GENERAL INFO
| Title: | /Carbon_Nitride melon-2D-H |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/53389 |
| Program: | vasp 6.1.0 |
| Author: | Nikačević, Pavle |
| Formula: | C72H31N102O6 |
| Calculation type: | Nudged Elastic Band |
| Functional: | N/A |
| 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: | 865.0000 |
| ENCUT: | 450.00 |
| EDIFF: | 0.1E-05 |
| EDIFFG: | -.1E-01 |
| POTIM: | 0.2000 |
