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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