X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=posic.c;h=cd1a2e2bc1b616b75964546643a8bad9b604a873;hb=refs%2Fheads%2Forigin;hp=fba11d259ed5d83930c0a3def16a6a311dffc66f;hpb=dc70c570abec4596355df26ff19756658e33e762;p=physik%2Fposic.git

diff --git a/posic.c b/posic.c
index fba11d2..cd1a2e2 100644
--- a/posic.c
+++ b/posic.c
@@ -18,14 +18,15 @@ int main(int argc,char **argv) {
 
 	t_moldyn md;
 
+	t_lj_params lj;
+	t_ho_params ho;
+	t_tersoff_mult_params tp;
+
 	int a,b,c;
 	double e;
 	double help;
 	t_3dvec p;
 
-	t_lj_params lj;
-	t_ho_params ho;
-
 	/*
 	 *  moldyn init
 	 *
@@ -95,9 +96,9 @@ int main(int argc,char **argv) {
 	md.count=create_lattice(DIAMOND,SI,M_SI,LC_SI,a,b,c,&(md.atom));
 	printf("created silicon lattice (#atoms = %d)\n",md.count);
 #else
-	md.count=3;
+	md.count=2;
 	md.atom=malloc(md.count*sizeof(t_atom));
-	md.atom[0].r.x=0.21*sqrt(3.0)*LC_SI/2.0;
+	md.atom[0].r.x=0.23*sqrt(3.0)*LC_SI/2.0;
 	md.atom[0].r.y=0;
 	md.atom[0].r.z=0;
 	md.atom[0].element=SI;
@@ -108,11 +109,11 @@ int main(int argc,char **argv) {
 	md.atom[1].element=SI;
 	md.atom[1].mass=M_SI;
 
-	md.atom[2].r.x=0.5*(a-1)*LC_SI;
-	md.atom[2].r.y=0.5*(b-1)*LC_SI;
-	md.atom[2].r.z=0;
-	md.atom[2].element=C;
-	md.atom[2].mass=M_C;
+	//md.atom[2].r.x=0.5*(a-1)*LC_SI;
+	//md.atom[2].r.y=0.5*(b-1)*LC_SI;
+	//md.atom[2].r.z=0;
+	//md.atom[2].element=C;
+	//md.atom[2].mass=M_C;
 
 	//md.atom[3].r.x=0.5*(a-1)*LC_SI;
 	//md.atom[3].r.y=0;