X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=sic.c;h=30de32874025ff60b8dfae01224730c95032c037;hb=25c22fe95e80365056c6a7fadc548119360ca8ce;hp=426998a15fefbf87e436408189a3a1a746f1d8eb;hpb=0fbd532d8ddce9848df592ed586ffba439369284;p=physik%2Fposic.git

diff --git a/sic.c b/sic.c
index 426998a..30de328 100644
--- a/sic.c
+++ b/sic.c
@@ -210,12 +210,13 @@ int main(int argc,char **argv) {
 
 	/* set (initial) dimensions of simulation volume */
 #ifdef ALBLE
-	set_dim(&md,6*LC_SI_ALBE,6*LC_SI_ALBE,6*LC_SI_ALBE,TRUE);
-	//set_dim(&md,6*LC_C_ALBE,6*LC_C_ALBE,6*LC_C_ALBE,TRUE);
-	//set_dim(&md,6*LC_SIC_ALBE,6*LC_SIC_ALBE,6*LC_SIC_ALBE,TRUE);
+	//set_dim(&md,8*ALBE_LC_SI,8*ALBE_LC_SI,8*ALBE_LC_SI,TRUE);
+	//set_dim(&md,8*ALBE_LC_C,8*ALBE_LC_C,8*ALBE_LC_C,TRUE);
+	set_dim(&md,8*ALBE_LC_SIC,8*ALBE_LC_SIC,8*ALBE_LC_SIC,TRUE);
 #else
-	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,8*LC_SI,8*LC_SI,8*LC_SI,TRUE);
+	//set_dim(&md,8*LC_C,8*LC_C,8*LC_C,TRUE);
+	set_dim(&md,8*TM_LC_SIC,8*TM_LC_SIC,8*TM_LC_SIC,TRUE);
 #endif
 
 	/* set periodic boundary conditions in all directions */
@@ -223,28 +224,40 @@ int main(int argc,char **argv) {
 
 	/* create the lattice / place atoms */
 #ifdef ALBLE
-	create_lattice(&md,DIAMOND,LC_SI_ALBE,SI,M_SI,
+	//create_lattice(&md,DIAMOND,ALBE_LC_SI,SI,M_SI,
+	//create_lattice(&md,DIAMOND,ALBE_LC_C,C,M_C,
 #else
-	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,SI,M_SI,
 #endif
-	               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);
+	//               0,8,8,8,NULL);
+	//               1,8,8,8,NULL);
 
-	/* create centered zinc blende lattice */
-	/*
-	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,
+	/* create zinkblende structure */
+	/**/
+#ifdef ALBE
+	r.x=0.5*0.25*ALBE_LC_SIC; r.y=r.x; r.z=r.x;
+	create_lattice(&md,FCC,ALBE_LC_SIC,SI,M_SI,
+	               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
+	               0,8,8,8,&r);
+	r.x+=0.25*ALBE_LC_SIC; r.y=r.x; r.z=r.x;
+	create_lattice(&md,FCC,ALBE_LC_SIC,C,M_C,
 	               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,
+	               1,8,8,8,&r);
+#else
+	r.x=0.5*0.25*TM_LC_SIC; r.y=r.x; r.z=r.x;
+	create_lattice(&md,FCC,TM_LC_SIC,SI,M_SI,
+	               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
+	               0,8,8,8,&r);
+	r.x+=0.25*TM_LC_SIC; r.y=r.x; r.z=r.x;
+	create_lattice(&md,FCC,TM_LC_SIC,C,M_C,
 	               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
-	               1,6,6,6,&r);
-	*/
+	               1,8,8,8,&r);
+#endif
+	/**/
 
+	/* check for right atom placing */
 	moldyn_bc_check(&md);
 
 	/* testing configuration */
@@ -283,6 +296,9 @@ int main(int argc,char **argv) {
 	set_temperature(&md,atof(argv[2])+273.0);
 	set_pressure(&md,BAR);
 
+	/* set amount of steps to skip before average calc */
+	set_mean_skip(&md,500);
+
 	/* set p/t scaling */
 	//set_pt_scale(&md,0,0,T_SCALE_BERENDSEN,100.0);
 	//set_pt_scale(&md,P_SCALE_BERENDSEN,0.001,
@@ -295,7 +311,7 @@ int main(int argc,char **argv) {
 
 	/* create the simulation schedule */
 	/* initial configuration */
-	moldyn_add_schedule(&md,3000,1.0);
+	moldyn_add_schedule(&md,1500,1.0);
 	//moldyn_add_schedule(&md,1000,1.0);
 	//moldyn_add_schedule(&md,1000,1.0);
 	//moldyn_add_schedule(&md,1000,1.0);