magnetic impurity in ZnO non-convergence problem

[okuno]

Dear Vasp Users and administrator

I am now woking the magnetic impurity in ZnO by Vasp (ver4.6).
ZnO (3*3*2 supercell) we set two V with
But, the calculation does not converged until 100 SCF cycle.
We set mixing parameter

AMIX=0.1
BMIX=0.0001
AMIX_MAG=0.1
BMIX_MAG=0.0001

but it does not converged. How should we treat such a difficult convergence
problem or does my calculation has mistake?
We set POTCAR file by V_sv pawGGA in V atom.

If I can get some suggestion, I'm very happy.

My input INCAR file are

SYSTEM=ZnO_V_model1

ENCUT=400.0
PREC=High
ISMEAR=0
SIGMA=0.1
ICHARG=2
EDIFF=1e-5

GGA=91

ISPIN=2
VOSKOWN=1
MAGMOM=0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \
1.0 -1.0


AMIX=0.1
BMIX=0.0001
AMIX_MAG=0.1
BMIX_MAG=0.0001

#ISIF=3
#IBRION=2
#NSW=100
#EDIFFG=-0.001
NELMIN=5
NELM=100

LORBIT=11
LREAL=Auto

LDAU=.TRUE.
LDAUL=-1 -1 2
LDAUU=0.0 0.0 4.0
LDAUJ=0.0 0.0 0.0
LDAUTYPE=2
LDAUPRINT=2

and POSCAR file are

ZnO_with_V
1.000000000000
9.210146523136 -15.952441723225 0.000000000000
9.210146523136 15.952441723225 0.000000000000
0.000000000000 0.000000000000 19.673559321897
34 36 2
Direct
0.111111111100 0.222222222200 0.500000000000
0.111111111100 0.555555555600 0.000000000000
0.111111111100 0.555555555600 0.500000000000
0.111111111100 0.888888888900 0.000000000000
0.111111111100 0.888888888900 0.500000000000
0.444444444400 0.222222222200 0.500000000000
0.444444444400 0.555555555600 0.000000000000
0.444444444400 0.555555555600 0.500000000000
0.444444444400 0.888888888900 0.000000000000
0.444444444400 0.888888888900 0.500000000000
0.777777777800 0.222222222200 0.000000000000
0.777777777800 0.222222222200 0.500000000000
0.777777777800 0.555555555600 0.000000000000
0.777777777800 0.555555555600 0.500000000000
0.777777777800 0.888888888900 0.000000000000
0.777777777800 0.888888888900 0.500000000000
0.222222222200 0.111111111100 0.250000000000
0.222222222200 0.111111111100 0.750000000000
0.222222222200 0.444444444400 0.250000000000
0.222222222200 0.444444444400 0.750000000000
0.222222222200 0.777777777800 0.250000000000
0.222222222200 0.777777777800 0.750000000000
0.555555555600 0.111111111100 0.250000000000
0.555555555600 0.111111111100 0.750000000000
0.555555555600 0.444444444400 0.250000000000
0.555555555600 0.444444444400 0.750000000000
0.555555555600 0.777777777800 0.250000000000
0.555555555600 0.777777777800 0.750000000000
0.888888888900 0.111111111100 0.250000000000
0.888888888900 0.111111111100 0.750000000000
0.888888888900 0.444444444400 0.250000000000
0.888888888900 0.444444444400 0.750000000000
0.888888888900 0.777777777800 0.250000000000
0.888888888900 0.777777777800 0.750000000000
0.111111111100 0.222222222200 0.191000000000
0.111111111100 0.222222222200 0.691000000000
0.111111111100 0.555555555600 0.191000000000
0.111111111100 0.555555555600 0.691000000000
0.111111111100 0.888888888900 0.191000000000
0.111111111100 0.888888888900 0.691000000000
0.444444444400 0.222222222200 0.191000000000
0.444444444400 0.222222222200 0.691000000000
0.444444444400 0.555555555600 0.191000000000
0.444444444400 0.555555555600 0.691000000000
0.444444444400 0.888888888900 0.191000000000
0.444444444400 0.888888888900 0.691000000000
0.777777777800 0.222222222200 0.191000000000
0.777777777800 0.222222222200 0.691000000000
0.777777777800 0.555555555600 0.191000000000
0.777777777800 0.555555555600 0.691000000000
0.777777777800 0.888888888900 0.191000000000
0.777777777800 0.888888888900 0.691000000000
0.222222222200 0.111111111100 0.441000000000
0.222222222200 0.111111111100 0.941000000000
0.222222222200 0.444444444400 0.441000000000
0.222222222200 0.444444444400 0.941000000000
0.222222222200 0.777777777800 0.441000000000
0.222222222200 0.777777777800 0.941000000000
0.555555555600 0.111111111100 0.441000000000
0.555555555600 0.111111111100 0.941000000000
0.555555555600 0.444444444400 0.441000000000
0.555555555600 0.444444444400 0.941000000000
0.555555555600 0.777777777800 0.441000000000
0.555555555600 0.777777777800 0.941000000000
0.888888888900 0.111111111100 0.441000000000
0.888888888900 0.111111111100 0.941000000000
0.888888888900 0.444444444400 0.441000000000
0.888888888900 0.444444444400 0.941000000000
0.888888888900 0.777777777800 0.441000000000
0.888888888900 0.777777777800 0.941000000000
0.444444444400 0.222222222200 0.000000000000
0.111111111100 0.222222222200 0.000000000000

[liuhongfei]

1. Your POSCAR is not correct. the lattice constant of ZnO is a = 3.25 Angstrom and c = 5.2 A. so, a 3*3*2 supercell's c will be 10.4 A.
19.673, in your POSCAR, is large then the correct value. so the wrong structure may cause the difficult convergence.

2. MAGMOM = 70*0 1 -1, is equivalent to yours.

[okuno]

Dear Liuhongfei.

Thank you for find my mistake, and sorry for my stupid mistake.

I set Bohr unit for the lattice constant instead of Angstrom.

Sincerely.