Title: | /O2_reoxidation O2_reoxidation |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/286259 |
Program: | vasp 6.2.1 |
Author: | Tangpakonsab, Parinya |
Formula: | Cu40O41 |
Calculation type: | N/A |
Functional: | PBE+U |
Shell type: | Open shell (ISPIN 2) |
Temperature: | 0.0 K |
Pressure: | N/A N/A |
SIGMA: | 0.10 |
ISMEAR: | 0 |
LDIPOL: | F |
IDIPOL: | 0 |
NELECT: | 686.0000 |
EDIFF: | |
EDIFFG: | |
POTIM: | 0.5000 |
LDAUL: | 2 -1 |
LDAUU: | 7 0 |
LDAUJ: | 0 0 |