GENERAL INFO
| Title: | /C-O-H-Cu-cluster/55-D5h/COCHO e4+c2-is |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/338382 |
| Program: | vasp 5.4.1 |
| Author: | Xuning, Wang |
| Formula: | C2HCu55O2 |
| Calculation type: | Single point |
| Functional: | rPBE |
| Shell type: | Open shell (ISPIN 2) |
| Temperature: | 0.0 K |
| Pressure: | N/A N/A |
SETTINGS
| SIGMA: | 0.10 |
| ISMEAR: | 1 |
| LDIPOL: | F |
| IDIPOL: | 0 |
| NELECT: | 626.0000 |
| ENCUT: | 500.00 |
| EDIFF: | 0.1E-04 |
| POTIM: | 0.2000 |
