GENERAL INFO

Title: /Adsorptions/InPd/H₂-InPd-configurations H₂-InPd-conf5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60264
Program: vasp 5.4.4
Author: Morales-Vidal, Jordi
Formula: H2In48Pd48
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: 1106.0000
ENCUT: 500.00
EDIFF: 0.1E-05
EDIFFG: -.3E-01
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 14.037899494
b = 13.235199928
c = 22.0189991
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
In 13.00
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 = 14.037899494
b = 13.235199928
c = 22.0189991
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
In 13.00
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: -408.50640616 eV
E0: -408.46634581 eV
dE: 0.00007049585 eV
E-fermi: 1.591 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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