However, I'm not sure on how to do either. Do i just increase the nbnd number and increase the degauss value?
Hello, the value of smearing you are using is quite large, I would try to reduce it first. Also, as you have not done it already, reduce mixing_beta (maybe 0.3 or 0.1) and try a Thomas-Fermi type mixing (mixing_mode="local-TF")
However, if the magnetic state you are asking for is not the ground state one, converge may be very difficult. This is because you are trying to converge to a local minimum, which may be shallow. If your are scanning all the possible magnetic states, you can just throw this away. If you want this specifically, and you fail to converge it no matter what, you may have to use constrained magnetization or DFT+U (but then, comparing the energies of different magnetic states will be very tricky).
Please note that "crystal_b" is not a valid option for the atomic positions, I think the code just interprets it as "crystal", but you may want to check.
cheers -- Lorenzo Paulatto - Paris _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
