GENERAL INFO

Title: /Li2O/211/adatom/add_N2 add_N2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/61394
Program: vasp 5.4.4
Author: Seemakurthi, Ranga Rohit
Formula: Li80N2O40
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: 490.0000
ENCUT: 450.00
EDIFF: 0.1E-03
EDIFFG: 0.1E-02
POTIM: 0.5000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 9.950871832
b = 9.950871831240393
c = 23.175475454
α = 90.0
β = 90.0
γ = 78.46
Nuclei charge
Li 3.00
O 6.00
N 5.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 9.950871832
b = 9.950871831240393
c = 23.175475454
α = 90.0
β = 90.0
γ = 78.46
Nuclei charge
Li 3.00
O 6.00
N 5.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -605.75371338 eV
E0: -605.75371338 eV
dE: 0.0004682185 eV
E-fermi: -0.0579 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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