[QE-users] Using charge density from previous calculation as starting point for different k-point grid

[Paolo Giannozzi]

It is straightforward to restart from the previously computed charge
density (startingpot='file') but restarting from a subset of available
k-points and compute from scratch the missing ones is not implemented.

Paolo

On Mon, Jul 16, 2018 at 6:10 PM, Marcos Veríssimo Alves <
marcos.verissimo.alves at gmail.com> wrote:

> Hi all,
>
> I am performing a calculation for a 129-atom system including Fe, which
> demands rather large values of ecutwfc and ecutrho with respect to other
> elements present (Cu and N). I have performed a spin-polarized scf
> calculation for my slab using a 5x5x3 Monkhorst-Pack grid, and now I'd like
> to re-run the calculation with a denser k-point mesh (say, 8x8x6).
>
> The thing is, it would be good to use the charge density and wavefunctions
> from the previous calculation as input to the new calculations, in order to
> save time. However, since the wavefunctions are written for the different
> k-points used in the particular calculation (assuming that the default
> value of wf_collect=.true.), how could I restart the calculation with a
> denser k-mesh using as much data as possible from the previous calculation?
>
> Sorry if this is a too basic question, but I have searched the
> documentation and could not find it. Any tips will be greatly appreciated.
>
> Best regards,
>
> Marcos
>
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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