/Energies_to_plot_Pourbaix_diagram/Energy_of_gas_phase/Energy_of_O2 E_O2_PBE

Title:	/Energies_to_plot_Pourbaix_diagram/Energy_of_gas_phase/Energy_of_O2 E_O2_PBE
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/21880
Program:	vasp 5.4.4
Author:	Zhou, Yecheng
Formula:	O2
Calculation type:	Single point
Functional:	PBE
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:	12.0000
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


O	6.000

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:	-9.87105101	eV
E0:	-9.87105101	eV
E-fermi:	-6.7829	eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

Symmetry:

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