GENERAL INFO

Title: Au100-CO3rad
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/66903
Program: vasp 5.4.4
Author: Ibáñez-Alé, Enric
Formula: CAu72O3
Calculation type: Geometry optimization
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: 814.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: -.3E-01
POTIM: 0.1500

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 12.470612687
b = 12.470612687
c = 18.235306344
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Au 11.00
C 4.00
O 6.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 12.470612687
b = 12.470612687
c = 18.235306344
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Au 11.00
C 4.00
O 6.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -248.44265937 eV
E0: -248.43572729 eV
dE: 0.001421465 eV
E-fermi: 1.0281 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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