[CP2K-user] [CP2K:17198] Transition metal oxide SCF Convergence
'Börries von Seggern' via cp2k
cp2k at googlegroups.com
Tue Jun 21 15:45:23 UTC 2022
Dear Cp2k Forum,
For a while now, I have been trying to calculate XAS Spectra of transition
metal oxides using the LR-TDDFT method. Unfortunately, I wasn`t able to
make the preceeding Hybrid-DFT SCF calculation converge for open-shell
systems (CuO, CoO, NiO), while other closed shell systems (MgO, ZnO) show
rapid convergence quite easily. So far, I've tried using the OT methods,
which do seem to converge until reaching a sort of plateau, where the
energy starts increasing in miniscule amounts. Further, Iǜe been trying to
use diaganolization, however these calculations seem to oscillate even when
including very little amounts (1e-2) of the new density.
Concerning the OT methods, I ve tried both DIIS and CG (with 2pnt and 3pnt
linesearch), however, all calculations show the same behaviour.
Could anyone please help me with these calculations?
Best regards,
Börries
PS: Please find an example input, output and structure files attached, I am
using cp2k - 8.2. As even this calculation using the CG optimizer with
linesearch 3pnt reached the plateau and was very expensive, I unfortunately
cancelled the calculation. (But could restart it if necessary)
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