GENERAL INFO
| Title: | Fe3_3CO-C2H4-H2-hydride |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/28603 |
| Program: | vasp 5.4.4 |
| Author: | Ruiz, Andrea |
| Formula: | C100H6Fe3N128O2 |
| Calculation type: | Geometry optimization |
| Functional: | PBE |
| 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: | 1100.0000 |
| ENCUT: | 450.00 |
| EDIFF: | 0.1E-04 |
| EDIFFG: | 0.1E-03 |
| POTIM: | 0.2000 |
ATOM INFO
Atomic coordinates [Å]
Initial geometry
Cell parameters:
| a = 14.209827162242549 |
| b = 14.212355115608084 |
| c = 25.000000001827477 |
| α = 90.0 |
| β = 90.0 |
| γ = 59.97 |
Nuclei charge
| C | 4.000 |
| N | 5.000 |
| Fe | 14.000 |
| C | 4.000 |
| O | 6.000 |
| H | 1.000 |
| C | 4.000 |
| H | 1.000 |
Final geometry
Cell parameters:
| a = 14.209827162242549 |
| b = 14.212355115608084 |
| c = 25.000000001827477 |
| α = 90.0 |
| β = 90.0 |
| γ = 59.97 |
Nuclei charge
| C | 4.000 |
| N | 5.000 |
| Fe | 14.000 |
| C | 4.000 |
| O | 6.000 |
| H | 1.000 |
| C | 4.000 |
| H | 1.000 |
