GENERAL INFO

Title: /C2H4_oxidation/9 final
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/3939
Program: vasp 5.3.3
Author: Higham, Michael
Formula: C2H4O82Ru40
Calculation type: Geometry optimization
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.20
ISMEAR: 2
LDIPOL: T
IDIPOL: 3
NELECT: 824.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: -.1E-01
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 12.475199699
b = 6.39260006
c = 30.269300461
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Ru 8.000
O 6.000
C 4.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 12.475199699
b = 6.39260006
c = 30.269300461
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Ru 8.000
O 6.000
C 4.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -923.83113710 eV
E0: -923.82658782 eV
dE: 0.0002619332 eV
E-fermi: 0.9444 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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