GENERAL INFO

Title: /MXene_paper/Ti3C2O2_calculations/3_Ti_vac/Au/hollowti hollowti
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/120297
Program: vasp 5.4.4
Author: George, Gibu
Formula: C18HAuO13Ti24
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: 402.0000
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
Au 11.000
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
Au 11.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -509.27879805 eV
E0: -509.28017477 eV
dE: 0.00002795622 eV
E-fermi: -0.6956 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

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