Dear Wien2k users 1. I am doing initialisation in batch mode with default parameters without any error/warning.
I want to updated Gmax and R-MT*K-MAX after initialisation. Could you please confirm whether I need to redo the initialisation with updated parameters or I can proceed without initialisation with updated parameters? 2. When we report results in the paper, we report upto maximun 3rd digit after fraction. My query is that, if the number in any property (band Gap, Fermi Ene, dielectric constant, etc.) is not useful after 3rd digit (as we do not report after it) then upto what accuracy we need to to run scf for -ec and -cc? Is the number -ec 0.0001 and -cc 0.0001 okay? 3. I am running a case of ternary compound (CdCo2O4) for FM calculation. I am doing vol optimisation with rmt 7% reduction and -fc is 2 and Gmax is 16. In this case forces are not conversing, the forces are oscillating between ~160 to ~200 mRd au^-1. What should I do so that I can get forces less that 2 mRd au^-1? Looking forward for a prompt reply. Sincerely Bhamu
_______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
