You either typed the command in wrong, or did something else wrong, the "-f 1" does not belong. In addition, "-NI" should not be used when you change mode (e.g. GGA to HF). It may be that your calculation has converged, but due to incorrect options you have told it to converge to "zero" energy tolerance (as a guess).
Type in "Check-mixing_lapw" in the relevant directory and paste the result into an email response (to everyone). On Thu, Nov 21, 2019 at 1:52 PM djamel slamnia <[email protected]> wrote: > I am very grateful to communicate with you > > my compound is quaternary all atoms are d-Orbitals of transition metal > > i did the geometry optimisation successfuly > Now i'm trying to do minimisation of position with hf > after i intialisation init_hf_lapw i filled nband i did this ( > runsp_lapw -hf -ec -f 1 0.0001 -cc 0.001 -NI) > but with more then 200 iterations never get convegence ??? > > -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu Corrosion in 4D: www.numis.northwestern.edu/MURI Co-Editor, Acta Cryst A "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Gyorgi
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