GENERAL INFO
| Title: | /Interfaces/r-TiO₂-M/r-TiO₂-Ni r-TiO₂-Ni-32vac |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/69403 |
| Program: | vasp 5.4.4 |
| Author: | Morales-Vidal, Jordi |
| Formula: | Ni120Ti16 |
| 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: | T |
| IDIPOL: | 3 |
| NELECT: | 1392.0000 |
| ENCUT: | 500.00 |
| EDIFF: | 0.1E-05 |
| EDIFFG: | -.1E-01 |
| POTIM: | 0.1000 |
| LDAUL: | -1 2 |
| LDAUU: | 0.0 5.2 |
| LDAUJ: | 0.0 1.0 |
