[Pw_forum] "starting and expected charge differ" in spin-polarized calculation

[李云海]

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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