Dear all, I was performing spin-polarized calculation for a 2x2x2 MgO supercell with one Mg atom substituted with Sc, which was an open-shell system since Sc has 3 valence electrons. The scf calculation was OK, but in the nscf calculation I encountered "starting and expected charge differ" error.
This is the "SYSTEM" namelist of my scf run: --------------------------------------------------------------------------------------------------------------------- &SYSTEM ibrav = 0 celldm(1) = 1.889726125 ntyp = 3 nat = 16 ecutwfc = 60 force_symmorphic = .TRUE. nspin =2 tot_magnetization = 1.0 / "SYSTEM" for nscf run: --------------------------------------------------------------------------------------------------------------------- &SYSTEM ibrav = 0 celldm(1) = 1.889726125 ntyp = 3 nat = 16 ecutwfc = 60 force_symmorphic = .TRUE. nbnd = 480 nspin =2 tot_magnetization = 1.0 / How to solve this problem? Any suggestions are appreciated. Best, Yunhai Department of Physics, Southeast University, P.R.C. /
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