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
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