Re: [Wien] Charge convergence necessity

Dear all, This question recalls me something I read about DFT a (very) long time ago… Isn’t there also a fundamental reason specifically to DFT that we should not only converge the energy but also (and above all?) the density? Best regards, Pascal Le 16 juil. 2015 à 02:26, Laurence Marks a é

Re: [Wien] Charge convergence necessity

Dear Prof. Marks, Thank you very much for your answer !! All the best, Luis 2015-07-15 21:26 GMT-03:00 Laurence Marks : > I don't think I can give a complete answer, but I will make one point. It > can easily happen that the energy convergence appears to be OK, but

Re: [Wien] Charge convergence necessity

I don't think I can give a complete answer, but I will make one point. It can easily happen that the energy convergence appears to be OK, but the charge convergence is not. The reason is that the energy convergence is measured as a change in energy over the last few iterations, whereas the charge c

[Wien] Charge convergence necessity

Dear Wien2k community, I would like to know in which situations the charge convergence is really necessary. All the best, Luis ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo