albe_mult_complete_params(&ap);
/* set (initial) dimensions of simulation volume */
+#ifdef ALBLE
set_dim(&md,6*LC_SI_ALBE,6*LC_SI_ALBE,6*LC_SI_ALBE,TRUE);
- //set_dim(&md,6*LC_SI,6*LC_SI,6*LC_SI,TRUE);
//set_dim(&md,6*LC_C_ALBE,6*LC_C_ALBE,6*LC_C_ALBE,TRUE);
- //set_dim(&md,6*LC_C,6*LC_C,6*LC_C,TRUE);
//set_dim(&md,6*LC_SIC_ALBE,6*LC_SIC_ALBE,6*LC_SIC_ALBE,TRUE);
+#else
+ set_dim(&md,6*LC_SI,6*LC_SI,6*LC_SI,TRUE);
+ //set_dim(&md,6*LC_C,6*LC_C,6*LC_C,TRUE);
+#endif
/* set periodic boundary conditions in all directions */
set_pbc(&md,TRUE,TRUE,TRUE);
/* create the lattice / place atoms */
- //create_lattice(&md,DIAMOND,LC_SI,SI,M_SI,
- //create_lattice(&md,DIAMOND,LC_C_ALBE,C,M_C,
+#ifdef ALBLE
create_lattice(&md,DIAMOND,LC_SI_ALBE,SI,M_SI,
+#else
+ create_lattice(&md,DIAMOND,LC_SI,SI,M_SI,
+ //create_lattice(&md,DIAMOND,LC_C_ALBE,C,M_C,
+#endif
ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
// ATOM_ATTR_2BP|ATOM_ATTR_HB,
0,6,6,6,NULL);
set_pressure(&md,BAR);
/* set p/t scaling */
+ //set_pt_scale(&md,0,0,T_SCALE_BERENDSEN,100.0);
//set_pt_scale(&md,P_SCALE_BERENDSEN,0.001,
// T_SCALE_BERENDSEN,100.0);
//set_pt_scale(&md,0,0,T_SCALE_DIRECT,1.0);
/* create the simulation schedule */
/* initial configuration */
- moldyn_add_schedule(&md,10000,1.0);
+ moldyn_add_schedule(&md,3000,1.0);
//moldyn_add_schedule(&md,1000,1.0);
//moldyn_add_schedule(&md,1000,1.0);
//moldyn_add_schedule(&md,1000,1.0);
* post processing the data
*/
- /* response functions expressed by energy fluctuations */
- calc_fluctuations(1000.0,9999.0,&md);
- get_heat_capacity(&md);
-
/* close */
moldyn_shutdown(&md);