GENERAL INFO

Title: /Model_System/Bader Cu2Obulk
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198399
Program: vasp 5.4.4
Author: Vidal López, Anna
Formula: Cu4O2
Calculation type: Single point
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
POTIM: 0.5000

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 4.354821507
b = 4.354821507
c = 4.354821507
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: -11.98281388 eV
E0: -11.98281388 eV
E-fermi: 3.9164 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

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