added albe potential (still wrong energy!)

[physik/posic.git] / sic.c

diff --git a/sic.c b/sic.c
index 3c815ba..73b2935 100644 (file)
--- a/sic.c
+++ b/sic.c
@@ -13,6 +13,7 @@
 /* potential */
 #include "potentials/harmonic_oscillator.h"
 #include "potentials/lennard_jones.h"
+#include "potentials/albe.h"
 
 #ifdef TERSOFF_ORIG
 #include "potentials/tersoff_orig.h"
@@ -84,6 +85,7 @@ int main(int argc,char **argv) {
        t_lj_params lj;
        t_ho_params ho;
        t_tersoff_mult_params tp;
+       t_albe_mult_params ap;
 
        /* atom injection counter */
        int inject;
@@ -105,6 +107,12 @@ int main(int argc,char **argv) {
        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);
+       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_potential3b_j1(&md,tersoff_mult_3bp_j1);
        set_potential3b_k1(&md,tersoff_mult_3bp_k1);
@@ -113,12 +121,18 @@ int main(int argc,char **argv) {
 #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 */
-       set_cutoff(&md,TM_S_SI);
+       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);
 
@@ -169,9 +183,47 @@ int main(int argc,char **argv) {
 
        tersoff_mult_complete_params(&tp);
 
+       /*
+         * albe mult potential parameters for SiC
+        */
+       ap.S[0]=ALBE_S_SI;
+       ap.R[0]=ALBE_R_SI;
+       ap.A[0]=ALBE_A_SI;
+       ap.B[0]=ALBE_B_SI;
+       ap.r0[0]=ALBE_R0_SI;
+       ap.lambda[0]=ALBE_LAMBDA_SI;
+       ap.mu[0]=ALBE_MU_SI;
+       ap.gamma[0]=ALBE_GAMMA_SI;
+       ap.c[0]=ALBE_C_SI;
+       ap.d[0]=ALBE_D_SI;
+       ap.h[0]=ALBE_H_SI;
+
+       ap.S[1]=ALBE_S_C;
+       ap.R[1]=ALBE_R_C;
+       ap.A[1]=ALBE_A_C;
+       ap.B[1]=ALBE_B_C;
+       ap.r0[1]=ALBE_R0_C;
+       ap.lambda[1]=ALBE_LAMBDA_C;
+       ap.mu[1]=ALBE_MU_C;
+       ap.gamma[1]=ALBE_GAMMA_C;
+       ap.c[1]=ALBE_C_C;
+       ap.d[1]=ALBE_D_C;
+       ap.h[1]=ALBE_H_C;
+
+       ap.Smixed=ALBE_S_SIC;
+       ap.Rmixed=ALBE_R_SIC;
+       ap.Amixed=ALBE_A_SIC;
+       ap.Bmixed=ALBE_B_SIC;
+       ap.r0_mixed=ALBE_R0_SIC;
+       ap.lambda_m=ALBE_LAMBDA_SIC;
+       ap.mu_m=ALBE_MU_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*TM_LC_3C_SIC,6*TM_LC_3C_SIC,6*TM_LC_3C_SIC,TRUE);
+       set_dim(&md,6*LC_SI,6*LC_SI,6*LC_SI,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 periodic boundary conditions in all directions */
        set_pbc(&md,TRUE,TRUE,TRUE);
@@ -179,21 +231,23 @@ int main(int argc,char **argv) {
        /* 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_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,
+                      ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
        //               ATOM_ATTR_2BP|ATOM_ATTR_HB,
+                      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*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);
+
        moldyn_bc_check(&md);
 
        /* testing configuration */
@@ -243,7 +297,7 @@ int main(int argc,char **argv) {
 
        /* create the simulation schedule */
        /* initial configuration */
-       moldyn_add_schedule(&md,1000,1.0);
+       moldyn_add_schedule(&md,100,1.0);
        /* adding atoms */
        //for(inject=0;inject<INJECT;inject++) {
        //      /* injecting atom and run with enabled t scaling */
@@ -261,8 +315,8 @@ 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,10);
-       moldyn_set_log(&md,SAVE_STEP,10);
+       moldyn_set_log(&md,VISUAL_STEP,1);
+       moldyn_set_log(&md,SAVE_STEP,1);
        moldyn_set_log(&md,CREATE_REPORT,0);
 
        /*