GENERAL INFO

Title: /Reaction-paths/Incorporated-In/In@t-ZrO2 In@t-ZrO₂-i06a_2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/109305
Program: vasp 5.4.4
Author: Ritopecki, Milica
Formula: CH4InO33Zr15
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: 399.0000
ENCUT: 500.00
EDIFF: 0.1E-05
EDIFFG: -.1E-01
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 6.398499966
b = 7.242800236
c = 25.784200668
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Zr 12.00
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 = 6.3984999657
b = 7.2428002358
c = 25.7842006683
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Zr 12.00
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: -471.50218107 eV
E0: -471.50218107 eV
dE: 0.00003608359 eV
E-fermi: 3.1039 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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