GENERAL INFO
| Title: | /redCO2 Pd(111)-In-surf-CO-fcc-free-z |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/29727 |
| Program: | vasp 5.4.4 |
| Author: | Dattila, Federico |
| Formula: | CInOPd63 |
| Calculation type: | Geometry optimization |
| Functional: | PBE |
| Shell type: | Closed shell (ISPIN 1) |
| Temperature: | 0.0 K |
| Pressure: | N/A N/A |
SETTINGS
| SIGMA: | 0.03 |
| ISMEAR: | 0 |
| LDIPOL: | T |
| IDIPOL: | 3 |
| NELECT: | 643.0000 |
| ENCUT: | 450.00 |
| EDIFF: | 0.1E-04 |
| EDIFFG: | -.3E-01 |
| POTIM: | 0.1500 |
ATOM INFO
Atomic coordinates [Å]
Cell parameters:
| a = 11.162400246 |
| b = 11.162400245787246 |
| c = 16.835500717 |
| α = 90.0 |
| β = 90.0 |
| γ = 120.0 |
Lattice vectors
| 11.162400246 | 0.000000000 | 0.000000000 |
| -5.581200123 | 9.666922180 | 0.000000000 |
| 0.000000000 | 0.000000000 | 16.835500717 |
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
| 3 | 4 | 1 |
| 0 | 0 | 0 |
