GENERAL INFO
| Title: | BaO(001)_KNbO3(001) |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/194015 |
| Program: | vasp 5.4.1 |
| Author: | Amaya Suárez, Javier |
| Formula: | Ba6KNbO9 |
| Calculation type: | Single point |
| Functional: | N/A+U |
| Shell type: | Closed shell (ISPIN 1) |
| Temperature: | 0.0 K |
| Pressure: | N/A N/A |
SETTINGS
| SIGMA: | 0.01 |
| ISMEAR: | 0 |
| LDIPOL: | T |
| IDIPOL: | 3 |
| NELECT: | 136.0000 |
| ENCUT: | 500.00 |
| EDIFF: | 0.1E-07 |
| POTIM: | 0.5000 |
| LDAUL: | -1 -1 -1 -1 2 |
| LDAUU: | 0 0 0 0 2.1 |
| LDAUJ: | 0 0 0 0 0 |
