Update 2 files

- /ASE_single_element_cluster_construction.py
- /README.md

ASE_single_element_cluster_construction.py

+# Load ase modules to create clusters
+from ase.io import write
+from ase.cluster import Decahedron
+from ase.cluster import Icosahedron
+from ase.cluster import Octahedron
+from ase.cluster import wulff_construction
+
+# Define output directory
+output_path = r'C:\Users\admin\Nextcloud\MyData\\'
+
+# Elemnent you want to try and it´s lattice constant
+element = "Au"
+latticeconstant = 4.08
+
+
+# Create decosahedral cluster
+filename = "Au_cluster_decosahedron_small"
+clusterDec1 = Decahedron(element, p=2, q=1, r=3, latticeconstant=latticeconstant)
+write(images=clusterDec1, filename=str(output_path) + "/" + str(filename) + ".xyz", format="xyz")
+
+filename = "Au_cluster_decosahedron_large"
+clusterDec2 = Decahedron(element, p=7, q=2, r=0, latticeconstant=latticeconstant)
+write(images=clusterDec2, filename=str(output_path) + "/" + str(filename) + ".xyz", format="xyz")
+
+
+
+# Create icosahedral cluster
+filename = "Au_cluster_icosahedron_small"
+clusterIko1 = Icosahedron(element, noshells=3, latticeconstant=latticeconstant)
+write(images=clusterIko1, filename=str(output_path) + "/" + str(filename) + ".xyz", format="xyz")
+
+filename = "Au_cluster_icosahedron_large"
+clusterIko2 = Icosahedron(element, noshells=7, latticeconstant=latticeconstant)
+write(images=clusterIko2, filename=str(output_path) + "/" + str(filename) + ".xyz", format="xyz")
+
+
+# Create octahedral cluster
+filename = "Au_cluster_octahedron_small"
+clusterOct1 = Octahedron(symbol=element, length=8, cutoff=3, latticeconstant=latticeconstant)
+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)
+write(images=clusterOct2, filename=str(output_path) + "/" + str(filename) + ".xyz", format="xyz")
+
+
+# Create cluster with the wulff generator
+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)
+write(images=clusterWullf1, filename=str(output_path) + "/" + str(filename) + ".xyz", format="xyz")
+
+filename = "Au_cluster_001_e1=0p4_101_e2=0p3_fcc_aim290"
+clusterWullf2 = wulff_construction(element, surfaces=[(0,0,1), (1,0,1)], energies=[0.4, 0.3], size=290, structure=structure, rounding="closest", latticeconstant=latticeconstant)
+write(images=clusterWullf2, filename=str(output_path) + "/" + str(filename) + ".xyz", format="xyz")
+
+
+
+
+
+
+

README.md

@@ -18,6 +18,6 @@ For open source projects, say how it is licensed.
 ## Project status
 
 Planned inclusions:
-- [ ] Orbital Plots
+- [x] Orbital Plots
 - [ ] ASE