Input file for GaAs geometry optimization


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Hi,

Are you trying to do perform a periodic or molecular calculation ?

Our Gaussian basis DFT module is for molecular systems while the planewave module can handle periodic systems. Your input specifications above will invoke the Gaussian DFT module. In other words, the calculation will only be performed on 2 atoms.

Best,
-Niri
niri.govind@pnnl.gov