El 06-08-2019 13:01, Paolo Giannozzi escribió: > On Tue, Aug 6, 2019 at 8:36 PM MARIA CATERINA CEVALLOS BRENES > <[email protected]> wrote: > >> However, I'm still not getting the dimerization expected. > > it's a known problem of DFT in simple GGA form: (almost) no dimerization in > polyacetylene. The funny thing is that if you do the calculation with an > unconverged k-point grid, you get a decent dimerization, that disappears if > you push the convergence of k-points > > 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 > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso [1]) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
Do you recommend to use LDA instead or B3LYP? Which one will give me the most accurate Peierls distortion's band gap and why? And also which pseudo-potential would you recommend me to use? Thanks :) Links: ------ [1] http://www.max-centre.eu/quantum-espresso
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