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[physik/posic.git]
/
sic.c
diff --git
a/sic.c
b/sic.c
index
b5d4596
..
7e1249c
100644
(file)
--- a/
sic.c
+++ b/
sic.c
@@
-64,7
+64,8
@@
int main(int argc,char **argv) {
/* cutoff radius */
//set_cutoff(&md,TM_S_SI);
/* cutoff radius */
//set_cutoff(&md,TM_S_SI);
- set_cutoff(&md,2*LC_SI*0.5*sqrt(1.5));
+ //set_cutoff(&md,2*LC_SI*0.5*sqrt(1.5));
+ set_cutoff(&md,2.0*LC_SI);
/*
* potential parameters
/*
* potential parameters
@@
-78,8
+79,9
@@
int main(int argc,char **argv) {
lj.uc=lj.epsilon4*(lj.sigma12/pow(md.cutoff,12.0)-lj.sigma6/pow(md.cutoff,6));
/* harmonic oscillator */
lj.uc=lj.epsilon4*(lj.sigma12/pow(md.cutoff,12.0)-lj.sigma6/pow(md.cutoff,6));
/* harmonic oscillator */
- ho.equilibrium_distance=0.25*sqrt(3.0)*LC_SI;
- ho.spring_constant=.1;
+ //ho.equilibrium_distance=0.25*sqrt(3.0)*LC_SI;
+ ho.equilibrium_distance=LC_SI;
+ ho.spring_constant=LJ_EPSILON_SI;
/*
* tersoff mult potential parameters for SiC
/*
* tersoff mult potential parameters for SiC
@@
-113,17
+115,18
@@
int main(int argc,char **argv) {
tersoff_mult_complete_params(&tp);
/* set (initial) dimensions of simulation volume */
tersoff_mult_complete_params(&tp);
/* set (initial) dimensions of simulation volume */
- set_dim(&md,
8*LC_SI*0.5*sqrt(1.5),8*LC_SI*0.5*sqrt(1.5),8*LC_SI*0.5*sqrt(1.5)
,TRUE);
+ set_dim(&md,
6*LC_SI,6*LC_SI,6*LC_SI
,TRUE);
/* set periodic boundary conditions in all directions */
set_pbc(&md,TRUE,TRUE,TRUE);
/* create the lattice / place atoms */
/* set periodic boundary conditions in all directions */
set_pbc(&md,TRUE,TRUE,TRUE);
/* create the lattice / place atoms */
- create_lattice(&md,FCC,LC_SI*0.5*sqrt(1.5),SI,M_SI,
+ 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,
ATOM_ATTR_2BP|ATOM_ATTR_HB,
//create_lattice(&md,DIAMOND,LC_SI,SI,M_SI,
// ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
ATOM_ATTR_2BP|ATOM_ATTR_HB,
- 0,
8,8,8
);
+ 0,
6,6,6
);
moldyn_bc_check(&md);
/* testing configuration */
moldyn_bc_check(&md);
/* testing configuration */
@@
-144,7
+147,8
@@
int main(int argc,char **argv) {
// &r,&v);
/* setting a nearest neighbour distance for the moldyn checks */
// &r,&v);
/* setting a nearest neighbour distance for the moldyn checks */
- set_nn_dist(&md,0.25*sqrt(3.0)*LC_SI); /* diamond ! */
+ //set_nn_dist(&md,0.25*sqrt(3.0)*LC_SI); /* diamond ! */
+ set_nn_dist(&md,LC_SI);
/* set temperature */
//set_temperature(&md,273.0+1410.0);
/* set temperature */
//set_temperature(&md,273.0+1410.0);
@@
-167,7
+171,7
@@
int main(int argc,char **argv) {
thermal_init(&md,TRUE);
/* create the simulation schedule */
thermal_init(&md,TRUE);
/* create the simulation schedule */
- moldyn_add_schedule(&md,1001,1.0);
+ moldyn_add_schedule(&md,100
00
1,1.0);
//moldyn_add_schedule(&md,501,1.0);
//moldyn_add_schedule(&md,501,1.0);
//moldyn_add_schedule(&md,501,1.0);
//moldyn_add_schedule(&md,501,1.0);
@@
-178,7
+182,7
@@
int main(int argc,char **argv) {
moldyn_set_log_dir(&md,argv[1]);
moldyn_set_report(&md,"Frank Zirkelbach","Test 1");
moldyn_set_log(&md,LOG_TOTAL_ENERGY,1);
moldyn_set_log_dir(&md,argv[1]);
moldyn_set_report(&md,"Frank Zirkelbach","Test 1");
moldyn_set_log(&md,LOG_TOTAL_ENERGY,1);
- moldyn_set_log(&md,VISUAL_STEP,10);
+ moldyn_set_log(&md,VISUAL_STEP,10
00
);
moldyn_set_log(&md,CREATE_REPORT,0);
/*
moldyn_set_log(&md,CREATE_REPORT,0);
/*