Start with fcc Pd unit cell.
x supercell (2x2x2, P, add vacuum (eg. 5 bohr, no repetition) in all
3 directions.
This produces a 32 atom cluster.
Now edit the struct file and delete 18 atoms, all those which have a x,y
or z position of larger than 0.5.
Run nn and sgroup and accept the structures. It has 2 inequivalent atoms
with 48 symmetry operations.
Am 24.05.2022 um 09:06 schrieb Algerian Researcher:
Hello wien users
I want to simulate the nanoparticle structure of Palladium in fcc
structure.
To model the smallest particle with cubic shape we use the unit cell
with 14 atoms as mentioned in the article.
How to do that in wie2k
https://www.researchgate.net/publication/224621006_AB_initio_calculation_for_magnetism_of_Pd_nanoparticles
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