GENERAL INFO
| Title: | MoS2_5x5_S_vacancy |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/193045 |
| Program: | vasp 5.4.4 |
| Author: | Ben-Melech Stan, Gabriela |
| Formula: | Mo25S49 |
| Calculation type: | Single point |
| Functional: | N/A |
| Shell type: | Open shell (ISPIN 2) |
| Temperature: | 0.0 K |
| Pressure: | N/A N/A |
SETTINGS
| SIGMA: | 0.00 |
| ISMEAR: | -5 |
| LDIPOL: | F |
| IDIPOL: | 0 |
| NELECT: | 594.0000 |
| ENCUT: | 400.00 |
| EDIFF: | 0.1E-04 |
| POTIM: | 0.1000 |
MOLECULAR INFO
Kpoint list
Scheme - Gamma
| 6 | 6 | 1 |
| 0.0 | 0.0 | 0.0 |
