Title: Na-PB_HSE03_optimisation
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/2104
Program: vasp 5.3.3
Author: Hegner, Franziska Simone
Formula: C24Fe8N24Na4
Calculation type: Geometry optimization
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 : 20.0000
NELECT: 380.0000
ENCUT: 500.00
EDIFF: 0.1E-04
EDIFFG: -.1E-01
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 10.003517357
b = 10.003517357
c = 10.003517357
α = 90.0
β = 90.0
γ = 90.0
Lattice vectors
10.003517357 0.000000000 0.000000000
0.000000000 10.003517357 0.000000000
0.000000000 0.000000000 10.003517357
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: -626.50149758 eV
E0: -626.50149758 eV
dE: 0.00003246304 eV
E-fermi: -0.4652 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

Magnetization

Images :

Structure

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