zero magnetization in scf calculation
Posted: Wed Feb 02, 2022 12:33 pm
Dear developer,
So far, I have done GW calculations with Yambo 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.
Input and output files are attached with pseudopotentials.
Best,
Mitra
So far, I have done GW calculations with Yambo 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.
Input and output files are attached with pseudopotentials.
Best,
Mitra