On Tue, Mar 30, 2021 at 4:20 PM Evgenii <[email protected]> wrote:
> Dielectric Tensor: > > ************************ 166.332153320312 0.000000000000 > 166.332275390625************************ 0.000000000000 > 0.000000000000 0.000000000000 1.116060253916 > This is the expected behavior for a zero-gap crystal: the dielectric constant diverges. > > Also, what is the best way to set the lattice parameters, via Ibrav or > CELL_PARAMETERS? > they are equivalent[*], as long as you provide correct data; but, if you specify the lattice parameters and atomic positions with the proper symmetry you are less likely to run into trouble with symmetry in poorly defined crystal structures. Paolo [*] but allow me to declare that the setting celldm(1)=1.889726 to convert from A to a.u. is abominable -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 206, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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