GENERAL INFO

Title: Fe19Co4Mn1O32
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/312605
Program: vasp 5.4.4
Author: Punyapu, Venkata Rohit
Formula: Co3Fe19Mn2O32
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: 511.0000
ENCUT: 550.00
EDIFF: 0.1E-05
POTIM: 0.5000
LDAUL: 2 2 2 0
LDAUU: 5.3 3.32 3.9 0
LDAUJ: 4.0 3.5 3.5 0

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 8.50795886291836
b = 8.540651360550696
c = 8.539400578420718
α = 89.76
β = 89.73
γ = 90.23
Nuclei charge
Fe 14.000
Co 9.000
Mn 13.000
O 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -407.04052145 eV
E0: -407.04052145 eV
E-fermi: 5.8976 eV

Eigenvalues

Spin alpha

Kpoint

Magnetization

Images :

Structure

{ }


Report data Creative Commons License
This HTML file Creative Commons License