GENERAL INFO

Title: /Reaction-paths/Incorporated-In/In@m-HfO2 In@m-HfO₂-i04c
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/109271
Program: vasp 5.4.4
Author: Ritopecki, Milica
Formula: CH4Hf15InO33
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: 369.0000
ENCUT: 500.00
EDIFF: 0.1E-05
EDIFFG: -.1E-01
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 6.747399807
b = 7.302299976730204
c = 26.967300415
α = 90.0
β = 90.0
γ = 63.74
Nuclei charge
Hf 10.00
O 6.00
In 13.00
C 4.00
H 1.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 6.747399807
b = 7.302299976329652
c = 26.967300415
α = 90.0
β = 90.0
γ = 63.74
Nuclei charge
Hf 10.00
O 6.00
In 13.00
C 4.00
H 1.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -497.92763782 eV
E0: -497.92763782 eV
dE: 0.00003537925 eV
E-fermi: 1.9526 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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