GENERAL INFO

Title: /Adsorptions/InPd₂/H₂-InPd₂-configurations H₂-InPd₂-conf15
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60297
Program: vasp 5.4.4
Author: Morales-Vidal, Jordi
Formula: H2In32Pd64
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: 1058.0000
ENCUT: 500.00
EDIFF: 0.1E-05
EDIFFG: -.3E-01
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 11.372799873
b = 15.142999649
c = 22.208599091
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 = 11.372799873
b = 15.142999649
c = 22.208599091
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: -448.76172425 eV
E0: -448.72373042 eV
dE: 0.0003257492 eV
E-fermi: 1.5091 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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