Convergence issues with DFT


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Hi Moretto,

The problem with your calculation is summarized in the following warning message in the output:

!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
Warning - the HOMO and LUMO are degenerate and you are using symmetry.
This can lead to non-variational energies and poor convergence.
Modify the initial guess, or use an open-shell wavefunction, or turn
off symmetry.
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!

if you add "symmetry c1" to your geometry to turn the use of symmetry off you will find the calculation converges no problem.

Best wishes, Huub