GENERAL INFO
| Title: | propene_des_scan13 |
| Browse item: | https://iochem-bd.urv.es:443/browse/handle/100/1352 |
| Program: | vasp 5.3.5 |
| Author: | Strugovshchikov, Evgenii |
| Formula: | C3H6Pt45 |
| Calculation type: | Single point |
| Functional: | rPBE |
| Shell type: | Open shell (ISPIN 2) |
| Temperature: | 0.0 K |
| Pressure: | N/A N/A |
SETTINGS
| SIGMA: | 0.20 |
| ISMEAR: | 2 |
| LDIPOL: | F |
| IDIPOL: | 0 |
| NELECT: | 468.0000 |
| ENCUT: | 400.00 |
| EDIFF: | 0.1E-06 |
| POTIM: | 0.0200 |
