[QE-users] zero magnetization in scf calculation

[mitra helmi]

scf input file is attached.


On Sun, Feb 6, 2022 at 8:44 AM mitra helmi <mi.farimani at gmail.com> wrote:

> Dear all,
> So far, I have done DFT band structure calculations with QE for NiCl2
> using ONCV pseudopotentials, but now that I want to do these calculations
> for another member of this family, NiI2, with the same pseudopotentials,
> the output file of the scf calculations is completely wrong and even It
> also reports zero magnetization. I repeated the calculations with
> gaussian,mv and mp smearings and even different diagonalizations of david
> and cg, and I even did the calculations with dojo pseudopotentials, but the
> result did not differ. Please help me to solve this problem.
>
> thanks and regards,
> Mitra Helmi
>
>
> ------------
> Mitra Helmi,Ph.D student
> Ferdowsi university of Mashhad
> Mashhad,Iran
>
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