GENERAL INFO

Title: /NOx_adsorbates/NO2/Ag211/4H no2_ag211_4H_freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/504391
Program: vasp 6.4.1
Author: Fenoll Silvestre, Didac Armand: Garcia Melchor, Max: Brennan-Pollak, Conor
Formula: H4Ag45NO2
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: 516.0000
EDIFF:
POTIM: 0.0200

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 7.108954
b = 8.706655
c = 31.729175
α = 90.0
β = 90.0
γ = 90.0
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: -63.26445531 eV
E0: -63.26455574 eV
dE: 0.0000170092 eV
E-fermi: -1.6824 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Vibrational frequencies


Choose frequency:

Structure

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