//set_potential2b(&md,tersoff_mult_2bp,&tp);
//set_potential2b_post(&md,tersoff_mult_post_2bp,&tp);
//set_potential3b(&md,tersoff_mult_3bp,&tp);
//set_potential2b(&md,tersoff_mult_2bp,&tp);
//set_potential2b_post(&md,tersoff_mult_post_2bp,&tp);
//set_potential3b(&md,tersoff_mult_3bp,&tp);
- set_potential2b(&md,lennard_jones,&lj);
- //set_potential2b(&md,harmonic_oscillator,&ho);
+ //set_potential2b(&md,lennard_jones,&lj);
+ set_potential2b(&md,harmonic_oscillator,&ho);
- set_cutoff(&md,2*LC_SI*0.5*sqrt(1.5));
+ //set_cutoff(&md,2*LC_SI*0.5*sqrt(1.5));
+ set_cutoff(&md,1.1*LC_SI);
lj.uc=lj.epsilon4*(lj.sigma12/pow(md.cutoff,12.0)-lj.sigma6/pow(md.cutoff,6));
/* harmonic oscillator */
lj.uc=lj.epsilon4*(lj.sigma12/pow(md.cutoff,12.0)-lj.sigma6/pow(md.cutoff,6));
/* harmonic oscillator */
- set_dim(&md,8*LC_SI*0.5*sqrt(1.5),8*LC_SI*0.5*sqrt(1.5),8*LC_SI*0.5*sqrt(1.5),TRUE);
+ //set_dim(&md,8*LC_SI*0.5*sqrt(1.5),8*LC_SI*0.5*sqrt(1.5),8*LC_SI*0.5*sqrt(1.5),TRUE);
+ set_dim(&md,8*LC_SI,8*LC_SI,8*LC_SI,TRUE);
/* set periodic boundary conditions in all directions */
set_pbc(&md,TRUE,TRUE,TRUE);
/* create the lattice / place atoms */
/* set periodic boundary conditions in all directions */
set_pbc(&md,TRUE,TRUE,TRUE);
/* create the lattice / place atoms */
- create_lattice(&md,FCC,LC_SI*0.5*sqrt(1.5),SI,M_SI,
+ create_lattice(&md,CUBIC,LC_SI,SI,M_SI,
//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,
//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,
- set_nn_dist(&md,0.25*sqrt(3.0)*LC_SI); /* diamond ! */
+ //set_nn_dist(&md,0.25*sqrt(3.0)*LC_SI); /* diamond ! */
+ set_nn_dist(&md,LC_SI);