Title: /Vacancy_NiOOH Vacancy_diffusion_in_NiOOH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192837
Program: vasp 5.3.3
Author: Elbaz, Yuval
Formula: H11Ni12O24
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: 0.20
ISMEAR: 1
LDIPOL: F
IDIPOL: 0
NELECT: 275.0000
ENCUT: 600.00
EDIFF: 0.1E-03
EDIFFG: -.5E-01
POTIM: 0.1410
LDAUL:
LDAUU:
LDAUJ:

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 5.624958778084402
b = 6.024182585708714
c = 13.281859958739586
α = 96.33
β = 90.0
γ = 62.17
Lattice vectors
5.624958443 0.000992513 -0.001668709
2.811611444 5.327749029 -0.026593193
0.004673682 -1.593025114 13.185979414
Nuclei charge


Images :
Coordinate type : Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z x y z
x y z Basis

JOB |

Energies


# Image E0 (eV) ΔE
00 -232.27688712 0
01 -232.63264241 -0.35575529
02 -232.52240373 -0.24551661
03 -232.06566879 0.21121833
04 -231.5972886 0.67959852
05 -231.81818619 0.45870093
06 -232.01173801 0.26514911
07 -232.19456777 0.08231935
08 -232.37287871 -0.09599159
09 -232.38445134 -0.10756422

Magnetization

Images :

Structure

{ }


Report data Creative Commons License
This HTML file Creative Commons License