GENERAL INFO

Title: /Adsorptions/Pd H₂-Pd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60324
Program: vasp 5.4.4
Author: Morales-Vidal, Jordi
Formula: H2Pd64
Calculation type: Geometry optimization
Functional: PBE
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: 642.0000
ENCUT: 500.00
EDIFF: 0.1E-05
EDIFFG: -.3E-01
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 11.143600464
b = 11.143600463611971
c = 21.823900223
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Pd 10.00
H 1.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 11.143600464
b = 11.143600463611971
c = 21.823900223
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Pd 10.00
H 1.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -323.92699961 eV
E0: -323.80960822 eV
dE: 0.0005975277 eV
E-fermi: 0.7528 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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