GENERAL INFO
| Title: | /CWO_surface CWO_solv |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/65420 |
| Program: | vasp 5.3.3 |
| Author: | Benzidi, Hind |
| Formula: | H4Co15O63W16 |
| 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: | 709.0000 |
| ENCUT: | 500.00 |
| EDIFF: | 0.1E-03 |
| POTIM: | 0.5000 |
| LDAUL: | 2 3 -1 -1 -1 -1 |
| LDAUU: | 5 5 0 0 0 0 |
| LDAUJ: | 0.6 0.6 0 0 0 0 |
