X-Git-Url: https://www.hackdaworld.org/gitweb/?a=blobdiff_plain;f=sic.c;h=d6e85fb1d3d236e8f0521d7c3aa763c606d50829;hb=9d3e2be6625c7076a7b9243d922195c499e0bf4d;hp=b10c6816a33a7ac60c085970f9b76cb02450e8c4;hpb=a9fbc66448c52bc4138176739b33d17ba86b7eae;p=physik%2Fposic.git

diff --git a/sic.c b/sic.c
index b10c681..d6e85fb 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");
@@ -105,14 +107,15 @@ 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 temperature */
 	printf("[sic] setting temperature\n");
-	set_temperature(&md,0.0);
+	set_temperature(&md,273.0+450.0);
+	//set_temperature(&md,0.0);
 
 	/* set p/t scaling */
 	printf("[sic] set p/t scaling\n");
@@ -124,12 +127,12 @@ int main(int argc,char **argv) {
 
 	/* create the simulation schedule */
 	printf("[sic] adding schedule\n");
-	moldyn_add_schedule(&md,100,1.0e-15);
+	moldyn_add_schedule(&md,10000,1.0e-15);
 
 	/* activate logging */
 	printf("[sic] activate logging\n");
-	moldyn_set_log(&md,LOG_TOTAL_ENERGY,"saves/test-energy",1);
-	moldyn_set_log(&md,VISUAL_STEP,"saves/test-visual",1);
+	moldyn_set_log(&md,LOG_TOTAL_ENERGY,"saves/test-energy",100);
+	moldyn_set_log(&md,VISUAL_STEP,"saves/test-visual",100);
 
 	/*
 	 * let's do the actual md algorithm now