GENERAL INFO

Title: Fe-s_2CO-C2H4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28615
Program: vasp 5.4.4
Author: Ruiz, Andrea
Formula: C100H4FeN128O2
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: 1070.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: 0.1E-03
POTIM: 0.2000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 14.209827162242549
b = 14.212355115608084
c = 25.000000001827477
α = 90.0
β = 90.0
γ = 59.97
Nuclei charge
C 4.000
N 5.000
Fe 14.000
C 4.000
O 6.000
H 1.000
C 4.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 14.209827162242549
b = 14.212355115608084
c = 25.000000001827477
α = 90.0
β = 90.0
γ = 59.97
Nuclei charge
C 4.000
N 5.000
Fe 14.000
C 4.000
O 6.000
H 1.000
C 4.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -1972.47902231 eV
E0: -1972.47902220 eV
dE: 0.00008455637 eV
E-fermi: -0.1664 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

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