GENERAL INFO

Title: /Layer/r-TiO₂ r-TiO₂-1l-24vac
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/69302
Program: vasp 5.4.4
Author: Morales-Vidal, Jordi
Formula: O8Ti16
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: F
IDIPOL: 0
NELECT: 240.0000
ENCUT: 500.00
EDIFF: 0.1E-05
EDIFFG: -.1E-01
POTIM: 0.1000
LDAUL: 2 -1
LDAUU: 5.2 0.0
LDAUJ: 1.0 0.0

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 12.087599754
b = 13.202199936
c = 29.775299072
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Ti 12.00
O 6.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 12.087599754
b = 13.202199936
c = 29.775299072
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Ti 12.00
O 6.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -127.40835392 eV
E0: -127.38817790 eV
E-fermi: -3.118 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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