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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