printf("[moldyn] created lattice with %d atoms\n",count);
while(count) {
- moldyn->atom[count-1].element=element;
- moldyn->atom[count-1].mass=mass;
- moldyn->atom[count-1].attr=attr;
- moldyn->atom[count-1].bnum=bnum;
count-=1;
+ moldyn->atom[count].element=element;
+ moldyn->atom[count].mass=mass;
+ moldyn->atom[count].attr=attr;
+ moldyn->atom[count].bnum=bnum;
+ check_per_bound(moldyn,&(moldyn->atom[count].r));
}
+
return ret;
}
}
}
- lc->dnlc=count2;
+ lc->dnlc=count1;
lc->countn=27;
return count2;
/* sqaure of some variables */
moldyn->tau_square=moldyn->tau*moldyn->tau;
moldyn->cutoff_square=moldyn->cutoff*moldyn->cutoff;
-
/* calculate initial forces */
potential_force_calc(moldyn);
moldyn->energy=0.0;
for(i=0;i<count;i++) {
-
+
/* reset force */
v3_zero(&(atom[i].f));
!(btom->attr&ATOM_ATTR_3BP))
continue;
+printf("DEBUG: problem exists here ...\n");
link_cell_neighbour_index(moldyn,
(btom->r.x+moldyn->dim.x/2)/lc->x,
(btom->r.y+moldyn->dim.y/2)/lc->y,
(btom->r.z+moldyn->dim.z/2)/lc->z,
neighbourk);
+printf("DEBUG: as you won't see that!\n");
for(k=0;k<lc->countn;k++) {
* tersoff potential & force for 2 sorts of atoms
*/
+/* create mixed terms from parameters and set them */
+int tersoff_mult_complete_params(t_tersoff_mult_params *p) {
+
+ printf("[moldyn] tersoff parameter completion\n");
+ p->Smixed=sqrt(p->S[0]*p->S[1]);
+ p->Rmixed=sqrt(p->R[0]*p->R[1]);
+ p->Amixed=sqrt(p->A[0]*p->A[1]);
+ p->Bmixed=sqrt(p->B[0]*p->B[1]);
+ p->lambda_m=0.5*(p->lambda[0]+p->lambda[1]);
+ p->mu_m=0.5*(p->mu[0]+p->mu[1]);
+
+ return 0;
+}
+
/* tersoff 1 body part */
int tersoff_mult_1bp(t_moldyn *moldyn,t_atom *ai) {
#define K_BOLTZMANN 1.3807e-27 /* Nm/K */
#define AMU 1.660540e-27 /* kg */
+#define EV 1.60217733e-19 /* Nm */
#define FCC 0x01
#define DIAMOND 0x02
#define LJ_SIGMA_SI ((0.25*sqrt(3.0)*LC_SI)/1.122462) /* m */
#define LJ_EPSILON_SI (2.1678*1.60e-19) /* Nm */
+#define TM_R_SI 2.7e-10 /* m */
+#define TM_S_SI 3.0e-10 /* m */
+#define TM_A_SI (1830.8*EV) /* Nm */
+#define TM_B_SI (471.18*EV) /* Nm */
+#define TM_LAMBDA_SI 2.4799e10 /* 1/m */
+#define TM_MU_SI 1.7322e10 /* 1/m */
+#define TM_BETA_SI 1.1000e-6
+#define TM_N_SI 0.78734
+#define TM_C_SI 1.0039e5
+#define TM_D_SI 1.62170
+#define TM_H_SI (-0.59825)
+
+#define TM_R_C 1.8e-10 /* m */
+#define TM_S_C 2.1e-10 /* m */
+#define TM_A_C (1393.6*EV) /* Nm */
+#define TM_B_C (346.7*EV) /* Nm */
+#define TM_LAMBDA_C 3.4879e10 /* 1/m */
+#define TM_MU_C 2.2119e10 /* 1/m */
+#define TM_BETA_C 1.5724e-7
+#define TM_N_C 0.72751
+#define TM_C_C 3.8049e4
+#define TM_D_C 4.384
+#define TM_H_C (-0.57058)
+
+#define TM_CHI_SIC 0.9776
+
/*
*
int check_per_bound(t_moldyn *moldyn,t_3dvec *a);
int harmonic_oscillator(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
int lennard_jones(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
+int tersoff_mult_complete_params(t_tersoff_mult_params *p);
int tersoff_mult_1bp(t_moldyn *moldyn,t_atom *ai);
int tersoff_mult_2bp(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
int tersoff_mult_3bp(t_moldyn *moldyn,t_atom *ai,t_atom *aj,t_atom *ak,u8 bc);
#include "posic.h"
int main(int argc,char **argv) {
-
+printf("%d\n",sizeof(t_atom));
/* main moldyn structure */
t_moldyn md;
t_ho_params ho;
t_tersoff_mult_params tp;
- /* misc variables, mainly to initialize stuff */
- t_3dvec r,v;
-
- /* temperature */
- double t;
-
/* initialize moldyn */
printf("[sic] moldyn init\n");
moldyn_init(&md,argc,argv);
/* choose potential */
printf("[sic] selecting potential\n");
- //set_potential1b(&md,tersoff_mult_1bp,&tp);
- //set_potential2b(&md,tersoff_mult_2bp,&tp);
- //set_potential3b(&md,tersoff_mult_3bp,&tp);
- set_potential2b(&md,lennard_jones,&lj);
+ set_potential1b(&md,tersoff_mult_1bp,&tp);
+ set_potential2b(&md,tersoff_mult_2bp,&tp);
+ set_potential3b(&md,tersoff_mult_3bp,&tp);
+ //set_potential2b(&md,lennard_jones,&lj);
/*
* potential parameters
ho.equilibrium_distance=0.25*sqrt(3.0)*LC_SI;
ho.spring_constant=1;
+ /*
+ * tersoff mult potential parameters for SiC
+ */
+ tp.S[0]=TM_S_SI;
+ tp.R[0]=TM_R_SI;
+ tp.A[0]=TM_A_SI;
+ tp.B[0]=TM_B_SI;
+ tp.lambda[0]=TM_LAMBDA_SI;
+ tp.mu[0]=TM_MU_SI;
+ tp.beta[0]=TM_BETA_SI;
+ tp.n[0]=TM_N_SI;
+ tp.c[0]=TM_C_SI;
+ tp.d[0]=TM_D_SI;
+ tp.h[0]=TM_H_SI;
+
+ tp.S[1]=TM_S_C;
+ tp.R[1]=TM_R_C;
+ tp.A[1]=TM_A_C;
+ tp.B[1]=TM_B_C;
+ tp.lambda[1]=TM_LAMBDA_C;
+ tp.mu[1]=TM_MU_C;
+ tp.beta[1]=TM_BETA_C;
+ tp.n[1]=TM_N_C;
+ tp.c[1]=TM_C_C;
+ tp.d[1]=TM_D_C;
+
+ tp.chi=TM_CHI_SIC;
+
+ tersoff_mult_complete_params(&tp);
+
/* cutoff radius */
printf("[sic] setting cutoff radius\n");
- set_cutoff(&md,1*LC_SI);
+ set_cutoff(&md,TM_S_SI);
/* set (initial) dimensions of simulation volume */
printf("[sic] setting dimensions\n");
/* create the lattice / place atoms */
printf("[sic] creating atoms\n");
- //memset(&v,0,sizeof(t_3dvec));
- //r.y=0;
- //r.z=0;
- //r.x=0.23*sqrt(3.0)*LC_SI/2.0;
- //add_atom(&md,SI,M_SI,0,ATOM_ATTR_2BP,&r,&v);
- //r.x=-r.x;
- //add_atom(&md,SI,M_SI,0,ATOM_ATTR_2BP,&r,&v);
- create_lattice(&md,DIAMOND,LC_SI,SI,M_SI,ATOM_ATTR_2BP,0,4,4,4);
+ create_lattice(&md,DIAMOND,LC_SI,SI,M_SI,
+ ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP,
+ 0,4,4,4);
/* setting a nearest neighbour distance for the moldyn checks */
set_nn_dist(&md,sqrt(3.0)*LC_SI/4.0); /* diamond ! */
/* set temperature */
printf("[sic] setting temperature\n");
- set_temperature(&md,273.0);
+ set_temperature(&md,273.0+450.0);
/* initial thermal fluctuations of particles */
printf("[sic] thermal init\n");
projects / physik / posic.git / commitdiff