Bug
With the attached input file and the current master built with gcc-9.2, I get a converged SCF solution, but if I request forces, I get NaN / infinity values (possibly coming from tblite? @awvwgk )
Additional question
Both the manual and the dftb_pin.hsd file suggest, that gradients in DFTB+ are calculated with finite differences, but requesting gradients via Analysis = {CalculateForces = Yes} has a close to identical runtime compared to without forces, suggesting that the gradients are analytical. Does tblite automatically support analytic gradients and the option in DFTB+ is a misnomen?
dftb_in.hsd.txt
Bug
With the attached input file and the current master built with gcc-9.2, I get a converged SCF solution, but if I request forces, I get NaN / infinity values (possibly coming from tblite? @awvwgk )
Additional question
Both the manual and the dftb_pin.hsd file suggest, that gradients in DFTB+ are calculated with finite differences, but requesting gradients via
Analysis = {CalculateForces = Yes}has a close to identical runtime compared to without forces, suggesting that the gradients are analytical. Does tblite automatically support analytic gradients and the option in DFTB+ is a misnomen?dftb_in.hsd.txt