GENERAL INFO

Title: /Energies_to_plot_Pourbaix_diagram/doped_bulk_pbe_hse/nio2h2 pbestc
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21837
Program: vasp 5.4.4
Author: Zhou, Yecheng
Formula: H48FeNi23O48
Calculation type: Single point
Functional: PBE+U
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: 574.0000
ENCUT: 750.00
EDIFF: 0.1E-07
POTIM: 0.1000
LDAUL: 2 -1 -1 2
LDAUU: 6.0 0 0 6.0
LDAUJ: 0.5 0 0 0.5

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 12.56885597816773
b = 9.437590146148546
c = 9.251329247915983
α = 90.01
β = 90.09
γ = 120.07
Nuclei charge
Ni 10.000
O 6.000
H 1.000
Fe 8.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -606.72124283 eV
E0: -606.72124283 eV
E-fermi: 2.8435 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

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