My Community

Dear VASP forum,
I'd like to ask why I alsways get large U-value compared to other people. Attached is TiO2 case. Would somebody have a solution on this ?
Thank's & regards,
Hantarto

INCAR
ENCUT=500.0 ! cut off plane wave in eV
NSW=300 ! no of ionic steps
EDIFF=1E-4 ! eV
IBRION=2 ! the most reliable ion moving relaxation algorithm,
ISTART=1 ! start from scratch, p. 55
ALGO=FAST ! default Normal
LREAL=AUTO ! p. 70, default = .FALSE.
NSIM=4 ! p. 77 or 79, default = 4
IALGO=48 ! p. 76/77, integer selecting algorithm (48 is the most reliable)
ISPIN=2
ISMEAR=0
IVDW=1
VDW_S6=0.75
ISIF=3

LDAU=.TRUE.
LASPH=.TRUE.
#LDAUTYPE=2 ! default
LDAUL= 2 -1
LDAUU= 12.0 0.0
LDAUJ= 0.0 0.0 ! fixed
LDAUPRINT=2 ! maximum verbosity
LMAXMIX=4

LORBIT=11
AMIX=0.2
BMIX=0.0001
AMIXMAG=0.8
BMIXMAG=0.0001
VOSKOWN=1

LWAVE=.FALSE.

POSCAR
O2 Ti
1.0
3.7850000858 0.0000000000 0.0000000000
0.0000000000 3.7850000858 0.0000000000
0.0000000000 0.0000000000 9.5195999146
Ti O
4 8
Direct
0.000000000 0.000000000 0.000000000
0.500000000 0.500000000 0.500000000
0.000000000 0.500000000 0.250000000
0.500000000 0.000000000 0.750000000
0.000000000 0.000000000 0.210170001
0.500000000 0.500000000 0.710170031
0.000000000 0.500000000 0.460170001
0.500000000 0.000000000 0.960170031
0.500000000 0.000000000 0.539829969
0.000000000 0.500000000 0.039829999
0.500000000 0.500000000 0.289829999
0.000000000 0.000000000 0.789829969

KPOINTS
Automatic mesh
0 ! number of k-points = 0 ->automatic generation scheme
Gamma ! generate a Gamma centered grid
8 8 3 ! subdivisions N_1, N_2 and N_3 along recipr. l. vectors
0. 0. 0. ! optional shift of the mesh (s_1, s_2, s_3)

POTCAR
PAW_GGA Ti_sv 07Sep2000
PAW_GGA O 05Jan2001

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