X-Git-Url: https://www.hackdaworld.org/gitweb/?a=blobdiff_plain;f=sic.c;h=8c0e648cf544ad454d7a45d9421314213cc3a31a;hb=d9e7f195bbb219ad4c2de0e5f54d023ef9e669fb;hp=0d3b79802010a03284162f6a0ffb4c1c678c8076;hpb=0330ccfb257bae2f8e1c4a23e80fe7fe866feec2;p=physik%2Fposic.git

diff --git a/sic.c b/sic.c
index 0d3b798..8c0e648 100644
--- a/sic.c
+++ b/sic.c
@@ -107,20 +107,20 @@ int main(int argc,char **argv) {
 	set_pbc(&md,TRUE,TRUE,TRUE);
 
 	/* create the lattice / place atoms */
-	printf("[sic] creating atoms\n");
-	create_lattice(&md,DIAMOND,LC_SI,SI,M_SI,
-	               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
-	               0,5,5,5);
+	//printf("[sic] creating atoms\n");
+	//create_lattice(&md,DIAMOND,LC_SI,SI,M_SI,
+	//               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
+	//               0,5,5,5);
 
 	/* testing configuration */
-	//r.x=-0.55*0.25*sqrt(3.0)*LC_SI;	v.x=0;
-	//r.y=0;			v.y=0;
-	//r.z=0;			v.z=0;
-	//add_atom(&md,SI,M_SI,0,ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,&r,&v);
-	//r.x=+0.55*0.25*sqrt(3.0)*LC_SI;	v.x=0;
-	//r.y=0;			v.y=0;
-	//r.z=0;			v.z=0;
-	//add_atom(&md,SI,M_SI,0,ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,&r,&v);
+	r.x=-0.55*0.25*sqrt(3.0)*LC_SI;	v.x=0;
+	r.y=0;			v.y=0;
+	r.z=0;			v.z=0;
+	add_atom(&md,SI,M_SI,0,ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,&r,&v);
+	r.x=+0.55*0.25*sqrt(3.0)*LC_SI;	v.x=0;
+	r.y=0;			v.y=0;
+	r.z=0;			v.z=0;
+	add_atom(&md,SI,M_SI,0,ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,&r,&v);
 
 	/* setting a nearest neighbour distance for the moldyn checks */
 	set_nn_dist(&md,0.25*sqrt(3.0)*LC_SI); /* diamond ! */
@@ -140,7 +140,7 @@ int main(int argc,char **argv) {
 
 	/* create the simulation schedule */
 	printf("[sic] adding schedule\n");
-	moldyn_add_schedule(&md,100,1.0e-15);
+	moldyn_add_schedule(&md,100,1.0);
 
 	/* activate logging */
 	printf("[sic] activate logging\n");