lj.sigma12=lj.sigma6*lj.sigma6;
lj.epsilon4=4.0*LJ_EPSILON_SI;
ho.equilibrium_distance=0.25*sqrt(3.0)*LC_SI;
lj.sigma12=lj.sigma6*lj.sigma6;
lj.epsilon4=4.0*LJ_EPSILON_SI;
ho.equilibrium_distance=0.25*sqrt(3.0)*LC_SI;
md.count=create_lattice(DIAMOND,SI,M_SI,LC_SI,a,b,c,&(md.atom));
printf("created silicon lattice (#atoms = %d)\n",md.count);
#else
md.count=create_lattice(DIAMOND,SI,M_SI,LC_SI,a,b,c,&(md.atom));
printf("created silicon lattice (#atoms = %d)\n",md.count);
#else
+
+ md.atom[2].r.x=0.5*(a-1)*LC_SI;
+ md.atom[2].r.y=0.5*(b-1)*LC_SI;
+ md.atom[2].r.z=0;
+ md.atom[2].element=C;
+ md.atom[2].mass=M_C;
+
+ //md.atom[3].r.x=0.5*(a-1)*LC_SI;
+ //md.atom[3].r.y=0;
+ //md.atom[3].r.z=0;
+ //md.atom[3].element=SI;
+ //md.atom[3].mass=M_SI;
printf("estimated accurate time step: %.30f [s]\n",
estimate_time_step(&md,3.0,md.t));
printf("estimated accurate time step: %.30f [s]\n",
estimate_time_step(&md,3.0,md.t));