GENERAL INFO

Title: /Reaction-paths/Adsorbed-hydroxylated-species/In(OH)3-t-ZrO2 In(OH)₃-t-ZrO₂-r0809
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/109364
Program: vasp 5.4.4
Author: Ritopecki, Milica
Formula: CH7InO131Zr64
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: 1578.0000
ENCUT: 500.00
EDIFF: 0.1E-05
EDIFFG: 0.1E-02
POTIM: 0.0100

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 12.796999931
b = 14.485600471
c = 25.784200669
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Zr 12.00
O 6.00
In 13.00
H 1.00
C 4.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 12.7969999306222
b = 14.4856004707111
c = 25.7842006692444
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Zr 12.00
O 6.00
In 13.00
H 1.00
C 4.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -1871.14760397 eV
E0: -1871.14760397 eV
dE: 0.0001150718 eV
E-fermi: 0.6085 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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