GENERAL INFO
| Title: | /Oxygen_vacancy O3c |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/286256 |
| Program: | vasp 6.2.1 |
| Author: | Tangpakonsab, Parinya |
| Formula: | Cu40O39 |
| Calculation type: | N/A |
| Functional: | PBE+U |
| Shell type: | Open shell (ISPIN 2) |
| Temperature: | 0.0 K |
| Pressure: | N/A N/A |
SETTINGS
| SIGMA: | 0.10 |
| ISMEAR: | 0 |
| LDIPOL: | F |
| IDIPOL: | 0 |
| Multiplicity : | 2.0000 |
| NELECT: | 674.0000 |
| EDIFF: | |
| EDIFFG: | |
| POTIM: | 0.5000 |
| LDAUL: | 2 -1 |
| LDAUU: | 7 0 |
| LDAUJ: | 0 0 |
