GENERAL INFO
| Title: | s-2-Transition |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/139640 |
| Program: | vasp 5.3.5 |
| Author: | Scharfe, Matthias |
| Formula: | C2H5Ce27ClO54 |
| Calculation type: | Frequencies |
| Functional: | PBE+U |
| Shell type: | Open shell (ISPIN 2) |
| Temperature: | 0.0 K |
| Pressure: | N/A N/A |
SETTINGS
| SIGMA: | 0.05 |
| ISMEAR: | 0 |
| LDIPOL: | T |
| IDIPOL: | 3 |
| NELECT: | 668.0000 |
| ENCUT: | 500.00 |
| EDIFF: | 0.1E-05 |
| POTIM: | 0.0150 |
| LDAUL: | 3 -1 -1 -1 -1 |
| LDAUU: | 5.5 0.0 0.0 0.0 0.0 |
| LDAUJ: | 1.0 0.0 0.0 0.0 0.0 |
