GENERAL INFO

Title: /CO2-activation-3H2O Pt(111)-(3x3)-CO2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59940
Program: vasp 5.4.4
Author: Dattila, Federico
Formula: CO2Pt45
Calculation type: Geometry optimization
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.03
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 466.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: -.3E-01
POTIM: 0.1500

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 8.416500091
b = 8.416500091457813
c = 21.162700653
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Pt 10.00
C 4.00
O 6.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 8.416500091
b = 8.416500091457813
c = 21.162700653
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Pt 10.00
C 4.00
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 4 1
0 0 0

JOB |

Gibbs energy: -291.08819615 eV
E0: -291.06773003 eV
dE: 0.0001193284 eV
E-fermi: 3.1085 eV

Eigenvalues

Spin alpha

Kpoint

Structure

{ }


Report data Creative Commons License
This HTML file Creative Commons License