I was trying to develop charges on a crystal by using Qeq. I found the ionization potential and electron affinity parameters to get the Mulliken electronegativity, which is used by Qeq. But it gave NaN on charges and those energies. The crystal structure is from the standard database. It seems there is something wrong blowing up the system. Can anyone know how to deal with it? I was using the same method successfully once before, but I have no idea why this time it is not working.
what happens, if you run that input withOUT fix qeq and just assign fixed charges to some small initial guess value? do you still get NaNs?