GENERAL INFO

Title: /MXene_paper/Ti3C2O2_calculations/O_covered/Ag/NoH/bader/vaspkit.1.5.1/examples/ZnO_optimization ZnO_optimization
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/120174
Program: vasp 5.4.4
Author: George, Gibu
Formula: O2Zn2
Calculation type: Geometry optimization
Functional: N/A
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.05
ISMEAR: 0
LDIPOL: F
IDIPOL: 0
NELECT: 36.0000
ENCUT: 400.00
EDIFF: 0.1E-05
EDIFFG: -.1E-01
POTIM: 0.5000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 3.289
b = 3.2890021191236714
c = 5.307
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
O 6.000
Zn 12.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 3.259693873
b = 3.2596959364877716
c = 5.259952246
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
O 6.000
Zn 12.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -18.25737359 eV
E0: -18.25737359 eV
dE: 0.0118214 eV
E-fermi: 1.3641 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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