GENERAL INFO

Title: /Geometries_and_energies/CoO bulk
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53715
Program: vasp 5.4.4
Author: Nikačević, Pavle
Formula: Co4O4
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: F
IDIPOL: 0
NELECT: 60.0000
ENCUT: 450.00
EDIFF: 0.1E-05
EDIFFG: -.1E-01
POTIM: 0.5000
LDAUL: 2 -1
LDAUU: 4.32 0
LDAUJ: 1 0

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 4.238684502
b = 4.238684502
c = 4.238684502
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 = 4.235117336
b = 4.235117336
c = 4.235117336
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: -45.18674293 eV
E0: -45.17759643 eV
dE: 0.0001750695 eV
E-fermi: 7.6241 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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