GENERAL INFO

Title: /Li2O/111/peroxide peroxide
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/61385
Program: vasp 5.4.4
Author: Seemakurthi, Ranga Rohit
Formula: Li42O21
Calculation type: Geometry optimization
Functional: PBE
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.03
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 252.0000
ENCUT: 450.00
EDIFF: 0.1E-03
EDIFFG: -.3E-01
POTIM: 0.5000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 8.325496691
b = 8.325496690291628
c = 22.065586162
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
O 6.00
Li 3.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 8.325496691
b = 8.325496690291628
c = 22.065586162
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
O 6.00
Li 3.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -309.35108437 eV
E0: -309.35068775 eV
dE: 0.0003244378 eV
E-fermi: 0.818 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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