GENERAL INFO

Title: /Pure_Pt/Hydrogen_adsorption_free_energy Pt_(111)_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323272
Program: vasp 5.4.1
Author: Zhao, Hao
Formula: HPt80
Calculation type: Geometry optimization
Functional: N/A
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.20
ISMEAR: 0
LDIPOL: F
IDIPOL: 0
NELECT: 801.0000
ENCUT: 400.00
EDIFF: 0.1E-03
EDIFFG: -.5E-01
POTIM: 0.5000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 11.238465951876973
b = 11.238466
c = 19.17617
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
H 1.000
Pt 10.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 11.238465951876973
b = 11.238466
c = 19.17617
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
H 1.000
Pt 10.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -473.26347659 eV
E0: -471.55028576 eV
dE: 0.002199799 eV
E-fermi: 3.9815 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

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