GENERAL INFO

Title: /CO2-activation-3H2O Pd(111)-(3x3)-K-3H2O-CO2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59945
Program: vasp 5.4.4
Author: Dattila, Federico
Formula: CH6KO5Pd45
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: 499.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: -.3E-01
POTIM: 0.1500

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 8.360999823
b = 8.360999822962007
c = 30.102300644
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Pd 10.00
C 4.00
O 6.00
K 9.00
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 = 8.360999823
b = 8.360999822962007
c = 30.102300644
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Pd 10.00
C 4.00
O 6.00
K 9.00
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

4 4 1
0 0 0

JOB |

Gibbs energy: -298.27780132 eV
E0: -298.24934400 eV
dE: 0.004384021 eV
E-fermi: 1.5715 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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