Yambo Community Forum

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

Dear Mitra,

I think this question should be addressed to the QE mailing list.

Best,
Daniele

Dear Daniele,

Although this question is related to QE; however, I would be happy to use your useful suggestions to solve this problem.

thanks and regards,
Mitra Helmi

Dear Mitra,

I would remove the startingpot and startingwfc from your input using the default value.
Next you can try to define a total_magnetization and see you find solution with lower energies than the one of zero magnetisation.

Best,
Daniele

Dear Daniele,

Thank you very much for your reply and guidance.


Best,
Mitra