diff --git a/ASE_single_element_cluster_construction.py b/ASE_single_element_cluster_construction.py new file mode 100644 index 0000000000000000000000000000000000000000..95c934f59830310fd62f703776b6b41e318a2719 --- /dev/null +++ b/ASE_single_element_cluster_construction.py @@ -0,0 +1,63 @@ +# 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") + + + + + + + diff --git a/README.md b/README.md index e1696aaf433faf18c00fe0856469c1bf121fc611..616cb9a4a9252f936fd4c3287465d376ef50b0bb 100644 --- a/README.md +++ b/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