GENERAL INFO
| Title: | /O2 rSOX_O2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/197748 |
| Program: | vasp 6.1.0 |
| Author: | Schäfer, Tobias |
| Formula: | |
| Calculation type: | Single point |
| Functional: | PBE0 AEXX=100% |
| Shell type: | Open shell (ISPIN 2) |
| Temperature: | 0.0 K |
| Pressure: | N/A N/A |
SETTINGS
| SIGMA: | 0.01 |
| ISMEAR: | 0 |
| LDIPOL: | F |
| IDIPOL: | 0 |
| Multiplicity : | 2.0000 |
| NELECT: | 12.0000 |
| ENCUT: | 830.00 |
| EDIFF: | 0.1E-03 |
| POTIM: | 0.5000 |
MOLECULAR INFO
Kpoint list
Scheme - gamma
| 2 | 2 | 2 |
