GENERAL INFO

Title: /EPR-structures m-ZnZrOx-superoxide-H₂-EPR-active
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53382
Program: vasp 5.4.1
Author: Morales-Vidal, Jordi
Formula: H2O32ZnZr15
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
Multiplicity : 1.0000
NELECT: 386.0000
ENCUT: 500.00
EDIFF: 0.1E-05
EDIFFG: 0.1E-02
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 6.812900066
b = 7.3786001206263405
c = 27.086000443
α = 90.0
β = 90.0
γ = 63.77
Nuclei charge
Zn 12.00
Zr 12.00
O 6.00
H 1.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 6.812900066
b = 7.3786001206263405
c = 27.086000443
α = 90.0
β = 90.0
γ = 63.77
Nuclei charge
Zn 12.00
Zr 12.00
O 6.00
H 1.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -441.05940374 eV
E0: -441.04445126 eV
dE: 0.0009468215 eV
E-fermi: -0.1175 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

{ }


Report data Creative Commons License
This HTML file Creative Commons License