GENERAL INFO
| Title: | /Metal-oxides-model-systems r-TiO₂-pristine |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/52719 |
| Program: | vasp 5.4.1 |
| Author: | Morales-Vidal, Jordi |
| Formula: | O80Ti40 |
| Calculation type: | Single point |
| Functional: | PBE+U |
| Shell type: | Closed shell (ISPIN 1) |
| Temperature: | 0.0 K |
| Pressure: | N/A N/A |
SETTINGS
| SIGMA: | 0.20 |
| ISMEAR: | -5 |
| LDIPOL: | T |
| IDIPOL: | 3 |
| NELECT: | 960.0000 |
| ENCUT: | 450.00 |
| EDIFF: | 0.1E-05 |
| POTIM: | 0.5000 |
| LDAUL: | 2 -1 |
| LDAUU: | 5.2 0.0 |
| LDAUJ: | 1.0 0.0 |
