Dear users,
First, I want to apologize for my very basic question. I am new to DFT.
I know first step to do any kind of DFT calculations is to relax the cell
parameters. But unfortunately, I don't know how to do that. I tried to run the
attached input file but it does not seem to be correct.
My second question is what will differ if I want to relax my structure using
LDA or GGA? Is it just using different pseudopotential files? Which
approximation is more accurate for phonon calculations?
And my last question is, is it possible to obtain the relaxed cell parameters
based on angstrom?
Thank you so much in advance.
Kind Regards,
Ali
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