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Posted: **Sat Apr 16, 2016 3:35 pm**

Dear admin,

We used HSE06 method to make a static calculation for β MnO2. Valence electron configurations of the potentials (PAW-PBE) were taken as 3d6 4s1 for Mn, and 2s2 2p4 for O. However, the produced DOS is different from the literatures. In literatures, the fermi surface is just at the top of valance band, whereas in our work, the fermi surface is at the middle of forbidden band. So is it reasonable?

The results are as following:
gerp " 19 " OUTCAR |sort -nk 2:

19 0.9849 1.00000
19 0.9888 1.00000
.
.
.
.
.
19 1.8756 1.00000

gerp " 20 " OUTCAR |sort -nk 2:

20 3.3881 0.00000
20 3.4833 0.00000
.
.
.
.
.
20 5.2529 0.00000

E-fermi : 2.6377

Thank you!

INCAR:

SYSTEM = MnO2

LWAVE=.FALSE.
LCHARG=.FALSE.

ISTART=0
ICHARG=2
ALGO=All
PREC=Normal

LASPH=.TRUE.

TIME=0.4
LHFCALC =.TRUE.
PRECFOCK = Fast
HFSCREEN = 0.2
#NKRED = 2

#LPLANE = .TRUE.
NPAR = 4
#LSCALU = .FALSE.
#NSIM = 4

ISPIN=2

LORBIT=10

ENCUT=500
ISMEAR=0
SIGMA=0.2

MAGMOM=0 0 0 0 1 -1

NELM=1000

KPOINTS:

AUTO GRID
0
M
8 8 12
0 0 0

POSCAR:

(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
Direct
0.3061426209413085 0.3061426209413085 0.0000000000000000
0.8061426209413085 0.1938573790586915 0.5000000000000000
0.1938573790586915 0.8061426209413085 0.5000000000000000
0.6938573790586915 0.6938573790586915 0.0000000000000000
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.5000000000000000 0.5000000000000000 0.5000000000000000

Posted: **Mon Apr 18, 2016 3:13 pm**

The position of the Fermi level of insulators is still a matter of debate.
The top edge of the valence band or the centre of the gap?
You can choose which position you will use.

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