> The computational complexity of a calculation with hybrid functionals goes > as (Nk*Nb)^2*Npw log(Npw) or so, where Nk=number of k-points, Nb=number of > occupied bands, Npw=number of plane waves; with GGA functionals, as > Nk*Nb*Npw log(Npw) or Nk*Nb*Npw^2 >
well, no, as Nk*Nb*Npw log(Npw) or Nk*Nb^2*Npw Paolo > > > could you try to explain me how to reduce the computation time >> > > first of all you may try to reduce one of the sums over k-points using > options nq1,nq2,nq3, as explained in the example for hybrid. For a metal, > not sure it works well, though. Since you are using UltraSoft > PseudoPotentials, try option "tqr=.true." (real-space treatment of > augmentation functions): it should give a significant speedup. Another > significant improvement is contained in the forthcoming 6.0 version of QE, > but it doesn't work yet for USPP > > Paolo > -- > 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 > > -- 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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