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

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 l-ma...@northwestern.edu: I don't think I can give a complete answer, but I will make one point. It can easily happen that the energy convergence

[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