Title: /Interstitial_NiOOH Interstitial_diffusion_in_NiOOH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192839
Program: vasp 5.3.3
Author: Elbaz, Yuval
Formula: H13Ni12O24
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: 277.0000
ENCUT: 600.00
EDIFF: 0.1E-03
EDIFFG: -.3E-01
POTIM: 0.9000
LDAUL:
LDAUU:
LDAUJ:

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 5.632709199480932
b = 6.086892007011573
c = 13.254018783488384
α = 96.27
β = 89.99
γ = 62.44
Lattice vectors
5.632709026 0.000000000 0.000000000
2.816061045 5.396300211 0.000000000
0.003067360 -1.634319709 13.152870546
Nuclei charge
Images :
Coordinate type : Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w
x y z Basis

JOB |

Energies


# Image E0 (eV) ΔE
00 -241.85460017 0
01 -241.92395607 -0.0693559
02 -241.92643137 -0.0718312
03 -241.79756922 0.05703095
04 -241.16535558 0.68924459
05 -241.6829883 0.17161187
06 -241.8955324 -0.04093223
07 -241.93071429 -0.07611412
08 -241.92561316 -0.07101299
09 -241.90953166 -0.05493149

Structure

{ }


Report data Creative Commons License
This HTML file Creative Commons License