still pressure (+ fixes with cubic lattce and ho potential ...)

[physik/posic.git] / sic.c

diff --git a/sic.c b/sic.c
index b5d4596..999d860 100644 (file)
--- a/sic.c
+++ b/sic.c
@@ -59,12 +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,2*LC_SI*0.5*sqrt(1.5));
+       set_cutoff(&md,1.1*LC_SI);
 
        /*
         * potential parameters
@@ -78,7 +79,8 @@ 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.equilibrium_distance=0.25*sqrt(3.0)*LC_SI;
+       ho.equilibrium_distance=LC_SI;
        ho.spring_constant=.1;
 
        /*
@@ -113,13 +115,14 @@ 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*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 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,DIAMOND,LC_SI,SI,M_SI,
        //               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
                       ATOM_ATTR_2BP|ATOM_ATTR_HB,
@@ -144,7 +147,8 @@ int main(int argc,char **argv) {
        //           &r,&v);
 
        /* setting a nearest neighbour distance for the moldyn checks */
-       set_nn_dist(&md,0.25*sqrt(3.0)*LC_SI); /* diamond ! */
+       //set_nn_dist(&md,0.25*sqrt(3.0)*LC_SI); /* diamond ! */
+       set_nn_dist(&md,LC_SI);
 
        /* set temperature */
        //set_temperature(&md,273.0+1410.0);