GENERAL INFO
| Title: | /BEEF-vdW/Ni(110) CO2(ads) |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/114433 |
| Program: | vasp 5.3.5 |
| Author: | Loveday, Oliver |
| Formula: | CNi84O2 |
| Calculation type: | Single point |
| Functional: | N/A |
| Shell type: | Open shell (ISPIN 2) |
| Temperature: | 0.0 K |
| Pressure: | N/A N/A |
SETTINGS
| SIGMA: | 0.10 |
| ISMEAR: | 1 |
| LDIPOL: | T |
| IDIPOL: | 3 |
| NELECT: | 856.0000 |
| ENCUT: | 450.00 |
| EDIFF: | 0.1E-04 |
| POTIM: | 0.1000 |
