GENERAL INFO

Title: /In2M2O4 In₂Au₂O₄
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/34273
Program: vasp 5.4.1
Author: Morales-Vidal, Jordi
Formula: Au2In79O118
Calculation type: Geometry optimization
Functional: PBE
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.05
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 1757.0000
ENCUT: 500.00
EDIFF: 0.1E-05
EDIFFG: -.3E-01
POTIM: 0.1500

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 14.5582
b = 14.558199971096736
c = 26.0
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Au 11.00
In 13.00
O 6.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 14.5582
b = 14.558199971096736
c = 26.0
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Au 11.00
In 13.00
O 6.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -1080.98066038 eV
E0: -1080.97731480 eV
dE: 0.0003062371 eV
E-fermi: 1.6693 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

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