GENERAL INFO

Title: /cu_metal_electrode/acetophenone_adsorption/at_O at_O
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/313309
Program: vasp 5.4.4
Author: Ciotti, Anna
Formula: C8H26Cu96O
Calculation type: Geometry optimization
Functional: N/A
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.20
ISMEAR: 1
LDIPOL: F
IDIPOL: 0
NELECT: 1120.0000
ENCUT: 500.00
EDIFF: 0.1E-05
EDIFFG: -.1E-01
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 15.546616066247342
b = 10.364412581405663
c = 21.209092
α = 86.5
β = 86.5
γ = 60.0
Nuclei charge
C 4.000
Cu 11.000
H 1.000
O 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 15.546616066247342
b = 10.364412581405663
c = 21.209092
α = 86.5
β = 86.5
γ = 60.0
Nuclei charge
C 4.000
Cu 11.000
H 1.000
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 5 1
0 0 0

JOB |

Gibbs energy: -309.39544867 eV
E0: -309.37721657 eV
dE: 0.00001325429 eV
E-fermi: -1.0616 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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