X-Git-Url: https://hackdaworld.org/cgi-bin/gitweb.cgi?a=blobdiff_plain;f=sic.c;h=807355924802253d27728052f954b1fa2b394a8e;hb=0acbade9c8d1ed354c333955dc2c5575540a9236;hp=b10c6816a33a7ac60c085970f9b76cb02450e8c4;hpb=a9fbc66448c52bc4138176739b33d17ba86b7eae;p=physik%2Fposic.git

diff --git a/sic.c b/sic.c
index b10c681..8073559 100644
--- a/sic.c
+++ b/sic.c
@@ -41,6 +41,7 @@ int main(int argc,char **argv) {
 	printf("[sic] selecting potential\n");
 	set_potential1b(&md,tersoff_mult_1bp,&tp);
 	set_potential2b(&md,tersoff_mult_2bp,&tp);
+	set_potential2b_post(&md,tersoff_mult_post_2bp,&tp);
 	set_potential3b(&md,tersoff_mult_3bp,&tp);
 	//set_potential2b(&md,lennard_jones,&lj);
 
@@ -83,6 +84,7 @@ int main(int argc,char **argv) {
 	tp.n[1]=TM_N_C;
 	tp.c[1]=TM_C_C;
 	tp.d[1]=TM_D_C;
+	tp.h[1]=TM_H_C;
 
 	tp.chi=TM_CHI_SIC;
 
@@ -94,7 +96,7 @@ int main(int argc,char **argv) {
 
 	/* set (initial) dimensions of simulation volume */
 	printf("[sic] setting dimensions\n");
-	set_dim(&md,4*LC_SI,4*LC_SI,4*LC_SI,TRUE);
+	set_dim(&md,5*LC_SI,5*LC_SI,5*LC_SI,TRUE);
 
 	/* set periodic boundary conditions in all directions */
 	printf("[sic] setting periodic boundary conditions\n");
@@ -105,13 +107,14 @@ int main(int argc,char **argv) {
 	create_lattice(&md,DIAMOND,LC_SI,SI,M_SI,
 	               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
 	               //ATOM_ATTR_2BP|ATOM_ATTR_HB,
-	               0,4,4,4);
+	               0,5,5,5);
 
 	/* setting a nearest neighbour distance for the moldyn checks */
-	set_nn_dist(&md,sqrt(3.0)*LC_SI/4.0); /* diamond ! */
+	set_nn_dist(&md,0.25*sqrt(3.0)*LC_SI); /* diamond ! */
 
 	/* set temperature */
 	printf("[sic] setting temperature\n");
+	//set_temperature(&md,273.0+450.0);
 	set_temperature(&md,0.0);
 
 	/* set p/t scaling */