2 * sic.c - investigation of the sic precipitation process of silicon carbide
4 * author: Frank Zirkelbach <frank.zirkelbach@physik.uni-augsburg.de>
11 #include "math/math.h"
12 #include "init/init.h"
13 #include "visual/visual.h"
17 int main(int argc,char **argv) {
18 /* main moldyn structure */
21 /* potential parameters */
24 t_tersoff_mult_params tp;
26 /* initialize moldyn */
27 printf("[sic] moldyn init\n");
28 moldyn_init(&md,argc,argv);
30 /* choose integration algorithm */
31 printf("[sic] setting integration algorithm\n");
32 set_int_alg(&md,MOLDYN_INTEGRATE_VERLET);
34 /* choose potential */
35 printf("[sic] selecting potential\n");
36 set_potential1b(&md,tersoff_mult_1bp,&tp);
37 set_potential2b(&md,tersoff_mult_2bp,&tp);
38 set_potential3b(&md,tersoff_mult_3bp,&tp);
39 //set_potential2b(&md,lennard_jones,&lj);
42 * potential parameters
46 lj.sigma6=LJ_SIGMA_SI*LJ_SIGMA_SI*LJ_SIGMA_SI;
48 lj.sigma12=lj.sigma6*lj.sigma6;
49 lj.epsilon4=4.0*LJ_EPSILON_SI;
51 /* harmonic oscillator */
52 ho.equilibrium_distance=0.25*sqrt(3.0)*LC_SI;
56 * tersoff mult potential parameters for SiC
62 tp.lambda[0]=TM_LAMBDA_SI;
64 tp.beta[0]=TM_BETA_SI;
74 tp.lambda[1]=TM_LAMBDA_C;
83 tersoff_mult_complete_params(&tp);
86 printf("[sic] setting cutoff radius\n");
87 set_cutoff(&md,TM_S_SI);
89 /* set (initial) dimensions of simulation volume */
90 printf("[sic] setting dimensions\n");
91 set_dim(&md,4*LC_SI,4*LC_SI,4*LC_SI,TRUE);
93 /* set periodic boundary conditions in all directions */
94 printf("[sic] setting periodic boundary conditions\n");
95 set_pbc(&md,TRUE,TRUE,TRUE);
97 /* create the lattice / place atoms */
98 printf("[sic] creating atoms\n");
99 create_lattice(&md,DIAMOND,LC_SI,SI,M_SI,
100 ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
101 //ATOM_ATTR_2BP|ATOM_ATTR_HB,
104 /* setting a nearest neighbour distance for the moldyn checks */
105 set_nn_dist(&md,sqrt(3.0)*LC_SI/4.0); /* diamond ! */
107 /* set temperature */
108 printf("[sic] setting temperature\n");
109 set_temperature(&md,273.0);
111 /* initial thermal fluctuations of particles */
112 printf("[sic] thermal init\n");
115 /* create the simulation schedule */
116 printf("[sic] adding schedule\n");
117 moldyn_add_schedule(&md,100,1.0e-15);
119 /* activate logging */
120 printf("[sic] activate logging\n");
121 moldyn_set_log(&md,LOG_TOTAL_ENERGY,"saves/test-energy",1);
122 moldyn_set_log(&md,VISUAL_STEP,"saves/test-visual",1);
125 * let's do the actual md algorithm now
127 * integration of newtons equations
130 printf("[sic] integration start, go get a coffee ...\n");
131 moldyn_integrate(&md);
135 printf("[sic] shutdown\n");
136 moldyn_shutdown(&md);