GENERAL INFO

Title: /NOx_adsorbates/NO2/Flat/075ML_H/bridge no2_flat_075ML_bridge_freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492764
Program: vasp 6.3.2
Author: Floriano Costa, Gabriel: Barroso-Martinez, Jaxiry: Fenoll Silvestre, Didac Armand: Escudero-Escribano, María: Garcia Melchor, Max
Formula: H12Ag64NO2
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: 0
LDIPOL: F
IDIPOL: 0
NELECT: 733.0000
EDIFF:
POTIM: 0.0200

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
H 1.000
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: -101.96310050 eV
E0: -101.94619455 eV
dE: 0.0005292381 eV
E-fermi: -1.8695 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Vibrational frequencies


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Structure

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