more tersoff changes, still a mess!

[physik/posic.git] / sic.c

diff --git a/sic.c b/sic.c
index d6e85fb..8073559 100644 (file)
--- a/sic.c
+++ b/sic.c
@@ -110,12 +110,12 @@ int main(int argc,char **argv) {
                       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_temperature(&md,273.0+450.0);
+       set_temperature(&md,0.0);
 
        /* set p/t scaling */
        printf("[sic] set p/t scaling\n");
@@ -127,12 +127,12 @@ int main(int argc,char **argv) {
 
        /* create the simulation schedule */
        printf("[sic] adding schedule\n");
-       moldyn_add_schedule(&md,10000,1.0e-15);
+       moldyn_add_schedule(&md,100,1.0e-15);
 
        /* activate logging */
        printf("[sic] activate logging\n");
-       moldyn_set_log(&md,LOG_TOTAL_ENERGY,"saves/test-energy",100);
-       moldyn_set_log(&md,VISUAL_STEP,"saves/test-visual",100);
+       moldyn_set_log(&md,LOG_TOTAL_ENERGY,"saves/test-energy",1);
+       moldyn_set_log(&md,VISUAL_STEP,"saves/test-visual",1);
 
        /*
         * let's do the actual md algorithm now