GENERAL INFO

Title: /Model_System/Models Cu2O
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198376
Program: vasp 5.4.4
Author: Vidal López, Anna
Formula: Cu4O2
Calculation type: Geometry optimization
Functional: N/A
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.05
ISMEAR: -5
LDIPOL: F
IDIPOL: 0
NELECT: 56.0000
ENCUT: 520.00
EDIFF: 0.1E-04
EDIFFG: -.1E-01
POTIM: 0.5000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 4.287813
b = 4.287813
c = 4.287813
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Cu 11.000
O 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 4.350711525
b = 4.350711525
c = 4.350711525
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Cu 11.000
O 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -11.97861676 eV
E0: -11.97861676 eV
dE: 0.01103049 eV
E-fermi: 3.8237 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

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