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