lj fixes + first lines of tersoff potential

[physik/posic.git] / posic.c

diff --git a/posic.c b/posic.c
index fba11d2..d53af6f 100644 (file)
--- a/posic.c
+++ b/posic.c
@@ -25,6 +25,7 @@ int main(int argc,char **argv) {
 
        t_lj_params lj;
        t_ho_params ho;
+       t_tersoff_params tp;
 
        /*
         *  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;