Frequently this is because there is something wrong with how you have setup the physical model, e.g. RMT, RKMAX, k-points, U etc. However, since you did not provide any of this information it is impossible to say anything useful.
On Tue, Jun 23, 2015 at 12:16 PM, Seyyed Amir Abbas Emami < a.a.em...@birjand.ac.ir> wrote: > > ​dear WIEN2K users > > I am working on Mn2NbAs compound. I can volume optimize the structure > successfully and then obtain equilibrium lattice parameter. But i have a > problem when i want to run the compound with the equilibrium lattice > parameter. actually the charge convergence fluctuate around 0.02 and > changes and after more than 250 iteration do not converge. Also i used the > following command: > runsp_lapw > -cc 0.0001 -i 3000 -NI > > How could it possible that the volume optimization consisting of several > isolated volume can converge but for one running program it dos not work. > -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu Corrosion in 4D: MURI4D.numis.northwestern.edu 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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