GENERAL INFO
| Title: | /opt/intermediates/Ir/CH3I hcp |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/26873 |
| Program: | vasp 5.4.4 |
| Author: | Pablo-García, Sergio |
| Formula: | CH3IIr36 |
| Calculation type: | Geometry optimization |
| Functional: | PBE |
| Shell type: | Closed shell (ISPIN 1) |
| Temperature: | 0.0 K |
| Pressure: | N/A N/A |
SETTINGS
| SIGMA: | 0.10 |
| ISMEAR: | 1 |
| LDIPOL: | T |
| IDIPOL: | 3 |
| NELECT: | 338.0000 |
| ENCUT: | 450.00 |
| EDIFF: | 0.1E-04 |
| EDIFFG: | -.3E-01 |
| POTIM: | 0.1000 |
ATOM INFO
Atomic coordinates [Å]
Cell parameters:
| a = 8.143749 |
| b = 8.143748303092686 |
| c = 21.649343 |
| α = 90.0 |
| β = 90.0 |
| γ = 60.0 |
Lattice vectors
| 8.143749000 | 0.000000000 | 0.000000000 |
| 4.071874000 | 7.052693000 | 0.000000000 |
| 0.000000000 | 0.000000000 | 21.649343000 |
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 |
