fixed create_lattice routine

[physik/posic.git] / sic.c

diff --git a/sic.c b/sic.c
index 3924375..95adb8a 100644 (file)
--- a/sic.c
+++ b/sic.c
@@ -14,9 +14,6 @@
 
 #include "posic.h"
 
-#define TRUE 1
-#define FALSE 0
-
 int main(int argc,char **argv) {
 
        /* main moldyn structure */
@@ -64,7 +61,7 @@ int main(int argc,char **argv) {
 
        /* cutoff radius */
        printf("[sic] setting cutoff radius\n");
-       set_cutoff(&md,LC_SI);
+       set_cutoff(&md,5*LC_SI);
 
        /* set (initial) dimensions of simulation volume */
        printf("[sic] setting dimensions\n");
@@ -76,13 +73,14 @@ int main(int argc,char **argv) {
 
        /* create the lattice / place atoms */
        printf("[sic] creating atoms\n");
-       memset(&v,0,sizeof(t_3dvec));
-       r.y=0;
-       r.z=0;
-       r.x=0.23*sqrt(3.0)*LC_SI/2.0;
-       add_atom(&md,SI,M_SI,0,ATOM_ATTR_2BP,&r,&v);
-       r.x=-r.x;
-       add_atom(&md,SI,M_SI,0,ATOM_ATTR_2BP,&r,&v);
+       //memset(&v,0,sizeof(t_3dvec));
+       //r.y=0;
+       //r.z=0;
+       //r.x=0.23*sqrt(3.0)*LC_SI/2.0;
+       //add_atom(&md,SI,M_SI,0,ATOM_ATTR_2BP,&r,&v);
+       //r.x=-r.x;
+       //add_atom(&md,SI,M_SI,0,ATOM_ATTR_2BP,&r,&v);
+       create_lattice(&md,DIAMOND,LC_SI,SI,M_SI,ATOM_ATTR_2BP,0,10,10,10);
 
        /* set temperature */
        printf("[sic] setting temperature\n");
@@ -94,7 +92,7 @@ int main(int argc,char **argv) {
 
        /* create the simulation schedule */
        printf("[sic] adding schedule\n");
-       moldyn_add_schedule(&md,10000,1.0e-12);
+       moldyn_add_schedule(&md,10000,1.0e-15);
 
        /* activate logging */
        printf("[sic] activate logging\n");