GENERAL INFO
| Title: | /CWO_del_config CWO_H2O-OH3 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/65395 |
| Program: | vasp 6.3.0 |
| Author: | Benzidi, Hind |
| Formula: | H5Co16O63W15 |
| Calculation type: | Single point |
| Functional: | PBEsol+U |
| Shell type: | Open shell (ISPIN 2) |
| Temperature: | 0.0 K |
| Pressure: | N/A N/A |
SETTINGS
| SIGMA: | 0.20 |
| ISMEAR: | 1 |
| LDIPOL: | F |
| IDIPOL: | 0 |
| NELECT: | 707.0000 |
| EDIFF: | |
| POTIM: | 0.5000 |
| LDAUL: | 2 3 -1 -1 |
| LDAUU: | 5 5 0 0 |
| LDAUJ: | 0.6 0.6 0 0 |
