GENERAL INFO

Title: /CO2_reduction/metallic_cluster COOH_ads_Ag_cluster
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216914
Program: vasp 5.4.1
Author: Ding, Yanyan
Formula: CHAg5Cu198O2
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: 2250.0000
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
Ag 11.000
O 6.000
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 = 15.393500328
b = 12.033599854
c = 27.376800537
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Cu 11.000
Ag 11.000
O 6.000
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: -744.59622246 eV
E0: -744.58783374 eV
E-fermi: 1.3791 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

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