[CP2K-user] [CP2K:20347] Lower LUMO energy than occupied molecular orbitals in OT calculations

[mshakiba.k...@gmail.com]

Dear CP2K developers,

Hi, We are running a calculations for Cd33Se33 with Ferrocine ligands 
(containing Fe). The input and the structure are attached. However, when 
running a single-point calculations we face multiple problems. The first 
thing is that the &DIAGONALIZATIO approach does not converge and it gives 
large convergence values (like 100, 200, etc). Changing the basis set to 
DZVP or even TZVP did not have any effect on this procedure. We also tried 
adding smearing, increasing the cutoff, lowering the EPS_DEFAULT etc but no 
effects on the convergence. 

So, we started using the OT procedure and it converged the results in a 
large number of steps (about 500). However, when printing out the energy 
levels, we see that the LUMO energy is lower than the occupied orbitals 
including HOMO, HOMO-1, HOMO-2, and HOMO-3. The results seem to be no 
physical at all. So, even trying with unrestricted case, we get a similar 
thing. Is this a problem of the OT procedure? Because the diagonalization 
should print the eigenvalues in ascending order but in this case they are 
not. We appreciate any suggestions to helps us understand the problem. 

Thank you in advance.

The attached files are the input, the coordinates, and one sample pdos file 
showing the energies of the molecular orbitals.

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