[QE-users] zero magnetization in scf calculation

[mitra helmi]

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


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Mitra Helmi,Ph.D student
Ferdowsi university of Mashhad
Mashhad,Iran
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