[CP2K-user] [CP2K:21353] HKUST1 MOF Convergence Issue

[Vincent Luo]

Hello all,


I am having the following issue when trying to converge to the AFM (open 
shell singlet) ground state of the HKUST-1 MOF with Cu as the metal center 
(HKUST1_primitive.xyz).


I arrive at a converged state using UKS+OT (EPS_SCF=1.0E-06) and proper 
initialization. According to the spin moment in the Mulliken population 
analysis, the neighboring Cu atoms do seem to have opposing spins, 
therefore suggesting the correct state. The relevant files are OT.inp and 
OT.out.


However, when I feed the OT wavefunction (OT-RESTART.wfn) as initial guess 
to a direct diagnolization SCF for subsequent calculations, it does not 
converge in 1 iteration, but gradually becomes unstable (ending with "KS 
energy is an abnormal value (NaN/Inf) error). Changing the mixing 
parameters seems to have no effect at all. The relevant files are diag.inp 
and diag.out


How can this be? Does this mean that the OT did not converge to the correct 
state? Or is the charge mixing (and possibly other scf tricks in 
diagonalization) doing something weird?


I also tried doing one diagonalization step on the OT result, and then 
feeding:; that back to OT, and then diagonalizing again, etc... The energy 
(and possibly the state) barely changed throughout this whole process. But 
still, the diagonalization SCF just does not converge... Could degeneracies 
have some effect on this?


Thanks,

Vincent

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