GENERAL INFO

Title: /NiO-AFM U5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/36203
Program: vasp 5.4.4
Author: López, Núria
Formula: Ni40O40
Calculation type: Geometry optimization
Functional: PBE+U
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.05
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 640.0000
ENCUT: 500.00
EDIFF: 0.1E-05
EDIFFG: 0.1E-02
POTIM: 0.1000
LDAUL: 2 -1
LDAUU: 6.00 0.0
LDAUJ: 1.00 0.0

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 8.4656
b = 8.4656
c = 25.5759
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Ni 10.000
O 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 8.4656
b = 8.4656
c = 25.5759
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Ni 10.000
O 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

MOLECULAR INFO

Kpoint list

Scheme - gamma

2 2 1
0 0 0

JOB |

Gibbs energy: -405.56484929 eV
E0: -405.56484929 eV
dE: 0.0008301793 eV
E-fermi: -0.6302 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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