GENERAL INFO
| Title: | /CO2-protonation Au(111)-3sqrt3x3sqrt3-Mg-3H2O-COOH |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/33692 |
| Program: | vasp 5.4.4 |
| Author: | Dattila, Federico |
| Formula: | CH5Au108MgO5 |
| 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: | 1237.0000 |
| ENCUT: | 450.00 |
| EDIFF: | 0.1E-04 |
| EDIFFG: | -.3E-01 |
| POTIM: | 0.1500 |
ATOM INFO
Atomic coordinates [Å]
Cell parameters:
| a = 15.265013 |
| b = 15.265012709210463 |
| c = 30.0 |
| α = 90.0 |
| β = 90.0 |
| γ = 60.0 |
Lattice vectors
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
| 2 | 2 | 1 |
| 0 | 0 | 0 |
