/* potential */
#include "potentials/harmonic_oscillator.h"
#include "potentials/lennard_jones.h"
+#include "potentials/albe.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
t_lj_params lj;
t_ho_params ho;
t_tersoff_mult_params tp;
+ t_albe_mult_params ap;
/* atom injection counter */
int inject;
/* 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);
+#elif ALBE
+ set_potential1b(&md,albe_mult_1bp);
+ set_potential3b_j1(&md,albe_mult_3bp_j1);
+ set_potential3b_k1(&md,albe_mult_3bp_k1);
+ set_potential3b_j2(&md,albe_mult_3bp_j2);
+ set_potential3b_k2(&md,albe_mult_3bp_k2);
+#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);
+
+#ifdef ALBE
+ set_potential_params(&md,&ap);
+#else
set_potential_params(&md,&tp);
+#endif
//set_potential_params(&md,&lj);
//set_potential_params(&md,&ho);
/* cutoff radius */
- set_cutoff(&md,TM_S_SI);
+ set_cutoff(&md,ALBE_S_SI);
+ //set_cutoff(&md,TM_S_SI);
//set_cutoff(&md,LC_SI*sqrt(3.0));
//set_cutoff(&md,2.0*LC_SI);
tersoff_mult_complete_params(&tp);
+ /*
+ * albe mult potential parameters for SiC
+ */
+ ap.S[0]=ALBE_S_SI;
+ ap.R[0]=ALBE_R_SI;
+ ap.A[0]=ALBE_A_SI;
+ ap.B[0]=ALBE_B_SI;
+ ap.r0[0]=ALBE_R0_SI;
+ ap.lambda[0]=ALBE_LAMBDA_SI;
+ ap.mu[0]=ALBE_MU_SI;
+ ap.gamma[0]=ALBE_GAMMA_SI;
+ ap.c[0]=ALBE_C_SI;
+ ap.d[0]=ALBE_D_SI;
+ ap.h[0]=ALBE_H_SI;
+
+ ap.S[1]=ALBE_S_C;
+ ap.R[1]=ALBE_R_C;
+ ap.A[1]=ALBE_A_C;
+ ap.B[1]=ALBE_B_C;
+ ap.r0[1]=ALBE_R0_C;
+ ap.lambda[1]=ALBE_LAMBDA_C;
+ ap.mu[1]=ALBE_MU_C;
+ ap.gamma[1]=ALBE_GAMMA_C;
+ ap.c[1]=ALBE_C_C;
+ ap.d[1]=ALBE_D_C;
+ ap.h[1]=ALBE_H_C;
+
+ ap.Smixed=ALBE_S_SIC;
+ ap.Rmixed=ALBE_R_SIC;
+ ap.Amixed=ALBE_A_SIC;
+ ap.Bmixed=ALBE_B_SIC;
+ ap.r0_mixed=ALBE_R0_SIC;
+ ap.lambda_m=ALBE_LAMBDA_SIC;
+ ap.mu_m=ALBE_MU_SIC;
+
+ albe_mult_complete_params(&ap);
+
/* set (initial) dimensions of simulation volume */
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,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_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,
+ //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);
+ 0,6,6,6,NULL);
+ // 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 */
// ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
// ATOM_ATTR_2BP|ATOM_ATTR_HB,
// &r,&v);
+ //r.z=0.27*sqrt(3.0)*LC_SI/2.0; v.z=0;
+ //r.x=(TM_S_SI+TM_R_SI)/4.0; v.x=0;
+ //r.y=0; v.y=0;
+ //r.x=0; v.x=0;
+ //add_atom(&md,SI,M_SI,0,
+ // ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
+ // ATOM_ATTR_2BP|ATOM_ATTR_HB,
+ // &r,&v);
+ //r.z=-r.z; v.z=-v.z;
+ //r.y=0; v.y=0;
//r.x=0; v.x=0;
- //r.y=0; v.y=0;
- //r.z=sin(M_PI*60.0/180.0)*(TM_S_SI+TM_R_SI)/4.0; v.z=0;
//add_atom(&md,SI,M_SI,0,
// ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
// ATOM_ATTR_2BP|ATOM_ATTR_HB,
/* create the simulation schedule */
/* initial configuration */
- moldyn_add_schedule(&md,10000,1.0);
+ moldyn_add_schedule(&md,100,1.0);
/* 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,1);
+ moldyn_set_log(&md,SAVE_STEP,1);
moldyn_set_log(&md,CREATE_REPORT,0);
/*
* integration of newtons equations
*/
moldyn_integrate(&md);
+#ifdef DEBUG
+return 0;
+#endif
/* close */
moldyn_shutdown(&md);
projects / physik / posic.git / blobdiff