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_C_ALBE,6*LC_C_ALBE,6*LC_C_ALBE,TRUE);
- //set_dim(&md,6*LC_SIC_ALBE,6*LC_SIC_ALBE,6*LC_SIC_ALBE,TRUE);
+#ifdef ALBE
+ //set_dim(&md,8*ALBE_LC_SI,8*ALBE_LC_SI,8*ALBE_LC_SI,TRUE);
+ //set_dim(&md,8*ALBE_LC_C,8*ALBE_LC_C,8*ALBE_LC_C,TRUE);
+ set_dim(&md,8*ALBE_LC_SIC,8*ALBE_LC_SIC,8*ALBE_LC_SIC,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);
+ //set_dim(&md,8*LC_SI,8*LC_SI,8*LC_SI,TRUE);
+ //set_dim(&md,8*LC_C,8*LC_C,8*LC_C,TRUE);
+ set_dim(&md,8*TM_LC_SIC,8*TM_LC_SIC,8*TM_LC_SIC,TRUE);
#endif
/* set periodic boundary conditions in all directions */
set_pbc(&md,TRUE,TRUE,TRUE);
/* create the lattice / place atoms */
-#ifdef ALBLE
- create_lattice(&md,DIAMOND,LC_SI_ALBE,SI,M_SI,
+#ifdef ALBE
+ //create_lattice(&md,DIAMOND,ALBE_LC_SI,SI,M_SI,
+ //create_lattice(&md,DIAMOND,ALBE_LC_C,C,M_C,
#else
- create_lattice(&md,DIAMOND,LC_SI,SI,M_SI,
- //create_lattice(&md,DIAMOND,LC_C_ALBE,C,M_C,
+ //create_lattice(&md,DIAMOND,LC_SI,SI,M_SI,
#endif
- ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
+ // ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
// ATOM_ATTR_2BP|ATOM_ATTR_HB,
- 0,6,6,6,NULL);
- // 1,6,6,6,NULL);
+ // 0,8,8,8,NULL);
+ // 1,8,8,8,NULL);
- /* create centered zinc blende lattice */
- /*
- r.x=0.5*0.25*LC_SIC_ALBE; r.y=r.x; r.z=r.x;
- create_lattice(&md,FCC,LC_SIC_ALBE,SI,M_SI,
+ /* create zinkblende structure */
+ /**/
+#ifdef ALBE
+ r.x=0.5*0.25*ALBE_LC_SIC; r.y=r.x; r.z=r.x;
+ create_lattice(&md,FCC,ALBE_LC_SIC,SI,M_SI,
ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
- 0,6,6,6,&r);
- r.x+=0.25*LC_SIC_ALBE; r.y=r.x; r.z=r.x;
- create_lattice(&md,FCC,LC_SIC_ALBE,C,M_C,
+ 0,8,8,8,&r);
+ r.x+=0.25*ALBE_LC_SIC; r.y=r.x; r.z=r.x;
+ create_lattice(&md,FCC,ALBE_LC_SIC,C,M_C,
ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
- 1,6,6,6,&r);
- */
+ 1,8,8,8,&r);
+#else
+ r.x=0.5*0.25*TM_LC_SIC; r.y=r.x; r.z=r.x;
+ create_lattice(&md,FCC,TM_LC_SIC,SI,M_SI,
+ ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
+ 0,8,8,8,&r);
+ r.x+=0.25*TM_LC_SIC; r.y=r.x; r.z=r.x;
+ create_lattice(&md,FCC,TM_LC_SIC,C,M_C,
+ ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
+ 1,8,8,8,&r);
+#endif
+ /**/
+ /* check for right atom placing */
moldyn_bc_check(&md);
/* testing configuration */
set_temperature(&md,atof(argv[2])+273.0);
set_pressure(&md,BAR);
+ /* set amount of steps to skip before average calc */
+ set_mean_skip(&md,500);
+
/* 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);
+ //set_pt_scale(&md,0,0,T_SCALE_dIRECT,1.0);
//set_pt_scale(&md,P_SCALE_BERENDSEN,0.001,0,0);
/* initial thermal fluctuations of particles (in equilibrium) */
/* create the simulation schedule */
/* initial configuration */
- moldyn_add_schedule(&md,3000,1.0);
+ moldyn_add_schedule(&md,10000,1.0);
//moldyn_add_schedule(&md,1000,1.0);
//moldyn_add_schedule(&md,1000,1.0);
//moldyn_add_schedule(&md,1000,1.0);
* integration of newtons equations
*/
moldyn_integrate(&md);
-#ifdef DEBUG
+#ifdef dEBUG
return 0;
#endif
* post processing the data
*/
- /* response functions expressed by energy fluctuations */
- calc_fluctuations(1000.0,2999.0,&md);
- get_heat_capacity(&md);
-
/* close */
moldyn_shutdown(&md);