GENERAL INFO
| Title: | DI-c |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/17717 |
| Program: | vasp 5.4.4 |
| Author: | García Muelas, Rodrigo |
| Formula: | In80O119Pd |
| Calculation type: | Geometry optimization |
| Functional: | PBE |
| Shell type: | Closed shell (ISPIN 1) |
| Temperature: | 0.0 K |
| Pressure: | N/A N/A |
SETTINGS
| SIGMA: | 0.05 |
| ISMEAR: | 0 |
| LDIPOL: | T |
| IDIPOL: | 3 |
| NELECT: | 1764.0000 |
| ENCUT: | 500.00 |
| EDIFF: | 0.1E-02 |
| EDIFFG: | -.3E-01 |
| POTIM: | 0.1500 |
ATOM INFO
Atomic coordinates [Å]
Cell parameters:
| a = 14.5582 |
| b = 14.558199971096736 |
| c = 30.0 |
| α = 90.0 |
| β = 90.0 |
| γ = 120.0 |
Lattice vectors
| 14.558200000 | 0.000000000 | 0.000000000 |
| -7.279100000 | 12.607771000 | 0.000000000 |
| 0.000000000 | 0.000000000 | 30.000000000 |
Nuclei charge
Coordinate type :
Both
Cartesian
Fractional
| Cartesian coordinates | Fractional coordinates | Pseudopotential | ||||||
|---|---|---|---|---|---|---|---|---|
| x | y | z | u | v | w | |||
| x | y | z | Basis |
|---|
