GENERAL INFO

Title: /Energies_to_plot_Pourbaix_diagram/Energy_of_gas_phase/Energy_of_H2O Energy_of_H2O_PBE
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21877
Program: vasp 5.3.3
Author: Zhou, Yecheng
Formula: H2O
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: 8.0000
ENCUT: 750.00
EDIFF: 0.1E-07
POTIM: 0.2000

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
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -14.23452787 eV
E0: -14.23452787 eV
E-fermi: -7.0047 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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