There is a link on the QE web site to benchmarks, but most of them use ultrasoft PPs or PAW. If you want a FFT-dominated benchmark, you should use norm-conserving PP's and a high cutoff. A suitable example could be CPV/examples/example04, containing 32 to 256 water molecules (for cp.x, but it can be easily adapted to pw.x)
Paolo On Wed, Jun 19, 2019 at 5:11 AM 刘泽世 <[email protected]> wrote: > Dear Quantum Espresso's community, > > > I'm looking for a QE benchmark (or input problem) where FFT dominantes > the execution time. can you give me a hint to find one? > > > Thanks in advance. > > > Zeshi Liu > > Institute of Computing Technology > > Chinese Academy of Sciences > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > 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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