[QE-users] Large calculation Anecdotes

[Giuseppe Mattioli]

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 <friesz at usc.edu>:

> 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
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