Hello and thank you for your help. I tried the following combinations in the dft block:
grid lebedev sn 250 16 gd 750 16
tolerances acccoul 15
grid lebedev sn 250 16 gd 750 16
tolerances acccoul 30
I also submitted jobs without the enhanced grid, however all calculations show the same output and do not converge.
I noticed that the numerical frequency calculations of the same structure sometimes do not show this issue, but in some cases they produce negative frequencies. Since the structures are the results of global optimizations, that is probably again a grid issue. Are there other options I can try?
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