mdrun iinit. untested + not working by now!

[physik/posic.git] / sic.c

diff --git a/sic.c b/sic.c
index 0e14bb1..e33d934 100644 (file)
--- a/sic.c
+++ b/sic.c
@@ -262,19 +262,19 @@ int main(int argc,char **argv) {
 
        /* choose potential */
 #ifdef ALBE
-       set_potential(&md,MOLDYN_POTENTIAL_AM);
+       if(set_potential(&md,MOLDYN_POTENTIAL_AM)<0)
+               return -1;
 #else
-       set_potential(&md,MOLDYN_POTENTIAL_TM);
+       if(set_potential(&md,MOLDYN_POTENTIAL_TM)<0)
+               return -1;
 #endif
 
        /* cutoff radius & bondlen */
 #ifdef ALBE
        set_cutoff(&md,ALBE_S_SI);
-       set_bondlen(&md,ALBE_S_SI,ALBE_S_C,ALBE_S_SIC);
        //set_cutoff(&md,ALBE_S_C);
 #else
        set_cutoff(&md,TM_S_SI);
-       set_bondlen(&md,TM_S_SI,TM_S_C,-1.0);
        //set_cutoff(&md,TM_S_C);
 #endif
 
@@ -282,15 +282,17 @@ int main(int argc,char **argv) {
         * potential parameters
         */
 
+#ifndef ALBE
        /*
          * tersoff mult potential parameters for SiC
         */
        tersoff_mult_set_params(&md,SI,C);
-
+#else
        /*
          * albe mult potential parameters for SiC
         */
        albe_mult_set_params(&md,SI,C);
+#endif
 
        /* set (initial) dimensions of simulation volume */
 #ifdef ALBE