GENERAL INFO
| Title: | /OD-Cu_sites s4_CO3_H |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/53816 |
| Program: | vasp 5.4.4 |
| Author: | Ibáñez-Alé, Enric |
| Formula: | CHCu288O130 |
| Calculation type: | Geometry optimization |
| Functional: | PBE |
| Shell type: | Open shell (ISPIN 2) |
| Temperature: | 0.0 K |
| Pressure: | N/A N/A |
SETTINGS
| SIGMA: | 0.03 |
| ISMEAR: | 0 |
| LDIPOL: | T |
| IDIPOL: | 3 |
| NELECT: | 3953.0000 |
| ENCUT: | 450.00 |
| EDIFF: | 0.1E-04 |
| EDIFFG: | -.3E-01 |
| POTIM: | 0.1500 |
ATOM INFO
Atomic coordinates [Å]
Initial geometry
Cell parameters:
| a = 21.114392379 |
| b = 21.114392379021456 |
| c = 23.685899735 |
| α = 90.0 |
| β = 90.0 |
| γ = 120.0 |
