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 < [email protected]> 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 > > _______________________________________________ > users mailing list > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users > -- 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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