X-Git-Url: https://www.hackdaworld.org/gitweb/?a=blobdiff_plain;f=sic.c;h=999d860937fe0641cd254c6db57b50636c78ea32;hb=4871747c5c848e5881bea7949a41ceb589263841;hp=b5d4596fe7fc542ed79901768a21f7ec7cf112bf;hpb=f3e4193447ac49a8953515910d4b4e6ce2c7608b;p=physik%2Fposic.git

diff --git a/sic.c b/sic.c
index b5d4596..999d860 100644
--- a/sic.c
+++ b/sic.c
@@ -59,12 +59,13 @@ int main(int argc,char **argv) {
 	//set_potential2b(&md,tersoff_mult_2bp,&tp);
 	//set_potential2b_post(&md,tersoff_mult_post_2bp,&tp);
 	//set_potential3b(&md,tersoff_mult_3bp,&tp);
-	set_potential2b(&md,lennard_jones,&lj);
-	//set_potential2b(&md,harmonic_oscillator,&ho);
+	//set_potential2b(&md,lennard_jones,&lj);
+	set_potential2b(&md,harmonic_oscillator,&ho);
 
 	/* 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,1.1*LC_SI);
 
 	/*
 	 * potential parameters
@@ -78,7 +79,8 @@ 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 */
-	ho.equilibrium_distance=0.25*sqrt(3.0)*LC_SI;
+	//ho.equilibrium_distance=0.25*sqrt(3.0)*LC_SI;
+	ho.equilibrium_distance=LC_SI;
 	ho.spring_constant=.1;
 
 	/*
@@ -113,13 +115,14 @@ int main(int argc,char **argv) {
 	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,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,8*LC_SI,8*LC_SI,8*LC_SI,TRUE);
 
 	/* 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,DIAMOND,LC_SI,SI,M_SI,
 	//               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
 	               ATOM_ATTR_2BP|ATOM_ATTR_HB,
@@ -144,7 +147,8 @@ int main(int argc,char **argv) {
 	//           &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);