GENERAL INFO

Title: /Fe/100/adsorption/CO opt
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/107910
Program: vasp 5.4.4
Author: Seemakurthi, Ranga Rohit
Formula: CFe80O
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: 1130.0000
ENCUT: 450.00
EDIFF: 0.1E-03
EDIFFG: -.3E-01
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 11.33033854
b = 11.33033854
c = 20.66516927
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Fe 14.000
C 4.000
O 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 11.33033854
b = 11.33033854
c = 20.66516927
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Fe 14.000
C 4.000
O 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

MOLECULAR INFO

Kpoint list

Scheme - Gamma

3 3 1
0 0 0

JOB |

Gibbs energy: -647.85771461 eV
E0: -647.83858962 eV
dE: 0.0004553074 eV
E-fermi: 0.9637 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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