GENERAL INFO
| Title: | /Isobutene/Pt/111/9H C4H10NT |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/10192 |
| Program: | vasp 5.4.4 |
| Author: | Navarro-Ruiz, Javier: Cornu, Damien |
| Formula: | C4H17Pt45 |
| Calculation type: | Geometry optimization |
| Functional: | PBE |
| 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: | 483.0000 |
| ENCUT: | 400.00 |
| EDIFF: | 0.1E-05 |
| EDIFFG: | -.2E-01 |
| POTIM: | 0.1500 |
ATOM INFO
Atomic coordinates [Å]
Cell parameters:
| a = 8.442950380000116 |
| b = 8.44293496871909 |
| c = 22.16730038 |
| α = 90.0 |
| β = 90.0 |
| γ = 60.0 |
Lattice vectors
| 8.442950380 | 0.000001000 | 0.000001000 |
| 4.221467130 | 7.311796370 | 0.000002000 |
| 0.000000000 | 0.000000000 | 22.167300380 |
Nuclei charge
Coordinate type : Both Cartesian Fractional
| Cartesian coordinates | Fractional coordinates | Pseudopotential | ||||||
|---|---|---|---|---|---|---|---|---|
| x | y | z | x | y | z | |||
| x | y | z | Basis |
|---|
MOLECULAR INFO
Kpoint list
Scheme - Gamma
| 5 | 5 | 1 |
| 0. | 0. | 0. |
