I'm currently trying to evaluate the computer time needed for a ionic relaxation calculation with about 100 atoms.
I have done some smaller systems and am trying to estimate how the computer time will grow with increasing system size.
Is it correct to assume that (per iteration) the CPU time roughly scales linearly as
CPU ~ (Number of atoms) * (NBANDS)*(number of k-points)
?
Thanks for any help.
Scaling of VASP calculations
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Re: Scaling of VASP calculations
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