Dear Aaron
look into the QE "official" papers.
hundreds and thousands atoms can be done and have been done (not on a
desktop pc, of course. You need an HPC facility).
I suppose no code can manage millions within DFT (QM/MM is a different thing).
HTH
Giuseppe
Quoting Aaron Friesz :
Hello, I'm looking for some help in determining how large I can make a
calculation, in terms of individual atoms. I have three possible runs and
I'd like to see if I can get an idea how feasible they are. The first has
hundreds, the second has thousands and the third has millions of atoms.
Has anyone done similar calculations? If so, how many atoms, how many
processors and how long did it take? I'm not looking to start a
competition, just interested in what has been done in these size ranges, if
anything.
Thanks for reading and any anecdotes,
Aaron
GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
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