Are non-selfconsistend DFT optimizations possible?


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Hi Grigory,

Give it a try and let me know. I implemented the noscf keyword to get non-selfconsistent energies based on vectors from a different calculation (xc functional) but I didn't check optimizations. Try the following in your input.

dft
xc some_functional_1
end
task dft energy

dft
noscf
xc some_functional_2
end
task dft optimize

This should do an optimize based on the second_functional

Best regards,
-Niri Govind