GENERAL INFO

Title: /Reaction-paths/Adsorbed-hydroxylated-species/Carbonates/In(OH)3-m-ZrO2/low-coverage In(OH)₃-m-ZrO₂-r0506a_1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/109660
Program: vasp 5.4.4
Author: Ritopecki, Milica
Formula: C2H7InO134Zr64
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: 1600.0000
ENCUT: 500.00
EDIFF: 0.1E-05
EDIFFG: -.3E-01
POTIM: 0.2000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 13.625800133
b = 14.757200240810649
c = 27.086000443
α = 90.0
β = 90.0
γ = 63.77
Nuclei charge
Zr 12.00
O 6.00
In 13.00
H 1.00
C 4.00
O 6.00
C 4.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 13.6258001328
b = 14.757200240987462
c = 27.0860004425
α = 90.0
β = 90.0
γ = 63.77
Nuclei charge
Zr 12.00
O 6.00
In 13.00
H 1.00
C 4.00
O 6.00
C 4.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -1906.56386583 eV
E0: -1906.56386583 eV
dE: 0.00005877644 eV
E-fermi: 1.1605 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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