- //memset(&v,0,sizeof(t_3dvec));
- //r.y=0;
- //r.z=0;
- //r.x=0.23*sqrt(3.0)*LC_SI/2.0;
- //add_atom(&md,SI,M_SI,0,ATOM_ATTR_2BP,&r,&v);
- //r.x=-r.x;
- //add_atom(&md,SI,M_SI,0,ATOM_ATTR_2BP,&r,&v);
- create_lattice(&md,DIAMOND,LC_SI,SI,M_SI,ATOM_ATTR_2BP,0,4,4,4);
+ //create_lattice(&md,DIAMOND,LC_SI,SI,M_SI,
+ // ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
+ // //ATOM_ATTR_2BP|ATOM_ATTR_HB,
+ // 0,5,5,5);
+
+ /* testing configuration */
+ r.x=-0.55*0.25*sqrt(3.0)*LC_SI; v.x=0;
+ r.y=0; v.y=0;
+ r.z=0; v.z=0;
+ add_atom(&md,SI,M_SI,0,ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,&r,&v);
+ r.x=+0.55*0.25*sqrt(3.0)*LC_SI; v.x=0;
+ r.y=0; v.y=0;
+ r.z=0; v.z=0;
+ add_atom(&md,SI,M_SI,0,ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,&r,&v);