GENERAL INFO

Title: /Energies_to_plot_Pourbaix_diagram/Energy_of_gas_phase/Energy_of_Hydrogen_ E-H2-HSE
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21881
Program: vasp 5.3.5
Author: Zhou, Yecheng
Formula: H2
Calculation type: Single point
Functional: HSE06 AEXX=25%
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.01
ISMEAR: 0
LDIPOL: F
IDIPOL: 0
NELECT: 2.0000
ENCUT: 600.00
EDIFF: 0.1E-04
POTIM: 0.5000

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 10.0
b = 10.0
c = 10.0
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

MOLECULAR INFO

Kpoint list

Scheme - Gamma

1 1 1
0. 0. 0.

JOB |

Gibbs energy: 2.25934831 eV
E0: 2.25934831 eV
E-fermi: -2.8736 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

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