convergence
Hi,
I am trying to do a transiesta calculation. In the transiesta calculation for the scattering region scf convergence ha obtained after 582 iterations. But ts-scf convergence has not achieved even after 1400 iteration.
DM.MixingWeight 0.05
DM.NumberPulay 6
MaxSCFIterations 2000
These are the parameters i have used.
Is it better to restart the system previous DM and TSDE or start from scratch by changing parameters?
Is force optimization occurs in scf cycle?
I tried to do the calculation with multiple restarting by using previous tsde and dm files. When I use the previous tsde file which was not converged it directly goes to transiesta convergence calculation and further satisfies the convergence criteria. But in those cases force seems to be very high.
What is the efficient method to achieve convergence in transiesta?
Is it increasing max scf iteration to a very big number or do multiple restart?
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