GENERAL INFO
| Title: | /HEA-QDs/Tafel_activation_barriers_/Hammer_decomposition_of_Tafel_activation_barriers/Ru_sites Transition_state_of_H_2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/323280 |
| Program: | vasp 5.4.1 |
| Author: | Zhao, Hao |
| Formula: | H2Co8Fe5Mo16Ni17Pt17Ru17 |
| Calculation type: | Single point |
| Functional: | N/A |
| Shell type: | Open shell (ISPIN 2) |
| Temperature: | 0.0 K |
| Pressure: | N/A N/A |
SETTINGS
| SIGMA: | 0.20 |
| ISMEAR: | 0 |
| LDIPOL: | F |
| IDIPOL: | 0 |
| NELECT: | 686.0000 |
| ENCUT: | 400.00 |
| EDIFF: | 0.1E-03 |
| POTIM: | 0.5000 |
