Title: | /freq/intermediates/Cu/I fcc |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/26473 |
Program: | vasp 5.4.4 |
Author: | Pablo-García, Sergio |
Formula: | Cu36I |
Calculation type: | Frequencies |
Functional: | PBE |
Shell type: | Closed shell (ISPIN 1) |
Temperature: | 0.0 K |
Pressure: | N/A N/A |
SIGMA: | 0.10 |
ISMEAR: | 1 |
LDIPOL: | T |
IDIPOL: | 3 |
NELECT: | 403.0000 |
ENCUT: | 450.00 |
EDIFF: | 0.1E-04 |
POTIM: | 0.0150 |
a = 7.682784 |
b = 7.68278389972411 |
c = 21.272967 |
α = 90.0 |
β = 90.0 |
γ = 60.0 |
7.682784000 | 0.000000000 | 0.000000000 |
3.841392000 | 6.653486000 | 0.000000000 |
0.000000000 | 0.000000000 | 21.272967000 |
Cartesian coordinates | Fractional coordinates | Pseudopotential | ||||||
---|---|---|---|---|---|---|---|---|
x | y | z | u | v | w |
x | y | z | Basis |
---|
Scheme - Gamma
1 | 1 | 1 |
0 | 0 | 0 |