more tersoff changes, still a mess!

[physik/posic.git] / sic.c

diff --git a/sic.c b/sic.c
index b10c681..8073559 100644 (file)
--- 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 */