h" #ifdef TERSOFF_ORIG #include "potentials/tersoff_orig.h" @@ -84,6 +85,7 @@ int main(int argc,char **argv) { t_lj_params lj; t_ho_params ho; t_tersoff_mult_params tp; + t_albe_mult_params ap; /* atom injection counter */ int inject; @@ -105,6 +107,12 @@ int main(int argc,char **argv) { set_potential3b_j1(&md,tersoff_mult_2bp); set_potential3b_k1(&md,tersoff_mult_3bp); set_potential3b_j2(&md,tersoff_mult_post_2bp); +#elif ALBE + set_potential1b(&md,albe_mult_1bp); + set_potential3b_j1(&md,albe_mult_3bp_j1); + set_potential3b_k1(&md,albe_mult_3bp_k1); + set_potential3b_j2(&md,albe_mult_3bp_j2); + set_potential3b_k2(&md,albe_mult_3bp_k2); #else set_potential3b_j1(&md,tersoff_mult_3bp_j1); set_potential3b_k1(&md,tersoff_mult_3bp_k1); @@ -113,12 +121,18 @@ int main(int argc,char **argv) { #endif //set_potential2b(&md,lennard_jones); //set_potential2b(&md,harmonic_oscillator); + +#ifdef ALBE + set_potential_params(&md,&ap); +#else set_potential_params(&md,&tp); +#endif //set_potential_params(&md,&lj); //set_potential_params(&md,&ho); /* cutoff radius */ - set_cutoff(&md,TM_S_SI); + set_cutoff(&md,ALBE_S_SI); + //set_cutoff(&md,TM_S_SI); //set_cutoff(&md,LC_SI*sqrt(3.0)); //set_cutoff(&md,2.0*LC_SI); @@ -169,9 +183,47 @@ int main(int argc,char **argv) { tersoff_mult_complete_params(&tp); + /* + * albe mult potential parameters for SiC + */ + ap.S[0]=ALBE_S_SI; + ap.R[0]=ALBE_R_SI; + ap.A[0]=ALBE_A_SI; + ap.B[0]=ALBE_B_SI; + ap.r0[0]=ALBE_R0_SI; + ap.lambda[0]=ALBE_LAMBDA_SI; + ap.mu[0]=ALBE_MU_SI; + ap.gamma[0]=ALBE_GAMMA_SI; + ap.c[0]=ALBE_C_SI; + ap.d[0]=ALBE_D_SI; + ap.h[0]=ALBE_H_SI; + + ap.S[1]=ALBE_S_C; + ap.R[1]=ALBE_R_C; + ap.A[1]=ALBE_A_C; + ap.B[1]=ALBE_B_C; + ap.r0[1]=ALBE_R0_C; + ap.lambda[1]=ALBE_LAMBDA_C; + ap.mu[1]=ALBE_MU_C; + ap.gamma[1]=ALBE_GAMMA_C; + ap.c[1]=ALBE_C_C; + ap.d[1]=ALBE_D_C; + ap.h[1]=ALBE_H_C; + + ap.Smixed=ALBE_S_SIC; + ap.Rmixed=ALBE_R_SIC; + ap.Amixed=ALBE_A_SIC; + ap.Bmixed=ALBE_B_SIC; + ap.r0_mixed=ALBE_R0_SIC; + ap.lambda_m=ALBE_LAMBDA_SIC; + ap.mu_m=ALBE_MU_SIC; + + albe_mult_complete_params(&ap); + /* set (initial) dimensions of simulation volume */ - //set_dim(&md,6*LC_SI,6*LC_SI,6*LC_SI,TRUE); - set_dim(&md,6*TM_LC_3C_SIC,6*TM_LC_3C_SIC,6*TM_LC_3C_SIC,TRUE); + set_dim(&md,6*LC_SI,6*LC_SI,6*LC_SI,TRUE); + //set_dim(&md,6*LC_C,6*LC_C,6*LC_C,TRUE); + //set_dim(&md,6*TM_LC_3C_SIC,6*TM_LC_3C_SIC,6*TM_LC_3C_SIC,TRUE); /* set periodic boundary conditions in all directions */ set_pbc(&md,TRUE,TRUE,TRUE); @@ -179,21 +231,23 @@ int main(int argc,char **argv) { /* create the lattice / place atoms */ //create_lattice(&md,CUBIC,LC_SI,SI,M_SI, //create_lattice(&md,FCC,LC_SI,SI,M_SI, - //create_lattice(&md,DIAMOND,LC_SI,SI,M_SI, + create_lattice(&md,DIAMOND,LC_SI,SI,M_SI, //create_lattice(&md,DIAMOND,LC_C,C,M_C, - // ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB, + ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB, // ATOM_ATTR_2BP|ATOM_ATTR_HB, + 0,6,6,6,NULL); // 1,6,6,6,NULL); /* create centered zinc blende lattice */ - r.x=0.5*0.25*TM_LC_3C_SIC; r.y=r.x; r.z=r.x; - create_lattice(&md,FCC,TM_LC_3C_SIC,SI,M_SI, - ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB, - 0,6,6,6,&r); - r.x+=0.25*TM_LC_3C_SIC; r.y=r.x; r.z=r.x; - create_lattice(&md,FCC,TM_LC_3C_SIC,C,M_C, - ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB, - 1,6,6,6,&r); + //r.x=0.5*0.25*TM_LC_3C_SIC; r.y=r.x; r.z=r.x; + //create_lattice(&md,FCC,TM_LC_3C_SIC,SI,M_SI, + // ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB, + // 0,6,6,6,&r); + //r.x+=0.25*TM_LC_3C_SIC; r.y=r.x; r.z=r.x; + //create_lattice(&md,FCC,TM_LC_3C_SIC,C,M_C, + // ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB, + // 1,6,6,6,&r); + moldyn_bc_check(&md); /* testing configuration */ @@ -243,7 +297,7 @@ int main(int argc,char **argv) { /* create the simulation schedule */ /* initial configuration */ - moldyn_add_schedule(&md,1000,1.0); + moldyn_add_schedule(&md,100,1.0); /* adding atoms */ //for(inject=0;inject