Title: f-Na2-PW_HSE03_dos
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/2131
Program: vasp 5.3.3
Author: Hegner, Franziska Simone
Formula: C24Fe8N24Na8
Calculation type: Single point
Functional: PBE0
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.02
ISMEAR: 0
LDIPOL: F
IDIPOL: 0
Multiplicity : 16.0000
NELECT: 416.0000
ENCUT: 500.00
EDIFF: 0.1E-05
POTIM: 0.5000

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 10.101739709
b = 10.101739709
c = 10.004442159
α = 90.0
β = 90.0
γ = 90.0
Lattice vectors
10.101739709 0.000000000 0.000000000
0.000000000 10.101739709 0.000000000
0.000000000 0.000000000 10.004442159
Nuclei charge

Coordinate type : Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z x y z
x y z Basis

MOLECULAR INFO

Kpoint list

Scheme - Monkhorst Pack

1 1 1
0 0 0

JOB |

Gibbs energy: -640.53413713 eV
E0: -640.53413713 eV
E-fermi: 1.498 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

DOS

s
py pz px
dxy dyz dz2 dxz dx2
f1 f2 f3 f4 f5 f6 f7