X-Git-Url: https://www.hackdaworld.org/gitweb/?a=blobdiff_plain;f=sic.c;h=bc10e314fe3b11121fe3b6b1b86a475cb13af6fe;hb=72df64eacc634e315f2205fc7bd2406223f92bf3;hp=1e29a85d9647341d316def20e9f1a097046d41f3;hpb=1d83ceb2ce2ff5150fd079f1066b7f583e38c8f4;p=physik%2Fposic.git

diff --git a/sic.c b/sic.c
index 1e29a85..bc10e31 100644
--- a/sic.c
+++ b/sic.c
@@ -107,20 +107,24 @@ 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=2.7/2;	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=-2.7/2;	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=2.45/2;	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=-2.45/2;	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 ! */
@@ -128,7 +132,8 @@ int main(int argc,char **argv) {
 	/* set temperature */
 	printf("[sic] setting temperature\n");
 	//set_temperature(&md,273.0+450.0);
-	set_temperature(&md,0.0);
+	set_temperature(&md,1.0);
+	//set_temperature(&md,273.0);
 
 	/* set p/t scaling */
 	printf("[sic] set p/t scaling\n");