/* potential */
#include "potentials/harmonic_oscillator.h"
#include "potentials/lennard_jones.h"
+
+#ifdef TERSOFF_ORIG
+#include "potentials/tersoff_orig.h"
+#else
#include "potentials/tersoff.h"
-//#include "potentials/tersoff_orig.h"
+#endif
#define INJECT 1
#define NR_ATOMS 4
/* choose potential */
set_potential1b(&md,tersoff_mult_1bp);
- set_potential2b(&md,tersoff_mult_2bp);
- //set_potential3b_j1(&md,tersoff_mult_2bp);
- //set_potential3b_k1(&md,tersoff_mult_3bp);
- //set_potential3b_j3(&md,tersoff_mult_post_2bp);
+#ifdef TERSOFF_ORIG
+ set_potential3b_j1(&md,tersoff_mult_2bp);
+ set_potential3b_k1(&md,tersoff_mult_3bp);
+ set_potential3b_j2(&md,tersoff_mult_post_2bp);
+#else
set_potential3b_j1(&md,tersoff_mult_3bp_j1);
set_potential3b_k1(&md,tersoff_mult_3bp_k1);
set_potential3b_j2(&md,tersoff_mult_3bp_j2);
set_potential3b_k2(&md,tersoff_mult_3bp_k2);
+#endif
//set_potential2b(&md,lennard_jones);
//set_potential2b(&md,harmonic_oscillator);
set_potential_params(&md,&tp);
tersoff_mult_complete_params(&tp);
/* set (initial) dimensions of simulation volume */
- set_dim(&md,6*LC_SI,6*LC_SI,6*LC_SI,TRUE);
+ //set_dim(&md,6*LC_SI,6*LC_SI,6*LC_SI,TRUE);
+ set_dim(&md,6*TM_LC_3C_SIC,6*TM_LC_3C_SIC,6*TM_LC_3C_SIC,TRUE);
/* set periodic boundary conditions in all directions */
set_pbc(&md,TRUE,TRUE,TRUE);
/* create the lattice / place atoms */
//create_lattice(&md,CUBIC,LC_SI,SI,M_SI,
//create_lattice(&md,FCC,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,
+ //create_lattice(&md,DIAMOND,LC_SI,SI,M_SI,
+ //create_lattice(&md,DIAMOND,LC_C,C,M_C,
+ // ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
// ATOM_ATTR_2BP|ATOM_ATTR_HB,
- 0,6,6,6);
+ // 1,6,6,6,NULL);
+
+ /* create centered zinc blende lattice */
+ r.x=0.5*0.25*TM_LC_3C_SIC; r.y=r.x; r.z=r.x;
+ create_lattice(&md,FCC,TM_LC_3C_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*TM_LC_3C_SIC; r.y=r.x; r.z=r.x;
+ create_lattice(&md,FCC,TM_LC_3C_SIC,C,M_C,
+ ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
+ 1,6,6,6,&r);
moldyn_bc_check(&md);
/* testing configuration */
/* create the simulation schedule */
/* initial configuration */
- moldyn_add_schedule(&md,10000,1.0);
+ moldyn_add_schedule(&md,1000,1.0);
/* adding atoms */
//for(inject=0;inject<INJECT;inject++) {
// /* injecting atom and run with enabled t scaling */
moldyn_set_log(&md,LOG_TOTAL_ENERGY,1);
moldyn_set_log(&md,LOG_TEMPERATURE,1);
moldyn_set_log(&md,LOG_PRESSURE,1);
- moldyn_set_log(&md,VISUAL_STEP,100);
- moldyn_set_log(&md,SAVE_STEP,100);
+ moldyn_set_log(&md,VISUAL_STEP,10);
+ moldyn_set_log(&md,SAVE_STEP,10);
moldyn_set_log(&md,CREATE_REPORT,0);
/*
* integration of newtons equations
*/
moldyn_integrate(&md);
+#ifdef DEBUG
+return 0;
+#endif
/* close */
moldyn_shutdown(&md);