GENERAL INFO

Title: /Anatase_reaction_path 2xBr
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21522
Program: vasp 5.4.4
Author: Rellán, Marcos
Formula: Br3O95Ti48
Calculation type: Geometry optimization
Functional: PBE+U
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.10
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 1167.0000
ENCUT: 500.00
EDIFF: 0.1E-05
EDIFFG: -.3E-01
POTIM: 0.1000
LDAUL: 2 -1 -1 -1 -1 -1
LDAUU: 5.2 0.0 0.0 0.0 0.0 0.0
LDAUJ: 1.0 0.0 0.0 0.0 0.0 0.0

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 10.382300377
b = 11.567100048
c = 28.125799179
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Ti 12.000
O 6.000
Br 7.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 10.382300377
b = 11.567100048
c = 28.125799179
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Ti 12.000
O 6.000
Br 7.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -1169.75171190 eV
E0: -1169.75171190 eV
dE: 0.0001648896 eV
E-fermi: -1.0519 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

{ }


Report data Creative Commons License
This HTML file Creative Commons License