Dear Masoud Avi, Your scf calculations are not converged. You have an extremely small value of smearing parameter and too small grid of k points.
Please, choose a reasonable values of parameters in calculations. Best regards, Maksim Markov, Doctorant Laboratoire des Solides Irradies Ecole Polytechnique Route de Saclay 91128 Palaiseau tel: +33 1 69 33 44 97
