GENERAL INFO

Title: /In₂O₃-rearrangment/In₂O₃-Pd/In₂O₃-Pd-configurations In₂O₃-Pd-conf4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60355
Program: vasp 5.4.4
Author: Morales-Vidal, Jordi
Formula: In16O24Pd100
Calculation type: Geometry optimization
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.05
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 1352.0000
ENCUT: 500.00
EDIFF: 0.1E-05
EDIFFG: -.1E-01
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 13.92950058
b = 13.929500579731469
c = 21.823900223
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Pd 10.00
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 = 13.92950058
b = 13.929500579731469
c = 21.823900223
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Pd 10.00
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: -711.21430359 eV
E0: -711.02870834 eV
dE: 0.00003368617 eV
E-fermi: 2.3849 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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