GENERAL INFO

Title: /redCO2 CuML-Ni(111)(3x3)-COCOH
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/113797
Program: vasp 5.4.4
Author: Dattila, Federico
Formula: C2HCu9Ni36O2
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: 480.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: -.3E-01
POTIM: 0.1500

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 7.4670476
b = 7.467047588856311
c = 20.129
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Ni 10.00
Cu 11.00
C 4.00
O 6.00
H 1.00
O 6.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 7.4670476
b = 7.467047588856311
c = 20.129
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Ni 10.00
Cu 11.00
C 4.00
O 6.00
H 1.00
O 6.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

MOLECULAR INFO

Kpoint list

Scheme - Gamma

4 5 1
0 0 0

JOB |

Gibbs energy: -257.94563080 eV
E0: -257.92959906 eV
dE: 0.000006464335 eV
E-fermi: 2.7472 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

{ }


Report data Creative Commons License
This HTML file Creative Commons License