t_moldyn md;
+ t_lj_params lj;
+ t_ho_params ho;
+ t_tersoff_mult_params tp;
+
int a,b,c;
double e;
double help;
t_3dvec p;
- t_lj_params lj;
- t_ho_params ho;
-
/*
* moldyn init
*
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=3;
+ md.count=2;
md.atom=malloc(md.count*sizeof(t_atom));
- md.atom[0].r.x=0.21*sqrt(3.0)*LC_SI/2.0;
+ md.atom[0].r.x=0.23*sqrt(3.0)*LC_SI/2.0;
md.atom[0].r.y=0;
md.atom[0].r.z=0;
md.atom[0].element=SI;
md.atom[1].element=SI;
md.atom[1].mass=M_SI;
- 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[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;