vis.dim.y=b*LC_SI;
vis.dim.z=c*LC_SI;
- /* init lattice
+ /* init lattice */
printf("placing silicon atoms ... ");
count=create_lattice(DIAMOND,SI,M_SI,LC_SI,a,b,c,&si);
- printf("(%d) ok!\n",count); */
- /* testing purpose */
+ printf("(%d) ok!\n",count);
+ /* testing purpose
count=2;
si=malloc(2*sizeof(t_atom));
- si[0].r.x=0.35*sqrt(3.0)*LC_SI/2.0;
+ si[0].r.x=0.23*sqrt(3.0)*LC_SI/2.0;
si[0].r.y=0;
si[0].r.z=0;
si[0].element=SI;
si[1].r.z=0;
si[1].element=SI;
si[1].mass=M_SI;
- /* */
+ */
/* moldyn init (now si is a valid address) */
md.count=count;
md.visual=&vis;
printf("setting thermal fluctuations (T=%f K)\n",md.t);
- //thermal_init(&md,&random,count);
- for(a=0;a<count;a++) v3_zero(&(si[0].v));
- //v3_zero(&(si[0].v));
- //v3_zero(&(si[1].v));
+ thermal_init(&md,&random,count);
+ //for(a=0;a<count;a++) v3_zero(&(si[0].v));
/* check kinetic energy */
help=lj.sigma6*lj.sigma6;
lj.sigma6*=help;
lj.sigma12=lj.sigma6*lj.sigma6;
- lj.epsilon=LJ_EPSILON_SI;
+ lj.epsilon4=4.0*LJ_EPSILON_SI;
ho.equilibrium_distance=0.25*sqrt(3.0)*LC_SI;
- ho.spring_constant=LJ_EPSILON_SI;
+ ho.spring_constant=4.0*LJ_EPSILON_SI;
u=get_e_pot(&md);