GENERAL INFO

Title: /CO2_reduction/oxidized_cluster HCOO_ads_Fe_oxidized_cluster
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216907
Program: vasp 5.4.1
Author: Ding, Yanyan
Formula: CH9Cu198Fe5O10
Calculation type: Geometry optimization
Functional: N/A
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.05
ISMEAR: 1
LDIPOL: T
IDIPOL: 3
NELECT: 2291.0000
ENCUT: 500.00
EDIFF: 0.1E-04
EDIFFG: -.5E-01
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 15.393500328
b = 12.033599854
c = 27.376800537
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Cu 11.000
Fe 8.000
O 6.000
H 1.000
C 4.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 15.393500328
b = 12.033599854
c = 27.376800537
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Cu 11.000
Fe 8.000
O 6.000
H 1.000
C 4.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -858.80485280 eV
E0: -858.79826152 eV
dE: 0.2111007 eV
E-fermi: 1.5629 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

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