how many iterations does the iterative diagonalization takes in the nscf
calculation and how many in the scf one?
stefano
Vo, Trinh (388C) wrote:
> Dear PWSCF Users,
>
> I run the calculation for a system of 216 atoms (SiP). The CPU time for the
> calculation of 4x4x4 kpt mesh, which actually did calculation for 24 kpts due
> to symmetry, is 1d4h18m (~28h). When I performed a nscf calculation for
> 41kpts along 001 direction, the CPU time is 3d5h (~77h). Thus, the time for
> one kpt in scf calculation is ~1.17h/kpt, and 1.87h in nscf calculation. I
> am wondering how can it take more time for nscf calculation than for scf
> calculation. I don?t understand why. Could you explain to me what can cause
> this to happen. I use QE-4.1.2.
>
> Thank you very much,
>
> Trinh Vo
> CalTech/JPL
>
>
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