2 * sic.c - investigation of the sic precipitation process of silicon carbide
4 * author: Frank Zirkelbach <frank.zirkelbach@physik.uni-augsburg.de>
14 int main(int argc,char **argv) {
15 /* main moldyn structure */
18 /* potential parameters */
21 t_tersoff_mult_params tp;
26 /* testing location & velocity vector */
30 tau=1.0e-15; /* delta t = 1 fs */
32 /* initialize moldyn */
33 printf("[sic] moldyn init\n");
34 moldyn_init(&md,argc,argv);
36 /* choose integration algorithm */
37 printf("[sic] setting integration algorithm\n");
38 set_int_alg(&md,MOLDYN_INTEGRATE_VERLET);
40 /* choose potential */
41 printf("[sic] selecting potential\n");
42 set_potential1b(&md,tersoff_mult_1bp,&tp);
43 set_potential2b(&md,tersoff_mult_2bp,&tp);
44 set_potential2b_post(&md,tersoff_mult_post_2bp,&tp);
45 set_potential3b(&md,tersoff_mult_3bp,&tp);
46 //set_potential2b(&md,lennard_jones,&lj);
49 * potential parameters
53 lj.sigma6=LJ_SIGMA_SI*LJ_SIGMA_SI*LJ_SIGMA_SI;
55 lj.sigma12=lj.sigma6*lj.sigma6;
56 lj.epsilon4=4.0*LJ_EPSILON_SI;
58 /* harmonic oscillator */
59 ho.equilibrium_distance=0.25*sqrt(3.0)*LC_SI;
63 * tersoff mult potential parameters for SiC
69 tp.lambda[0]=TM_LAMBDA_SI;
71 tp.beta[0]=TM_BETA_SI;
81 tp.lambda[1]=TM_LAMBDA_C;
91 tersoff_mult_complete_params(&tp);
94 printf("[sic] setting cutoff radius\n");
95 set_cutoff(&md,TM_S_SI);
96 //set_cutoff(&md,2*LC_SI);
98 /* set (initial) dimensions of simulation volume */
99 printf("[sic] setting dimensions\n");
100 set_dim(&md,5*LC_SI,5*LC_SI,5*LC_SI,TRUE);
102 /* set periodic boundary conditions in all directions */
103 printf("[sic] setting periodic boundary conditions\n");
104 set_pbc(&md,TRUE,TRUE,TRUE);
106 /* create the lattice / place atoms */
107 printf("[sic] creating atoms\n");
108 create_lattice(&md,DIAMOND,LC_SI,SI,M_SI,
109 ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
111 moldyn_bc_check(&md);
113 /* testing configuration */
117 //add_atom(&md,SI,M_SI,0,
118 // ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
120 //r.x=-2.45/2; v.x=0;
123 //add_atom(&md,SI,M_SI,0,
124 // ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
127 /* setting a nearest neighbour distance for the moldyn checks */
128 set_nn_dist(&md,0.25*sqrt(3.0)*LC_SI); /* diamond ! */
130 /* set temperature */
131 printf("[sic] setting temperature\n");
132 set_temperature(&md,273.0+1410.0);
133 //set_temperature(&md,273.0+450.0);
134 //set_temperature(&md,273.0);
135 //set_temperature(&md,1.0);
136 //set_temperature(&md,0.0);
139 printf("[sic] setting pressure\n");
140 set_pressure(&md,ATM);
142 /* set p/t scaling */
143 printf("[sic] set p/t scaling\n");
144 //set_pt_scale(&md,P_SCALE_BERENDSEN,100.0,
145 // T_SCALE_BERENDSEN,100.0);
147 /* initial thermal fluctuations of particles (in equilibrium) */
148 printf("[sic] thermal init\n");
149 thermal_init(&md,TRUE);
151 /* create the simulation schedule */
152 printf("[sic] adding schedule\n");
153 moldyn_add_schedule(&md,100001,1.0);
155 /* activate logging */
156 printf("[sic] activate logging\n");
157 moldyn_set_log_dir(&md,"saves/si_melting_point");
158 moldyn_set_log(&md,LOG_TOTAL_ENERGY,200);
159 moldyn_set_log(&md,VISUAL_STEP,200);
162 * let's do the actual md algorithm now
164 * integration of newtons equations
167 printf("[sic] integration start, go get a coffee ...\n");
168 moldyn_integrate(&md);
172 printf("[sic] shutdown\n");
173 moldyn_shutdown(&md);