X-Git-Url: https://hackdaworld.org/cgi-bin/gitweb.cgi?a=blobdiff_plain;f=sic.c;h=30de32874025ff60b8dfae01224730c95032c037;hb=25c22fe95e80365056c6a7fadc548119360ca8ce;hp=73b2935d1633dd1e2de111cde4f4f4cc91892a35;hpb=a70de3dccbf0a01c39c2643818ec86c0b465caba;p=physik%2Fposic.git diff --git a/sic.c b/sic.c index 73b2935..30de328 100644 --- a/sic.c +++ b/sic.c @@ -35,6 +35,12 @@ int hook(void *moldyn,void *hook_params) { md=moldyn; +// vortrag +set_temperature(moldyn,(4-md->schedule.count)*1000.0); +set_pt_scale(md,0,0,T_SCALE_BERENDSEN,100.0); + +return 0; + printf("\nschedule hook: "); if(!(md->schedule.count%2)) { @@ -82,8 +88,6 @@ int main(int argc,char **argv) { t_moldyn md; /* potential parameters */ - t_lj_params lj; - t_ho_params ho; t_tersoff_mult_params tp; t_albe_mult_params ap; @@ -102,56 +106,36 @@ int main(int argc,char **argv) { set_int_alg(&md,MOLDYN_INTEGRATE_VERLET); /* choose potential */ - set_potential1b(&md,tersoff_mult_1bp); -#ifdef TERSOFF_ORIG - 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); +#ifdef ALBE 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_potential1b(&md,tersoff_mult_1bp); set_potential3b_j1(&md,tersoff_mult_3bp_j1); set_potential3b_k1(&md,tersoff_mult_3bp_k1); set_potential3b_j2(&md,tersoff_mult_3bp_j2); set_potential3b_k2(&md,tersoff_mult_3bp_k2); #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 */ +#ifdef ALBE 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); +#else + set_cutoff(&md,TM_S_SI); +#endif /* * potential parameters */ - /* lennard jones */ - lj.sigma6=LJ_SIGMA_SI*LJ_SIGMA_SI*LJ_SIGMA_SI; - lj.sigma6*=lj.sigma6; - lj.sigma12=lj.sigma6*lj.sigma6; - lj.epsilon4=4.0*LJ_EPSILON_SI; - lj.uc=lj.epsilon4*(lj.sigma12/pow(md.cutoff,12.0)-lj.sigma6/pow(md.cutoff,6)); - - /* harmonic oscillator */ - ho.equilibrium_distance=0.25*sqrt(3.0)*LC_SI; - //ho.equilibrium_distance=LC_SI; - ho.spring_constant=LJ_EPSILON_SI; - /* * tersoff mult potential parameters for SiC */ @@ -217,37 +201,63 @@ int main(int argc,char **argv) { ap.r0_mixed=ALBE_R0_SIC; ap.lambda_m=ALBE_LAMBDA_SIC; ap.mu_m=ALBE_MU_SIC; + ap.gamma_m=ALBE_GAMMA_SIC; + ap.c_mixed=ALBE_C_SIC; + ap.d_mixed=ALBE_D_SIC; + ap.h_mixed=ALBE_H_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*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); +#ifdef ALBLE + //set_dim(&md,8*ALBE_LC_SI,8*ALBE_LC_SI,8*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); +#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); +#endif /* set periodic boundary conditions in all directions */ set_pbc(&md,TRUE,TRUE,TRUE); /* 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_C,C,M_C, - ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB, +#ifdef ALBLE + //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, +#endif + // 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); + // 0,8,8,8,NULL); + // 1,8,8,8,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); + /* create zinkblende structure */ + /**/ +#ifdef ALBE + 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); + 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); +#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); + 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); +#endif + /**/ + /* check for right atom placing */ moldyn_bc_check(&md); /* testing configuration */ @@ -286,7 +296,11 @@ int main(int argc,char **argv) { set_temperature(&md,atof(argv[2])+273.0); set_pressure(&md,BAR); + /* set amount of steps to skip before average calc */ + set_mean_skip(&md,500); + /* set p/t scaling */ + //set_pt_scale(&md,0,0,T_SCALE_BERENDSEN,100.0); //set_pt_scale(&md,P_SCALE_BERENDSEN,0.001, // T_SCALE_BERENDSEN,100.0); //set_pt_scale(&md,0,0,T_SCALE_DIRECT,1.0); @@ -297,7 +311,12 @@ int main(int argc,char **argv) { /* create the simulation schedule */ /* initial configuration */ - moldyn_add_schedule(&md,100,1.0); + moldyn_add_schedule(&md,1500,1.0); + //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