My Community

Desire to know as I can generate the positions of the atomos for the POSCAR (in the VASP), if desire to describe surfaces FCC(111) and FCC(100), not if there is some program that me can facilitate.

Thanks %-6 x)


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Arles V. Gil Rebaza
Lab. de Ciencias de Superficies y Medios Porosos
Departamento de Física
Universidad Nacional de San Luis
Chacabuco 917
D5700BWS San Luis - Argentina

for 1x1 fcc (001) and (111) surfaces, you can find examples for POSCAR in the VASP -workshop excercises: (Handson3.tgz of
http://cms.mpi.univie.ac.at/vasp-workshop)

[quote="admin"]for 1x1 fcc (001) and (111) surfaces, you can find examples for POSCAR in the VASP -workshop excercises: (Handson3.tgz of
http://cms.mpi.univie.ac.at/vasp-workshop)[/quote]

I am trying to understand the math of selecting the lattice direction of the unit cell and the co-ordinates of the atoms. If somebody can explain how it is done in this examples of (001) and (111) that will be a great help.