GENERAL INFO

Title: /NOx_adsorbates/NO2/Flat/bare/fcc no2_flat_bare_fcc
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492752
Program: vasp 6.4.2
Author: Floriano Costa, Gabriel: Barroso-Martinez, Jaxiry: Fenoll Silvestre, Didac Armand: Escudero-Escribano, María: Garcia Melchor, Max
Formula: Ag64NO2
Calculation type: Single point
Functional: N/A
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.20
ISMEAR: 1
LDIPOL: F
IDIPOL: 0
NELECT: 721.0000
EDIFF:
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 11.94613250123068
b = 11.946131267481704
c = 24.445825
α = 86.5
β = 86.5
γ = 60.0
Nuclei charge
Ag 11.000
N 5.000
O 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -63.36270996 eV
E0: -63.37081967 eV
dE: 3.572495E-8 eV
E-fermi: -1.7901 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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