GENERAL INFO

Title: /Model_System/Adsorptions/CO CO-Cu2O111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198395
Program: vasp 5.4.4
Author: Vidal López, Anna
Formula: CCu80O41
Calculation type: Geometry optimization
Functional: N/A
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.05
ISMEAR: 0
LDIPOL: F
IDIPOL: 0
NELECT: 1130.0000
ENCUT: 500.00
EDIFF: 0.1E-04
EDIFFG: -.3E-01
POTIM: 0.5000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 12.305670467
b = 12.30567046673102
c = 46.3272491
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Cu 11.000
O 6.000
C 4.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 12.305670467
b = 12.30567046673102
c = 46.3272491
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Cu 11.000
O 6.000
C 4.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -240.31266293 eV
E0: -240.31266293 eV
E-fermi: -2.3844 eV

Eigenvalues

Spin alpha

Kpoint

Structure

{ }


Report data Creative Commons License
This HTML file Creative Commons License