GENERAL INFO

Title: /Vacancy_alpha/Vacancy_alpha Vacancy_diffusion_in_alpha-Ni(OH)2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192840
Program: vasp 5.3.3
Author: Elbaz, Yuval
Formula: H9Ni3O8
Calculation type: Nudged Elastic Band
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: 87.0000
ENCUT: 800.00
EDIFF: 0.1E-03
EDIFFG: -.3E-01
POTIM: 0.1000
LDAUL:
LDAUU:
LDAUJ:

ATOM INFO

Atomic coordinates [Å]

Images :
Cell parameters:
a = 5.429784089843226
b = 5.38515059492386
c = 7.837534898350259
α = 94.83
β = 82.4
γ = 120.16
Nuclei charge
H 1.000
O 6.000
Ni 10.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Energies


# Image E0 (eV) ΔE
00 -98.22908164 0
01 -98.20824382 0.02083782
02 -98.06297417 0.16610747
03 -97.60597146 0.62311018
04 -96.99034751 1.23873413
05 -97.52039095 0.70869069
06 -97.80364959 0.42543205
07 -97.99573378 0.23334786
08 -98.07796452 0.15111712
09 -98.06715013 0.16193151

Structure

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