Title: | Cu5Fe19O32_tetrahedral_site7 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/312809 |
Program: | vasp 5.4.4 |
Author: | Punyapu, Venkata Rohit |
Formula: | Cu5Fe19O32 |
Calculation type: | Single point |
Functional: | N/A+U |
Shell type: | Closed shell (ISPIN 1) |
Temperature: | 0.0 K |
Pressure: | N/A N/A |
SIGMA: | 0.05 |
ISMEAR: | -5 |
LDIPOL: | T |
IDIPOL: | 0 |
NELECT: | 543.0000 |
ENCUT: | 550.00 |
EDIFF: | 0.1E-05 |
POTIM: | 0.5000 |
LDAUL: | 2 2 2 2 2 0 |
LDAUU: | 5.3 0 5.3 0 5.3 0 |
LDAUJ: | 4.0 3.5 4.0 3.5 4.0 0 |
a = 8.511498838288741 |
b = 8.542547976697954 |
c = 8.510872563221614 |
α = 90.02 |
β = 89.93 |
γ = 89.99 |
Fe | 14.000 |
Cu | 17.000 |
Fe | 14.000 |
Cu | 17.000 |
Fe | 14.000 |
O | 6.000 |