GENERAL INFO

Title: /Coadsorption/NO3_H2O/top no3_h2o_top_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492808
Program: vasp 6.4.1
Author: Floriano Costa, Gabriel: Barroso-Martinez, Jaxiry: Fenoll Silvestre, Didac Armand: Escudero-Escribano, María: Garcia Melchor, Max
Formula: H2Ag64NO4
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: 735.0000
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: -83.83056398 eV
E0: -83.83947805 eV
dE: -3.374589E-7 eV
E-fermi: -1.9074 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

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