albe force calc bug fixed, sic mods, mean virial

[physik/posic.git] / sic.c

diff --git a/sic.c b/sic.c
index 73b2935..cea2644 100644 (file)
--- a/sic.c
+++ b/sic.c
@@ -82,8 +82,6 @@ int main(int argc,char **argv) {
        t_moldyn md;
 
        /* potential parameters */
-       t_lj_params lj;
-       t_ho_params ho;
        t_tersoff_mult_params tp;
        t_albe_mult_params ap;
 
@@ -102,56 +100,36 @@ int main(int argc,char **argv) {
        set_int_alg(&md,MOLDYN_INTEGRATE_VERLET);
 
        /* choose potential */
-       set_potential1b(&md,tersoff_mult_1bp);
-#ifdef TERSOFF_ORIG
-       set_potential3b_j1(&md,tersoff_mult_2bp);
-       set_potential3b_k1(&md,tersoff_mult_3bp);
-       set_potential3b_j2(&md,tersoff_mult_post_2bp);
-#elif ALBE
-       set_potential1b(&md,albe_mult_1bp);
+#ifdef ALBE
        set_potential3b_j1(&md,albe_mult_3bp_j1);
        set_potential3b_k1(&md,albe_mult_3bp_k1);
        set_potential3b_j2(&md,albe_mult_3bp_j2);
        set_potential3b_k2(&md,albe_mult_3bp_k2);
 #else
+       set_potential1b(&md,tersoff_mult_1bp);
        set_potential3b_j1(&md,tersoff_mult_3bp_j1);
        set_potential3b_k1(&md,tersoff_mult_3bp_k1);
        set_potential3b_j2(&md,tersoff_mult_3bp_j2);
        set_potential3b_k2(&md,tersoff_mult_3bp_k2);
 #endif
-       //set_potential2b(&md,lennard_jones);
-       //set_potential2b(&md,harmonic_oscillator);
 
 #ifdef ALBE
        set_potential_params(&md,&ap);
 #else
        set_potential_params(&md,&tp);
 #endif
-       //set_potential_params(&md,&lj);
-       //set_potential_params(&md,&ho);
 
        /* cutoff radius */
+#ifdef ALBE
        set_cutoff(&md,ALBE_S_SI);
-       //set_cutoff(&md,TM_S_SI);
-       //set_cutoff(&md,LC_SI*sqrt(3.0));
-       //set_cutoff(&md,2.0*LC_SI);
+#else
+       set_cutoff(&md,TM_S_SI);
+#endif
 
        /*
         * potential parameters
         */
 
-       /* lennard jones */
-       lj.sigma6=LJ_SIGMA_SI*LJ_SIGMA_SI*LJ_SIGMA_SI;
-       lj.sigma6*=lj.sigma6;
-       lj.sigma12=lj.sigma6*lj.sigma6;
-       lj.epsilon4=4.0*LJ_EPSILON_SI;
-       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=LC_SI;
-       ho.spring_constant=LJ_EPSILON_SI;
-
        /*
          * tersoff mult potential parameters for SiC
         */
@@ -217,36 +195,43 @@ int main(int argc,char **argv) {
        ap.r0_mixed=ALBE_R0_SIC;
        ap.lambda_m=ALBE_LAMBDA_SIC;
        ap.mu_m=ALBE_MU_SIC;
+       ap.gamma_m=ALBE_GAMMA_SIC;
+       ap.c_mixed=ALBE_C_SIC;
+       ap.d_mixed=ALBE_D_SIC;
+       ap.h_mixed=ALBE_H_SIC;
 
        albe_mult_complete_params(&ap);
 
        /* set (initial) dimensions of simulation volume */
-       set_dim(&md,6*LC_SI,6*LC_SI,6*LC_SI,TRUE);
+       //set_dim(&md,6*LC_SI_ALBE,6*LC_SI_ALBE,6*LC_SI_ALBE,TRUE);
+       //set_dim(&md,6*LC_SI,6*LC_SI,6*LC_SI,TRUE);
+       //set_dim(&md,6*LC_C_ALBE,6*LC_C_ALBE,6*LC_C_ALBE,TRUE);
        //set_dim(&md,6*LC_C,6*LC_C,6*LC_C,TRUE);
-       //set_dim(&md,6*TM_LC_3C_SIC,6*TM_LC_3C_SIC,6*TM_LC_3C_SIC,TRUE);
+       set_dim(&md,6*LC_SIC_ALBE,6*LC_SIC_ALBE,6*LC_SIC_ALBE,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,
-       //create_lattice(&md,DIAMOND,LC_C,C,M_C,
-                      ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
+       //create_lattice(&md,DIAMOND,LC_SI,SI,M_SI,
+       //create_lattice(&md,DIAMOND,LC_C_ALBE,C,M_C,
+       //create_lattice(&md,DIAMOND,LC_SI_ALBE,SI,M_SI,
+       //               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
        //               ATOM_ATTR_2BP|ATOM_ATTR_HB,
-                      0,6,6,6,NULL);
+       //               0,6,6,6,NULL);
        //               1,6,6,6,NULL);
 
        /* create centered zinc blende lattice */
-       //r.x=0.5*0.25*TM_LC_3C_SIC; r.y=r.x; r.z=r.x;
-       //create_lattice(&md,FCC,TM_LC_3C_SIC,SI,M_SI,
-       //               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
-       //               0,6,6,6,&r);
-       //r.x+=0.25*TM_LC_3C_SIC; r.y=r.x; r.z=r.x;
-       //create_lattice(&md,FCC,TM_LC_3C_SIC,C,M_C,
-       //               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
-       //               1,6,6,6,&r);
+       /**/
+       r.x=0.5*0.25*LC_SIC_ALBE; r.y=r.x; r.z=r.x;
+       create_lattice(&md,FCC,LC_SIC_ALBE,SI,M_SI,
+                      ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
+                      0,6,6,6,&r);
+       r.x+=0.25*LC_SIC_ALBE; r.y=r.x; r.z=r.x;
+       create_lattice(&md,FCC,LC_SIC_ALBE,C,M_C,
+                      ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
+                      1,6,6,6,&r);
+       /**/
 
        moldyn_bc_check(&md);
 
@@ -297,7 +282,7 @@ int main(int argc,char **argv) {
 
        /* create the simulation schedule */
        /* initial configuration */
-       moldyn_add_schedule(&md,100,1.0);
+       moldyn_add_schedule(&md,10000,1.0);
        /* adding atoms */
        //for(inject=0;inject<INJECT;inject++) {
        //      /* injecting atom and run with enabled t scaling */
@@ -315,8 +300,8 @@ int main(int argc,char **argv) {
        moldyn_set_log(&md,LOG_TOTAL_ENERGY,1);
        moldyn_set_log(&md,LOG_TEMPERATURE,1);
        moldyn_set_log(&md,LOG_PRESSURE,1);
-       moldyn_set_log(&md,VISUAL_STEP,1);
-       moldyn_set_log(&md,SAVE_STEP,1);
+       moldyn_set_log(&md,VISUAL_STEP,100);
+       moldyn_set_log(&md,SAVE_STEP,100);
        moldyn_set_log(&md,CREATE_REPORT,0);
 
        /*