GENERAL INFO

Title: U-Cu₂O-PBE+U-3-0-11-e⁻
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/24707
Program: vasp 5.4.4
Author: Dattila, Federico
Formula: Cu4O2
Calculation type: Geometry optimization
Functional: PBE+U
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.03
ISMEAR: 0
LDIPOL: F
IDIPOL: 0
NELECT: 56.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: -.3E-01
POTIM: 0.0200
LDAUL: 2 -1
LDAUU: 3.0 0.0
LDAUJ: 1.0 0.0

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 4.310724515
b = 4.310724515
c = 4.310724515
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Cu 11.00
O 6.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 4.310724515
b = 4.310724515
c = 4.310724515
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Cu 11.00
O 6.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

MOLECULAR INFO

Kpoint list

Scheme - Gamma

7 7 7
0 0 0

JOB |

Gibbs energy: -24.64699868 eV
E0: -24.64699868 eV
dE: 0.00100166 eV
E-fermi: 2.0271 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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