Title: /1/C C1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194182
Program: vasp 5.3.3
Author: Korkus Hamal, Ester
Formula: H14Co4Fe4Ni4O27
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: 284.0000
ENCUT: 600.00
EDIFF: 0.1E-03
EDIFFG: -.5E-01
POTIM: 0.0820
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 = 5.941937409608619
b = 6.454610483763841
c = 26.406240771485873
α = 89.74
β = 89.74
γ = 77.31
Lattice vectors
5.941834508 -0.032270271 0.013471780
1.452092584 6.289135300 0.014170494
0.060520470 0.047928294 26.406127922
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: -288.79096889 eV
E0: -288.79096889 eV
E-fermi: -1.8937 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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