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 |
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: |
# 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 |
{ } |