Title: sa-NiFe-2324
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/18371
Program: vasp 5.4.4
Author: García Muelas, Rodrigo
Formula: C2H3FeNi47O2
Calculation type: Geometry optimization
Functional: PBE
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.03
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 501.0000
ENCUT: 450.00
EDIFF: 0.1E-02
EDIFFG: -.2E-01
POTIM: 0.0170

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 8.617895155
b = 8.617895155786215
c = 20.0
α = 90.0
β = 90.0
γ = 60.0
Lattice vectors
8.617895155 0.000000000 0.000000000
4.308947578 7.463316132 0.000000000
0.000000000 0.000000000 20.000000000
Nuclei charge
Coordinate type : Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w
x y z Basis

JOB |

Gibbs energy: -296.88476837 eV
E0: -296.85777630 eV
dE: 0.000007453875 eV
E-fermi: 1.3436 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

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