GENERAL INFO

Title: /011_vacancies s2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/29190
Program: vasp 5.4.4
Author: Nikačević, Pavle
Formula: Bi24O95V24
Calculation type: Geometry optimization
Functional: PBEsol
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.02
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 1386.0000
ENCUT: 500.00
EDIFF: 0.1E-04
EDIFFG: -.1E-01
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 10.213399887
b = 12.633999824053882
c = 27.842599869
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Bi 21.000
V 13.000
O 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 10.213399887
b = 12.633999824053882
c = 27.842599869
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Bi 21.000
V 13.000
O 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -1038.49724059 eV
E0: -1038.49724059 eV
dE: -0.00008062017 eV
E-fermi: 1.1397 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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