GENERAL INFO

Title: /MXene_paper/Ti3C2O2_calculations/3_Ti_vac/Ir/topc topc
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/120241
Program: vasp 5.4.4
Author: George, Gibu
Formula: C18HIrO13Ti24
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: 400.0000
ENCUT: 415.00
EDIFF: 0.1E-05
EDIFFG: -.2E-01
POTIM: 0.1500

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 9.170467615
b = 9.170467615100616
c = 19.744077409
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Ti 10.000
C 4.000
O 6.000
Ir 9.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 9.170468
b = 9.170467781248675
c = 19.744077
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Ti 10.000
C 4.000
O 6.000
Ir 9.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -515.78495213 eV
E0: -515.79266289 eV
dE: 0.000005690566 eV
E-fermi: -0.607 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

{ }


Report data Creative Commons License
This HTML file Creative Commons License