can somebody tell the maximum Si system size with DZP basis set which
Siesta can handle?
Relax in less than a month? Only Gamma k-point. Using cluster, parallel
calculations.
Ruslan,
I did a graphene flake (i.e. lots of vacuum) with more than 600 atoms,
300Ry cutoff and DZP, on 6 to 18 processors. It was slow, but converged
in about a month.
If you have a bulk Si (i.e. no vacuum) it could be faster (or at least
less memory demanding).
Try to relax using spin-unpolarized calculation first and only then
continue with spin, if required.
Alex.
