GENERAL INFO

Title: /NOx_adsorbates/NO3/flat/025ML_H/chelate no3_flat_025ML_chelate
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492823
Program: vasp 6.4.1
Author: Floriano Costa, Gabriel: Barroso-Martinez, Jaxiry: Fenoll Silvestre, Didac Armand: Escudero-Escribano, María: Garcia Melchor, Max
Formula: H4Ag64NO3
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: 731.0000
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
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -81.36149777 eV
E0: -81.36601054 eV
dE: 0.00003069713 eV
E-fermi: -2.0736 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

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