From c7f9f79dac7b5f9cf96daa5472a34125cbcd5525 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Gr=C3=B6ne=2C=20Tjark=20Leon=20Raphael?= <tjark.leon.raphael.groene@uni-hamburg.de> Date: Tue, 15 Apr 2025 10:01:48 +0000 Subject: [PATCH] Update file ASE_single_element_cluster_construction.py --- ASE_single_element_cluster_construction.py | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/ASE_single_element_cluster_construction.py b/ASE_single_element_cluster_construction.py index 95c934f..ce5facd 100644 --- a/ASE_single_element_cluster_construction.py +++ b/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" -- GitLab