GENERAL INFO

Title: /oxidation/Ru(0001) 3O
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1524
Program: vasp 5.3.5
Author: Li, Qiang
Formula: O3Ru16
Calculation type: Geometry optimization
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.03
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 146.0000
ENCUT: 450.00
EDIFF: 0.1E-05
EDIFFG: -.1E-01
POTIM: 0.1000
LVDW: T
VDW VERSION: D 2

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 5.424399853
b = 5.424399852765091
c = 45.187000275
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Ru 8.00
O 6.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 5.424399853
b = 5.424399852765091
c = 45.187000275
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Ru 8.00
O 6.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -163.18533088 eV
E0: -163.18266163 eV
dE: 0.00002043626 eV
E-fermi: -2.0787 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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