To PWscf community,<br> I have a general question. I want to calculate a charge ordered state of nickelates. I specify two types of Ni atoms and relax the structure. It turns out that since the starting potential is from atoms, the two types of Ni have the same initial guess of charge density (correct me if I am wrong on this) and after relaxation, the two types of Ni have almost the same charge density (all the symmetries are intentionally broken). I wonder whether there is a way to give different charge density initial guess on the two types of Ni atoms in QE?<br>
Thank you very much.<br><br>Hanghui Chen<br>Department of Physics<br>Yale University<br>