GENERAL INFO
| Title: | /1butene/Pd/111/1H C4H9T+H |
| Browse item: | https://www.iochem-bd.org:443/handle/10/3349 |
| Program: | vasp 5.4.4 |
| Author: | Navarro-Ruiz, Javier: Cornu, Damien: Institute of Chemical Research of Catalonia |
| Formula: | C4H10Pd45 |
| Calculation type: | Geometry optimization |
| Functional: | N/A |
| Shell type: | Closed shell (ISPIN 1) |
| Temperature: | 0.0 K |
| Pressure: | N/A N/A |
SETTINGS
| SIGMA: | 0.20 |
| ISMEAR: | 1 |
| LDIPOL: | T |
| IDIPOL: | 3 |
| NELECT: | 476.0000 |
| ENCUT: | 400.00 |
| EDIFF: | 0.1E-05 |
| EDIFFG: | 0.1E-03 |
| POTIM: | 0.1500 |
| LVDW: | T |
| VDW VERSION: | D 2 |
ATOM INFO
Atomic coordinates [Å]
Cell parameters:
| a = 8.379213000000059 |
| b = 8.379215203432658 |
| c = 22.0 |
| α = 90.0 |
| β = 90.0 |
| γ = 60.0 |
Lattice vectors
| 8.379213000 | 0.000000000 | 0.000001000 |
| 4.189608000 | 7.256613000 | 0.000002000 |
| 0.000000000 | 0.000000000 | 22.000000000 |
Nuclei charge
Coordinate type :
Both
Cartesian
Fractional
| Cartesian coordinates | Fractional coordinates | Pseudopotential | ||||||
|---|---|---|---|---|---|---|---|---|
| x | y | z | u | v | w | |||
| x | y | z | Basis |
|---|
MOLECULAR INFO
Kpoint list
Scheme - Gamma
| 5 | 5 | 1 |
| 0 | 0 | 0 |
