X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=sic.c;h=5f50bd802440865c0585ff57e9f5395c35fa387c;hb=01be83f52829176f95a7fa6bb38a9f3518d44aa9;hp=fa1cb6670c49db53ceb843af21f5869bfb43a120;hpb=4bf9958c9ed62371b6d620c7ca167bd9993d2148;p=physik%2Fposic.git

diff --git a/sic.c b/sic.c
index fa1cb66..5f50bd8 100644
--- a/sic.c
+++ b/sic.c
@@ -23,6 +23,12 @@ int main(int argc,char **argv) {
 	t_ho_params ho;
 	t_tersoff_mult_params tp;
 
+	/* misc parameters */
+	double tau;
+
+	/* values */
+	tau=1.0e-15;	/* delta t = 1 fs */
+
 	/* initialize moldyn */
 	printf("[sic] moldyn init\n");
 	moldyn_init(&md,argc,argv);
@@ -35,6 +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);
 
@@ -77,6 +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;
 
@@ -88,7 +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,3*LC_SI,3*LC_SI,3*LC_SI,TRUE);
 
 	/* set periodic boundary conditions in all directions */
 	printf("[sic] setting periodic boundary conditions\n");
@@ -99,18 +107,22 @@ 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);
+	               0,3,3,3);
 
 	/* 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,273.0);
+	set_temperature(&md,0.0);
+
+	/* set p/t scaling */
+	printf("[sic] set p/t scaling\n");
+	set_pt_scale(&md,0,0,T_SCALE_BERENDSEN,100*tau);
 	
-	/* initial thermal fluctuations of particles */
+	/* initial thermal fluctuations of particles (in equilibrium) */
 	printf("[sic] thermal init\n");
-	thermal_init(&md);
+	thermal_init(&md,TRUE);
 
 	/* create the simulation schedule */
 	printf("[sic] adding schedule\n");