GENERAL INFO

Title: /Bulks r-TiO₂-bulk
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60139
Program: vasp 5.4.4
Author: Morales-Vidal, Jordi
Formula: O4Ti2
Calculation type: Geometry optimization
Functional: PBE+U
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.05
ISMEAR: 0
LDIPOL: F
IDIPOL: 0
NELECT: 48.0000
ENCUT: 700.00
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 = 4.593659878
b = 4.593659878
c = 2.958679914
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 = 4.593659878
b = 4.593659878
c = 2.958679914
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: -49.26207603 eV
E0: -49.26207603 eV
dE: 0.0003751577 eV
E-fermi: 5.3718 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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