nur foo ...

[physik/posic.git] / sic.c

diff --git a/sic.c b/sic.c
index 999d860..7e1249c 100644 (file)
--- a/sic.c
+++ b/sic.c
@@ -59,13 +59,13 @@ int main(int argc,char **argv) {
        //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);
-       set_potential2b(&md,harmonic_oscillator,&ho);
+       set_potential2b(&md,lennard_jones,&lj);
+       //set_potential2b(&md,harmonic_oscillator,&ho);
 
        /* cutoff radius */
        //set_cutoff(&md,TM_S_SI);
        //set_cutoff(&md,2*LC_SI*0.5*sqrt(1.5));
-       set_cutoff(&md,1.1*LC_SI);
+       set_cutoff(&md,2.0*LC_SI);
 
        /*
         * potential parameters
@@ -81,7 +81,7 @@ int main(int argc,char **argv) {
        /* harmonic oscillator */
        //ho.equilibrium_distance=0.25*sqrt(3.0)*LC_SI;
        ho.equilibrium_distance=LC_SI;
-       ho.spring_constant=.1;
+       ho.spring_constant=LJ_EPSILON_SI;
 
        /*
          * tersoff mult potential parameters for SiC
@@ -115,18 +115,18 @@ int main(int argc,char **argv) {
        tersoff_mult_complete_params(&tp);
 
        /* set (initial) dimensions of simulation volume */
-       //set_dim(&md,8*LC_SI*0.5*sqrt(1.5),8*LC_SI*0.5*sqrt(1.5),8*LC_SI*0.5*sqrt(1.5),TRUE);
-       set_dim(&md,8*LC_SI,8*LC_SI,8*LC_SI,TRUE);
+       set_dim(&md,6*LC_SI,6*LC_SI,6*LC_SI,TRUE);
 
        /* set periodic boundary conditions in all directions */
        set_pbc(&md,TRUE,TRUE,TRUE);
 
        /* create the lattice / place atoms */
        create_lattice(&md,CUBIC,LC_SI,SI,M_SI,
+       //create_lattice(&md,FCC,LC_SI,SI,M_SI,
        //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,
-                      0,8,8,8);
+                      0,6,6,6);
        moldyn_bc_check(&md);
 
        /* testing configuration */
@@ -171,7 +171,7 @@ int main(int argc,char **argv) {
        thermal_init(&md,TRUE);
 
        /* create the simulation schedule */
-       moldyn_add_schedule(&md,1001,1.0);
+       moldyn_add_schedule(&md,100001,1.0);
        //moldyn_add_schedule(&md,501,1.0);
        //moldyn_add_schedule(&md,501,1.0);
 
@@ -182,7 +182,7 @@ int main(int argc,char **argv) {
        moldyn_set_log_dir(&md,argv[1]);
        moldyn_set_report(&md,"Frank Zirkelbach","Test 1");
        moldyn_set_log(&md,LOG_TOTAL_ENERGY,1);
-       moldyn_set_log(&md,VISUAL_STEP,10);
+       moldyn_set_log(&md,VISUAL_STEP,1000);
        moldyn_set_log(&md,CREATE_REPORT,0);
 
        /*