GENERAL INFO
| Title: | /Layer/r-TiO₂ r-TiO₂-1l-13vac |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/69320 |
| Program: | vasp 5.4.4 |
| Author: | Morales-Vidal, Jordi |
| Formula: | O19Ti16 |
| Calculation type: | Geometry optimization |
| Functional: | PBE+U |
| Shell type: | Open shell (ISPIN 2) |
| Temperature: | 0.0 K |
| Pressure: | N/A N/A |
SETTINGS
| SIGMA: | 0.05 |
| ISMEAR: | 0 |
| LDIPOL: | F |
| IDIPOL: | 0 |
| NELECT: | 306.0000 |
| ENCUT: | 500.00 |
| EDIFF: | 0.1E-05 |
| EDIFFG: | -.1E-01 |
| POTIM: | 0.1000 |
| LDAUL: | 2 -1 |
| LDAUU: | 5.2 0.0 |
| LDAUJ: | 1.0 0.0 |
