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 |
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: |
# 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 |
{ } |