GENERAL INFO

Title: /Geometries_and_energies/CoO/100 clean
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53716
Program: vasp 5.4.4
Author: Nikačević, Pavle
Formula: Co32O32
Calculation type: Geometry optimization
Functional: N/A+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: 480.0000
ENCUT: 450.00
EDIFF: 0.1E-05
EDIFFG: -.1E-01
POTIM: 0.1500
LDAUL: 2 -1 -1
LDAUU: 4.32 0 0
LDAUJ: 1 0 0

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 8.470234672
b = 8.470234672
c = 20.0
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Co 9.000
O 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 8.470234672
b = 8.470234672
c = 20.0
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Co 9.000
O 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -381.02586554 eV
E0: -381.02586554 eV
dE: 0.000161247 eV
E-fermi: 1.1027 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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