GENERAL INFO

Title: /VP-adsorption OH-VP-PdNP-mpg-C₃N₄
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/70375
Program: vasp 5.4.4
Author: Morales-Vidal, Jordi
Formula: C48H48O6Pd80
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: T
IDIPOL: 3
NELECT: 1076.0000
ENCUT: 450.00
EDIFF: 0.1E-05
EDIFFG: -.3E-01
POTIM: 0.2000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 10.989600182
b = 13.737000227291613
c = 27.0
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 = 10.989600182
b = 13.737000227291613
c = 27.0
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

JOB |

Gibbs energy: -1081.18187302 eV
E0: -1081.02361690 eV
E-fermi: 1.355 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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