GENERAL INFO
| Title: | /H2_oxidation 1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/337528 |
| Program: | vasp 6.4.1 |
| Author: | Tangpakonsab, Parinya |
| Formula: | Ce16O32 |
| Calculation type: | Single point |
| Functional: | PBE+U |
| Shell type: | Open shell (ISPIN 2) |
| Temperature: | 0.0 K |
| Pressure: | N/A N/A |
SETTINGS
| SIGMA: | 0.20 |
| ISMEAR: | 0 |
| LDIPOL: | T |
| IDIPOL: | 3 |
| NELECT: | 384.0000 |
| EDIFF: | |
| POTIM: | 0.5000 |
| LDAUL: | 3 -1 |
| LDAUU: | 5.0 0 |
| LDAUJ: | 0 0 |
