X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=posic.c;fp=posic.c;h=992f9d153d91286f9fbf7d13ef773f1630460cf5;hb=8358faac044f73487d64f5ba46690dd84367e532;hp=f026abe08e9dca2acd1a9045f71fe1df8c22788b;hpb=512390ceb93a2dd630943165b35bba683e0ffcfc;p=physik%2Fposic.git

diff --git a/posic.c b/posic.c
index f026abe..992f9d1 100644
--- a/posic.c
+++ b/posic.c
@@ -53,14 +53,14 @@ int main(int argc,char **argv) {
 	vis.dim.y=b*LC_SI;
 	vis.dim.z=c*LC_SI;
 
-	/* init lattice
+	/* init lattice */
 	printf("placing silicon atoms ... ");
 	count=create_lattice(DIAMOND,SI,M_SI,LC_SI,a,b,c,&si);
-	printf("(%d) ok!\n",count); */
-	/* testing purpose */
+	printf("(%d) ok!\n",count);
+	/* testing purpose
 	count=2;
 	si=malloc(2*sizeof(t_atom));
-	si[0].r.x=0.35*sqrt(3.0)*LC_SI/2.0;
+	si[0].r.x=0.23*sqrt(3.0)*LC_SI/2.0;
 	si[0].r.y=0;
 	si[0].r.z=0;
 	si[0].element=SI;
@@ -70,7 +70,7 @@ int main(int argc,char **argv) {
 	si[1].r.z=0;
 	si[1].element=SI;
 	si[1].mass=M_SI;
-	/* */
+	*/
 
 	/* moldyn init (now si is a valid address) */
 	md.count=count;
@@ -90,10 +90,8 @@ int main(int argc,char **argv) {
 	md.visual=&vis;
 
 	printf("setting thermal fluctuations (T=%f K)\n",md.t);
-	//thermal_init(&md,&random,count);
-	for(a=0;a<count;a++) v3_zero(&(si[0].v));
-	//v3_zero(&(si[0].v));
-	//v3_zero(&(si[1].v));
+	thermal_init(&md,&random,count);
+	//for(a=0;a<count;a++) v3_zero(&(si[0].v));
 
 	/* check kinetic energy */
 
@@ -110,10 +108,10 @@ int main(int argc,char **argv) {
 	help=lj.sigma6*lj.sigma6;
 	lj.sigma6*=help;
 	lj.sigma12=lj.sigma6*lj.sigma6;
-	lj.epsilon=LJ_EPSILON_SI;
+	lj.epsilon4=4.0*LJ_EPSILON_SI;
 
 	ho.equilibrium_distance=0.25*sqrt(3.0)*LC_SI;
-	ho.spring_constant=LJ_EPSILON_SI;
+	ho.spring_constant=4.0*LJ_EPSILON_SI;
 
 	u=get_e_pot(&md);