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<body class='hmmessage'><div dir='ltr'>Dear all,<br><br>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. <br><br>This is the "SYSTEM" namelist of my scf run:<br>---------------------------------------------------------------------------------------------------------------------<br>&SYSTEM<br>  ibrav            = 0<br>  celldm(1)        = 1.889726125<br>  ntyp             = 3<br>  nat              = 16<br>  ecutwfc          = 60<br>  force_symmorphic = .TRUE.<br>  nspin             =2 <br>  tot_magnetization = 1.0<br>/<br><br>"SYSTEM" for nscf run:<br>---------------------------------------------------------------------------------------------------------------------<br>&SYSTEM<br>  ibrav            = 0<br>  celldm(1)        = 1.889726125<br>  ntyp             = 3<br>  nat              = 16<br>  ecutwfc          = 60<br>  force_symmorphic = .TRUE.<br>  nbnd             = 480<br>  nspin             =2<br>  tot_magnetization = 1.0<br>/<br><br>How to solve this problem? Any suggestions are appreciated.<br><br>Best,<br>Yunhai<br><br>Department of Physics, Southeast University, P.R.C.<br><br>/<br>                                          </div></body>


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