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,3*LC_SI,3*LC_SI,3*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);
+ 0,3,3,3);
/* setting a nearest neighbour distance for the moldyn checks */
set_nn_dist(&md,sqrt(3.0)*LC_SI/4.0); /* diamond ! */
/* create the simulation schedule */
printf("[sic] adding schedule\n");
- moldyn_add_schedule(&md,100,1.0e-15);
+ moldyn_add_schedule(&md,10,1.0e-15);
/* activate logging */
printf("[sic] activate logging\n");