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 |
SIGMA: | 0.00 |
ISMEAR: | -5 |
LDIPOL: | F |
IDIPOL: | 0 |
NELECT: | 594.0000 |
ENCUT: | 400.00 |
EDIFF: | 0.1E-04 |
POTIM: | 0.1000 |
Scheme - Gamma
6 | 6 | 1 |
0.0 | 0.0 | 0.0 |