Input file for GaAs geometry optimization


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GaAs
Hi Bert,

My trial input looks like:

Jun 2nd 9:19 am Local TimeJun 2nd 9:19 am Local TimeJun 2nd 9:19 am Local TimeJun 2nd 9:19 am Local TimeJun 2nd 9:19 am Local TimeJun 2nd 9:19 am Local Time~
title "GaAs"

geometry units angstroms
Ga 0.0 0.0 -2.5
As 0.0 0.0 2.5
end

basis
Ga library sto-3g
As library sto-3g
end

dft; direct; end

task dft optimize


The goal is to optimize accurately the GaAs structure (using quality DFT functional). Either PW or Gaussian (any would do,
or as required by accuracy goal).