Hello everyone,

I am doing calculations on GaAs (Quantum Espresso). I want to generate a supercell of GaAs (containing four Ga and four As).

&SYSTEM

celldm(1) = 10.22

ATOMIC POSITIONS (crystal)

Ga 0 0 0

Ga 0.5 0.5 0

Ga 0.5 0 0.5

Ga 0 0.5 0.5

As 0.75 0.25 0.25

As 0.25 0.75 0.25

As 0.25 0.25 0.75

As 0.75 0.75 0.75

I don't understand whether it is okay. Can anyone help me regarding that?

Thanks,

Jahid Hasan

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