/Energies_to_plot_Pourbaix_diagram/Energy_of_gas_phase/Energy_of_Hydrogen_ Energy_of_Hydrogen_

Title:	/Energies_to_plot_Pourbaix_diagram/Energy_of_gas_phase/Energy_of_Hydrogen_ Energy_of_Hydrogen_
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/21883
Program:	vasp 5.4.4
Author:	Zhou, Yecheng
Formula:	H2
Calculation type:	Single point
Functional:	PBE
Shell type:	Closed shell (ISPIN 1)
Temperature:	0.0 K
Pressure:	N/A N/A

SETTINGS

SIGMA:	0.01
ISMEAR:	0
LDIPOL:	F
IDIPOL:	0
NELECT:	2.0000
ENCUT:	750.00
EDIFF:	0.1E-05
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	Pseudopotential

MOLECULAR INFO

Kpoint list

Scheme - Gamma

1	1	1
0.	0.	0.

JOB |

Gibbs energy:	-6.77313915	eV
E0:	-6.77313915	eV
E-fermi:	-10.2336	eV

Eigenvalues

Spin alpha

Kpoint

Structure

Symmetry:

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