Title: /1/A A1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194184
Program: vasp 5.3.3
Author: Korkus Hamal, Ester
Formula: H14Co4Fe4Ni4O26
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: 278.0000
ENCUT: 600.00
EDIFF: 0.1E-03
EDIFFG: -.5E-01
POTIM: 0.1680
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]

Cell parameters:
a = 5.881424705084759
b = 6.49328450144839
c = 26.57237979816148
α = 89.92
β = 89.89
γ = 77.33
Lattice vectors
5.881381439 -0.021899283 0.005417746
1.447330104 6.329925407 0.004850631
0.024669684 0.014386609 26.572364452
Nuclei charge

Coordinate type : Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z x y z
x y z Basis

JOB |

Gibbs energy: -283.93875459 eV
E0: -283.93875459 eV
E-fermi: -1.893 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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