Update file ASE_single_element_cluster_construction.py

ASE_single_element_cluster_construction.py

@@ -25,11 +25,11 @@ write(images=clusterDec2, filename=str(output_path) + "/" + str(filename) + ".xy
 
 
 # Create icosahedral cluster
-filename = "Au_cluster_icosahedron_small"
+filename = "Au_cluster_icosahedron_star"
 clusterIko1 = Icosahedron(element, noshells=3, latticeconstant=latticeconstant)
 write(images=clusterIko1, filename=str(output_path) + "/" + str(filename) + ".xyz", format="xyz")
 
-filename = "Au_cluster_icosahedron_large"
+filename = "Au_cluster_icosahedron_pentagon"
 clusterIko2 = Icosahedron(element, noshells=7, latticeconstant=latticeconstant)
 write(images=clusterIko2, filename=str(output_path) + "/" + str(filename) + ".xyz", format="xyz")
 
@@ -40,7 +40,7 @@ clusterOct1 = Octahedron(symbol=element, length=8, cutoff=3, latticeconstant=lat
 write(images=clusterOct1, filename=str(output_path) + "/" + str(filename) + ".xyz", format="xyz")
 
 filename = "Au_cluster_octahedron_large"
-clusterOct2 = Octahedron(symbol=element, length=9, cutoff=4, latticeconstant=latticeconstant)
+clusterOct2 = Octahedron(symbol=element, length=9, cutoff=2, latticeconstant=latticeconstant)
 write(images=clusterOct2, filename=str(output_path) + "/" + str(filename) + ".xyz", format="xyz")
 
 
@@ -48,7 +48,7 @@ write(images=clusterOct2, filename=str(output_path) + "/" + str(filename) + ".xy
 structure = "fcc"
 
 filename = "Au_cluster_111_e1=0p7_100_e2=0p7_fcc_aim290"
-clusterWullf1 = wulff_construction(element, surfaces=[(1,1,1), (1,0,0)], energies=[0.7, 0.7], size=290, structure=structure, rounding="closest", latticeconstant=latticeconstant)
+clusterWullf1 = wulff_construction(element, surfaces=[(1,1,1), (1,0,0)], energies=[0.7, 0.7], size=100, structure=structure, rounding="closest", latticeconstant=latticeconstant)
 write(images=clusterWullf1, filename=str(output_path) + "/" + str(filename) + ".xyz", format="xyz")
 
 filename = "Au_cluster_001_e1=0p4_101_e2=0p3_fcc_aim290"