Title: | /CO-frequencies Cu(100)-2x2-CO-B-25ML |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/27829 |
Program: | vasp 5.4.4 |
Author: | Dattila, Federico |
Formula: | CCu16O |
Calculation type: | Geometry optimization |
Functional: | PBE |
Shell type: | Closed shell (ISPIN 1) |
Temperature: | 0.0 K |
Pressure: | N/A N/A |
SIGMA: | 0.03 |
ISMEAR: | 0 |
LDIPOL: | T |
IDIPOL: | 3 |
NELECT: | 186.0000 |
ENCUT: | 450.00 |
EDIFF: | 0.1E-04 |
EDIFFG: | -.3E-01 |
POTIM: | 0.1500 |
a = 5.138579479 |
b = 5.138579479 |
c = 20.0 |
α = 90.0 |
β = 90.0 |
γ = 90.0 |
5.138579479 | 0.000000000 | 0.000000000 |
0.000000000 | 5.138579479 | 0.000000000 |
0.000000000 | 0.000000000 | 20.000000000 |
Cartesian coordinates | Fractional coordinates | Pseudopotential | ||||||
---|---|---|---|---|---|---|---|---|
x | y | z | u | v | w |
x | y | z | Basis |
---|
Scheme - Gamma
6 | 6 | 1 |
0 | 0 | 0 |