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

[Pietro Delugas]

Hi Marcos.

You can use the old density (startingpot='file' in electrons) but not 
the wavefunctions.

If I understand well you are asking whether there is a way to read the 
wavefunctions only for those k-point which were in the first and in the 
new computations. This option is not implemented and I am not sure that 
it would make you save a significant amount of time.

Just to ask, but if it is a slab, supposing it is perpendicular to the z 
axis,  why are you using 3 and 6  points in that direction  shouldn't 
one point be sufficient ?


greetings - pietro




On 16/07/2018 18:10, Marcos Veríssimo Alves 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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