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 _______________________________________________ users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
