GENERAL INFO

Title: /redCO2 Pd(111)-COOH
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/29737
Program: vasp 5.4.4
Author: Dattila, Federico
Formula: CHO2Pd64
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: 657.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: -.3E-01
POTIM: 0.1500

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 11.162400246
b = 11.162400245787246
c = 16.835500717
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Pd 10.00
C 4.00
O 6.00
H 1.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 11.162400246
b = 11.162400245787246
c = 16.835500717
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Pd 10.00
C 4.00
O 6.00
H 1.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

MOLECULAR INFO

Kpoint list

Scheme - Gamma

3 3 1
0 0 0

JOB |

Gibbs energy: -348.27844861 eV
E0: -348.23227182 eV
dE: 0.00007820691 eV
E-fermi: 2.6546 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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