GENERAL INFO

Title: Fe16Mn2Ni6O32
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/312437
Program: vasp 5.4.4
Author: Punyapu, Venkata Rohit
Formula: Fe16Mn2Ni6O32
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: 502.0000
ENCUT: 550.00
EDIFF: 0.1E-05
POTIM: 0.5000
LDAUL: 2 2 2 0
LDAUU: 5.3 3.9 6.2 0
LDAUJ: 4.0 3.5 3.5 0

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 8.48897817111689
b = 8.427606648323316
c = 8.458211203896413
α = 90.0
β = 90.16
γ = 89.89
Nuclei charge
Fe 14.000
Mn 13.000
Ni 10.000
O 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -388.13821511 eV
E0: -388.13821511 eV
E-fermi: 5.9232 eV

Eigenvalues

Spin alpha

Kpoint

Magnetization

Images :

Structure

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