X-Git-Url: https://www.hackdaworld.org/gitweb/?a=blobdiff_plain;f=sic.c;h=f97ffe872b2938523f5dc1259f56cd240643a270;hb=cb177e7c208a85b45d77b09fcada23b62d0248b5;hp=b5d4596fe7fc542ed79901768a21f7ec7cf112bf;hpb=f3e4193447ac49a8953515910d4b4e6ce2c7608b;p=physik%2Fposic.git

diff --git a/sic.c b/sic.c
index b5d4596..f97ffe8 100644
--- 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);
 
 	/*