[CP2K-user] [CP2K:21354] Convergence Issue with HKUST1 MOF

[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.

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?

Thanks,
Vincent

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