[QE-users] Wrong 1pi orbitals from QE calculations

[Lorenzo Paulatto]

Are you sure what you get is wrong? The pi orbital has to be a bit 
asymmetric, because C and O are different, it could just be that a 
better choice of the isovalues to plot would give you a picture as you 
expect it.

Also, your choice of atomic positions, x0, e1, e2 is very convoluted but 
I think it is correct.


>                     celldm(1) = 18.897268777743552724324753343399,

Are you sure you need all these digits???

-- 
Lorenzo Paulatto - Paris