[Wien] How to creat the structure of GaAs clusters

Hello, correct me if I understand you wrongly, but if you want to calculate a cluster in the sense of a small "molecule" (e.g. a Ga3As3-particle in void space), it would be necessary to add a certain amount of vacuum in the step of the supercell generation in all three directions. Otherwise, y

[Wien] How to creat the structure of GaAs clusters

1. Create zinc blende 2-atom basis cell using 'StructGen' in w2web: Lattice type: F Lattice parameters: ~10.61 bohr (if you use LDA) Ga at x=y=z=0 As at x=y=z=1/4 2. Use supercell-programm to create supercells of the size you need. For instance, if you want to have 1x1x2 supe

[Wien] How to creat the structure of GaAs clusters

Dear all Wien users... I want to calculate GaAs clusters (n = 2 - 10 atoms)..for examples Ga2As3, Ga3As3 and othersBut I don't know how to create its structure... Can anyone help me to create the structure of GaAs clusters in wien Thanks in advance and best wishes Zira