GENERAL INFO

Title: /4/D4 D4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194171
Program: vasp 5.3.3
Author: Korkus Hamal, Ester
Formula: H13Co4Fe4Ni4O27
Calculation type: Geometry optimization
Functional: PBE+U
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.00
ISMEAR: -5
LDIPOL: F
IDIPOL: 0
NELECT: 283.0000
ENCUT: 600.00
EDIFF: 0.1E-03
EDIFFG: -.5E-01
POTIM: 0.2140
LDAUL: -1 -1 2 2 2
LDAUU: 0 0 5.5 3.3 3.3
LDAUJ: 0 0 0 0 0

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 5.967300259179124
b = 6.4980443288108845
c = 25.69049061082317
α = 90.12
β = 89.69
γ = 77.43
Nuclei charge
H 1.000
O 6.000
Ni 10.000
Co 9.000
Fe 8.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 5.967300259179124
b = 6.4980443288108845
c = 25.69049061082317
α = 90.12
β = 89.69
γ = 77.43
Nuclei charge
H 1.000
O 6.000
Ni 10.000
Co 9.000
Fe 8.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -283.47693027 eV
E0: -283.47693027 eV
dE: 0.0006114533 eV
E-fermi: -2.1348 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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