GENERAL INFO

Title: Fe16NiCu7O32_Site6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/312390
Program: vasp 5.4.4
Author: Punyapu, Venkata Rohit
Formula: Cu7Fe16NiO32
Calculation type: Single point
Functional: N/A+U
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.05
ISMEAR: -5
LDIPOL: T
IDIPOL: 0
NELECT: 545.0000
ENCUT: 550.00
EDIFF: 0.1E-05
POTIM: 0.5000
LDAUL: 2 2 2 0
LDAUU: 5.3 6.2 0 0
LDAUJ: 4.0 3.5 3.5 0

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 8.399970769270032
b = 8.762338932836032
c = 8.263141756900849
α = 89.89
β = 90.0
γ = 89.9
Nuclei charge
Fe 14.000
Ni 10.000
Cu 17.000
O 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -377.61746691 eV
E0: -377.61746691 eV
E-fermi: 5.1986 eV

Eigenvalues

Spin alpha

Kpoint

Magnetization

Images :

Structure

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