[Wien] How to creat the structure of GaAs clusters

[Michael Fischer]

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, you end up with a 3D-periodic structure. However, I do not 
have any experience how large this amount of vacuum should be.

Greetings
Michael