Confused results of bader charge analysis for MnO2
Posted: Sat Apr 09, 2016 4:20 pm
Dear admin,
We have make a bader charge calculation for β‑MnO2. Valence electron configurations of the potentials (PAW-PBE) were taken as 3d6 4s1 for Mn, and 2s2 2p4 for O. I think the oxidation state of the Mn cation in the MnO2 is estimated to be +4, and the number of valence electrons should be 3, rather than 5.17. So what's wrong with my calculation?
INCAR:
I am looking forward to your reply. Thank you!
We have make a bader charge calculation for β‑MnO2. Valence electron configurations of the potentials (PAW-PBE) were taken as 3d6 4s1 for Mn, and 2s2 2p4 for O. I think the oxidation state of the Mn cation in the MnO2 is estimated to be +4, and the number of valence electrons should be 3, rather than 5.17. So what's wrong with my calculation?
INCAR:
KPOINTS:SYSTEM = MnO2
LWAVE=.FALSE.
LCHARG=.TRUE.
LAECHG=.TRUE.
ISTART=0
ICHARG=2
ALGO=Normal
PREC=HIGH
LASPH=.TRUE.
LPLANE = .TRUE.
NPAR = 4
LSCALU = .FALSE.
NSIM = 4
ISPIN=2
LORBIT=10
ENCUT=500
ISMEAR=0
SIGMA=0.2
LDAU=.TRUE.
LDAUTYPE=2
LDAUL= -1 2
LDAUU= 0.0 6.1
LDAUJ= 0.0 1.0
MAGMOM=0 0 0 0 1 -1
NELM=1000
NGXF=100
NGYF=100
NGZF=70
POSCAR:AUTO GRID
0
M
13 13 20
0 0 0
(MnO2) (P4_2/mnm)
1.00000000000000
4.4585865856222124 0.0000000000000000 0.0000000000000000
0.0000000000000000 4.4585865856222124 0.0000000000000000
0.0000000000000000 0.0000000000000000 2.9477168866617549
O Mn
4 2
Selective dynamics
Direct
0.3061426209413097 0.3061426209413097 0.0000000000000000 T T T
0.8061426209413097 0.1938573790586903 0.5000000000000000 T T T
0.1938573790586903 0.8061426209413097 0.5000000000000000 T T T
0.6938573790586903 0.6938573790586903 0.0000000000000000 T T T
0.0000000000000000 0.0000000000000000 0.0000000000000000 T T T
0.5000000000000000 0.5000000000000000 0.5000000000000000 T T T
I am looking forward to your reply. Thank you!