GENERAL INFO
| Title: | Pd-4xN6-Ni-4xN6-6.85_16 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/61619 |
| Program: | vasp 5.4.4 |
| Author: | Ruiz, Andrea |
| Formula: | C204N8NiPd |
| 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: | F |
| IDIPOL: | 0 |
| NELECT: | 876.0000 |
| ENCUT: | 450.00 |
| EDIFF: | 0.1E-04 |
| EDIFFG: | 0.1E-03 |
| POTIM: | 0.2000 |
ATOM INFO
Atomic coordinates [Å]
Initial geometry
Cell parameters:
| a = 22.135609321 |
| b = 13.0 |
| c = 25.56 |
| α = 90.0 |
| β = 90.0 |
| γ = 90.0 |
Nuclei charge
| N | 5.000 |
| C | 4.000 |
| N | 5.000 |
| C | 4.000 |
| N | 5.000 |
| C | 4.000 |
| N | 5.000 |
| C | 4.000 |
| N | 5.000 |
| C | 4.000 |
| Pd | 10.000 |
| Ni | -1.000 |
Final geometry
Cell parameters:
| a = 22.135609321 |
| b = 13.0 |
| c = 25.56 |
| α = 90.0 |
| β = 90.0 |
| γ = 90.0 |
Nuclei charge
| N | 5.000 |
| C | 4.000 |
| N | 5.000 |
| C | 4.000 |
| N | 5.000 |
| C | 4.000 |
| N | 5.000 |
| C | 4.000 |
| N | 5.000 |
| C | 4.000 |
| Pd | 10.000 |
| Ni | -1.000 |
MOLECULAR INFO
Kpoint list
Scheme - Gamma
| 2 | 1 | 2 |
| 0 | 0 | 0 |
