GENERAL INFO

Title: /MXene_paper/Ti3C2O2_calculations/3_Ti_vac/Ru/NoH/co2rr/CO_3 CO_3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/120313
Program: vasp 5.4.4
Author: George, Gibu
Formula: C19O14RuTi24
Calculation type: Geometry optimization
Functional: PBE
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.20
ISMEAR: 1
LDIPOL: F
IDIPOL: 0
NELECT: 408.0000
ENCUT: 415.00
EDIFF: 0.1E-06
EDIFFG: -.1E-01
POTIM: 0.0500

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 9.170467615
b = 9.170467615100616
c = 187.09367830632578
α = 119.82
β = 6.06
γ = 120.0
Nuclei charge
Ti 10.000
C 4.000
O 6.000
Ru 8.000
C 4.000
O 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 9.170468
b = 9.170467781248675
c = 187.0936783158679
α = 119.82
β = 6.06
γ = 120.0
Nuclei charge
Ti 10.000
C 4.000
O 6.000
Ru 8.000
C 4.000
O 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -527.61641571 eV
E0: -527.61084176 eV
dE: 0.000007708068 eV
E-fermi: -0.4884 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

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