GENERAL INFO
| Title: | NiO-100 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/116504 |
| Program: | vasp 5.3.5 |
| Author: | Solé Daura, Albert |
| Formula: | Ni80O80 |
| 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: | 1280.0000 |
| ENCUT: | 650.00 |
| EDIFF: | 0.1E-04 |
| EDIFFG: | -.2E-01 |
| POTIM: | 0.0200 |
| LDAUL: | 2 -1 |
| LDAUU: | 6.45 0.00 |
| LDAUJ: | 0.00 0.00 |
ATOM INFO
Atomic coordinates [Å]
Initial geometry
MOLECULAR INFO
Kpoint list
Scheme - Gamma
| 3 | 3 | 1 |
| 0. | 0. | 0. |
