GENERAL INFO
| Title: | Fe19Ni3Cu2O32_Site7 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/312375 |
| Program: | vasp 5.4.4 |
| Author: | Punyapu, Venkata Rohit |
| Formula: | Cu2Fe19Ni3O32 |
| Calculation type: | Single point |
| Functional: | N/A+U |
| Shell type: | Closed shell (ISPIN 1) |
| Temperature: | 0.0 K |
| Pressure: | N/A N/A |
SETTINGS
| SIGMA: | 0.05 |
| ISMEAR: | -5 |
| LDIPOL: | T |
| IDIPOL: | 0 |
| NELECT: | 522.0000 |
| ENCUT: | 550.00 |
| EDIFF: | 0.1E-05 |
| POTIM: | 0.5000 |
| LDAUL: | 2 2 2 2 2 2 0 |
| LDAUU: | 5.3 6.2 5.3 0 5.3 6.2 0 |
| LDAUJ: | 4.0 3.5 4.0 3.5 4.0 3.5 0 |
ATOM INFO
Atomic coordinates [Å]
Cell parameters:
| a = 8.437347437022735 |
| b = 8.53505781758679 |
| c = 8.452392959967293 |
| α = 89.93 |
| β = 90.28 |
| γ = 90.28 |
Nuclei charge
| Fe | 14.000 |
| Ni | 10.000 |
| Fe | 14.000 |
| Cu | 17.000 |
| Fe | 14.000 |
| Ni | 10.000 |
| O | 6.000 |
