| Title: | CoFe-PB+H2O_HSE03-13 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/2163 |
| Program: | vasp 5.3.5 |
| Author: | Hegner, Franziska Simone |
| Formula: | C24H2Co4Fe4K4N24O |
| Calculation type: | Single point |
| Functional: | PBE0 |
| Shell type: | Closed shell (ISPIN 1) |
| Temperature: | 0.0 K |
| Pressure: | N/A N/A |
| SIGMA: | 0.02 |
| ISMEAR: | 0 |
| LDIPOL: | F |
| IDIPOL: | 0 |
| NELECT: | 392.0000 |
| ENCUT: | 500.00 |
| EDIFF: | 0.1E-04 |
| POTIM: | 0.5000 |
Scheme - Monkhorst Pack
| 1 | 1 | 1 |
| 0 | 0 | 0 |