GENERAL INFO

Title: /Energy-profiles/r-TiO₂-1vac r-MF
Browse item: https://www.iochem-bd.org:443/handle/10/332621
Program: vasp 5.4.1
Author: Morales-Vidal, Jordi: Institute of Chemical Research of Catalonia
Formula: C6H6O161Ti80
Calculation type: Geometry optimization
Functional: PBE+U
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.05
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 1956.0000
ENCUT: 500.00
EDIFF: 0.1E-05
EDIFFG: -.3E-01
POTIM: 0.1000
LDAUL: 2 -1 -1 -1 -1
LDAUU: 5.2 0.0 0.0 0.0 0.0
LDAUJ: 1.0 0.0 0.0 0.0 0.0

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 12.047599792
b = 13.154600143
c = 29.5
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Ti 12.00
O 6.00
H 1.00
C 4.00
O 6.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 12.047599792
b = 13.154600143
c = 29.5
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Ti 12.00
O 6.00
H 1.00
C 4.00
O 6.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -2023.63716749 eV
E0: -2023.63716749 eV
dE: 0.0002048994 eV
E-fermi: 1.5617 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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