GENERAL INFO

Title: /Reaction-paths/Adsorbed-hydroxylated-species/In(OH)3-m-HfO2 In(OH)₃-m-HfO₂-r0809_1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/109344
Program: vasp 5.4.4
Author: Ritopecki, Milica
Formula: CH7Hf64InO131
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: 1450.0000
ENCUT: 500.00
EDIFF: 0.1E-05
EDIFFG: 0.1E-02
POTIM: 0.0100

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 13.494799614
b = 14.604599953018038
c = 26.967300415
α = 90.0
β = 90.0
γ = 63.74
Nuclei charge
Hf 10.00
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 = 13.494799614
b = 14.604599952659305
c = 26.967300415
α = 90.0
β = 90.0
γ = 63.74
Nuclei charge
Hf 10.00
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: -1986.42716036 eV
E0: -1986.42716036 eV
dE: 0.000304017 eV
E-fermi: -0.6218 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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