create_lattice fixes, still virial probs ...

[physik/posic.git] / sic.c

diff --git a/sic.c b/sic.c
index b5d4596..f97ffe8 100644 (file)
--- a/sic.c
+++ b/sic.c
@@ -64,7 +64,8 @@ int main(int argc,char **argv) {
 
        /* cutoff radius */
        //set_cutoff(&md,TM_S_SI);
-       set_cutoff(&md,2*LC_SI*0.5*sqrt(1.5));
+       //set_cutoff(&md,2*LC_SI*0.5*sqrt(1.5));
+       set_cutoff(&md,2.0*LC_SI);
 
        /*
         * potential parameters
@@ -78,8 +79,9 @@ int main(int argc,char **argv) {
        lj.uc=lj.epsilon4*(lj.sigma12/pow(md.cutoff,12.0)-lj.sigma6/pow(md.cutoff,6));
 
        /* harmonic oscillator */
-       ho.equilibrium_distance=0.25*sqrt(3.0)*LC_SI;
-       ho.spring_constant=.1;
+       //ho.equilibrium_distance=0.25*sqrt(3.0)*LC_SI;
+       ho.equilibrium_distance=LC_SI;
+       ho.spring_constant=LJ_EPSILON_SI;
 
        /*
          * tersoff mult potential parameters for SiC
@@ -113,17 +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,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,FCC,LC_SI*0.5*sqrt(1.5),SI,M_SI,
+       //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 */
@@ -143,31 +146,21 @@ int main(int argc,char **argv) {
        //           ATOM_ATTR_2BP|ATOM_ATTR_HB,
        //           &r,&v);
 
-       /* setting a nearest neighbour distance for the moldyn checks */
-       set_nn_dist(&md,0.25*sqrt(3.0)*LC_SI); /* diamond ! */
-
-       /* set temperature */
-       //set_temperature(&md,273.0+1410.0);
-       //set_temperature(&md,273.0+450.0);
-       //set_temperature(&md,273.0);
-       //set_temperature(&md,1.0);
-       //set_temperature(&md,0.0);
+       /* set temperature & pressure */
        set_temperature(&md,atof(argv[2])+273.0);
-
-       /* set pressure */
        set_pressure(&md,ATM);
 
        /* set p/t scaling */
-       //set_pt_scale(&md,P_SCALE_BERENDSEN,100.0,
+       //set_pt_scale(&md,P_SCALE_BERENDSEN,0.001,
        //                 T_SCALE_BERENDSEN,100.0);
        //set_pt_scale(&md,0,0,T_SCALE_DIRECT,1.0);
-       //set_pt_scale(&md,P_SCALE_BERENDSEN,100.0,0,0);
+       //set_pt_scale(&md,P_SCALE_BERENDSEN,0.001,0,0);
        
        /* initial thermal fluctuations of particles (in equilibrium) */
        thermal_init(&md,TRUE);
 
        /* create the simulation schedule */
-       moldyn_add_schedule(&md,1001,1.0);
+       moldyn_add_schedule(&md,101,1.0);
        //moldyn_add_schedule(&md,501,1.0);
        //moldyn_add_schedule(&md,501,1.0);
 
@@ -178,7 +171,7 @@ 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,1);
        moldyn_set_log(&md,CREATE_REPORT,0);
 
        /*