printf("[sic] selecting potential\n");
set_potential1b(&md,tersoff_mult_1bp,&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);
tp.n[1]=TM_N_C;
tp.c[1]=TM_C_C;
tp.d[1]=TM_D_C;
+ tp.h[1]=TM_H_C;
tp.chi=TM_CHI_SIC;
/* set (initial) dimensions of simulation volume */
printf("[sic] setting dimensions\n");
- set_dim(&md,4*LC_SI,4*LC_SI,4*LC_SI,TRUE);
+ set_dim(&md,5*LC_SI,5*LC_SI,5*LC_SI,TRUE);
/* set periodic boundary conditions in all directions */
printf("[sic] setting periodic boundary conditions\n");
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,
- 0,4,4,4);
+ 0,5,5,5);
/* setting a nearest neighbour distance for the moldyn checks */
- set_nn_dist(&md,sqrt(3.0)*LC_SI/4.0); /* diamond ! */
+ set_nn_dist(&md,0.25*sqrt(3.0)*LC_SI); /* diamond ! */
/* set temperature */
printf("[sic] setting temperature\n");
+ //set_temperature(&md,273.0+450.0);
set_temperature(&md,0.0);
/* set p/t scaling */