GENERAL INFO

Title: /CO2-adsorption CO₂-ref-au-H2O-CO2-t-2901-fs
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/27857
Program: vasp 5.4.4
Author: Dattila, Federico
Formula: H144Au108O72
Calculation type: Single point
Functional: PBE
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.03
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 1764.0000
ENCUT: 450.00
EDIFF: 0.1E-04
POTIM: 0.0500

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 15.265013
b = 15.265012709210463
c = 30.0
α = 90.0
β = 90.0
γ = 60.0
Lattice vectors
15.265013000 0.000000000 0.000000000
7.632506000 13.219889000 0.000000000
0.000000000 0.000000000 30.000000000
Nuclei charge
Coordinate type : Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w
x y z Basis

MOLECULAR INFO

Kpoint list

Scheme - Gamma

1 1 1
0 0 0

JOB |

Gibbs energy: -1402.34446308 eV
E0: -1402.31308672 eV
dE: 7.078052E-8 eV
E-fermi: 0.7397 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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