[ADF-LIST] FDE calculations with RELAX and spinorbit ZORA never converging

gosia olejniczak gosia.olejniczak at gmail.com
Thu Jun 11 09:08:37 CEST 2020


i'm writing about FDE calculations with freeze-and-thaw and spin-orbit
ZORA: are these calculations possible in ADF2019?

in my calculations involving heavy elements i run into 2 problems:
freeze-and-thaw calculations are not converging ("FDE NOT converged" and i
checked that 'Complete subsystem DFT energy' oscillates) which leads to
completely wrong shielding values (calculated in post-fde step for active

i checked on a simpler system, such as this test:
and this test (as it is) is passing OK, but if i modify this input
slightly, i.e. add spinorbit ZORA, then i also see that freeze-and-thaw
calculations are not converging (no matter how many iterations i ask for);

additional question is about setting convergence thresholds for
freeze-and-thaw calculations - is it possible (it's not in the manual)

i'm using ADF2019

thanks! and best wishes,
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