X-Git-Url: https://hackdaworld.org/cgi-bin/gitweb.cgi?a=blobdiff_plain;f=sic.c;h=2a2c7bc0081b09e8bcbf20e3de4d1e7178ce9507;hb=91e4a00285261865ffce4b9553d153b562c80ee6;hp=999d860937fe0641cd254c6db57b50636c78ea32;hpb=4871747c5c848e5881bea7949a41ceb589263841;p=physik%2Fposic.git

diff --git a/sic.c b/sic.c
index 999d860..2a2c7bc 100644
--- 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 */
@@ -146,32 +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_nn_dist(&md,LC_SI);
-
-	/* 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,
-	//                 T_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,100001,1.0);
 	//moldyn_add_schedule(&md,501,1.0);
 	//moldyn_add_schedule(&md,501,1.0);
 
@@ -182,7 +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,1000);
 	moldyn_set_log(&md,CREATE_REPORT,0);
 
 	/*