GENERAL INFO
| Title: | /CoSO4 CoSO4_defect |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/65440 |
| Program: | vasp 5.4.4 |
| Author: | Benzidi, Hind |
| Formula: | Co8O28S7 |
| Calculation type: | Geometry optimization |
| Functional: | PBEsol |
| Shell type: | Open shell (ISPIN 2) |
| Temperature: | 0.0 K |
| Pressure: | N/A N/A |
SETTINGS
| SIGMA: | 0.05 |
| ISMEAR: | 0 |
| LDIPOL: | F |
| IDIPOL: | 0 |
| NELECT: | 282.0000 |
| ENCUT: | 500.00 |
| EDIFF: | 0.1E-07 |
| EDIFFG: | -.2E-01 |
| POTIM: | 0.5000 |
| LDAUL: | 5 |
| LDAUU: | 1 0 |
| LDAUJ: | 0 0 |
