GENERAL INFO

Title: Fe3_9CO
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28638
Program: vasp 5.4.4
Author: Ruiz, Andrea
Formula: C105Fe3N128O9
Calculation type: Geometry optimization
Functional: PBE
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.05
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 1156.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: 0.1E-03
POTIM: 0.2000

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 14.209827162242549
b = 14.212355115608084
c = 25.000000001827477
α = 90.0
β = 90.0
γ = 59.97
Lattice vectors
7.101527505 12.308025635 0.000211465
-7.104055850 12.309485302 -0.000109900
0.000297477 0.000053678 25.000000000
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: -2066.98578343 eV
E0: -2066.98343573 eV
dE: 0.00005938147 eV
E-fermi: -0.1113 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

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