Convergence might be slow or oscillatory, try changing mixing beta. mighfar imam JNCASR, B'lore. India.
Dimpy Sharma > > Hi Quantum espresso users, > > I have been trying to perform a relax calculation in my system with 99 > atoms (semiconductor system) and I am running my calculation in 48 > processors. The calculation has finished 3 scf steps and finished 100 > iterations, but after this it stops and it is showing me the following > message . > ' convergence NOT achieved after 100 iterations: stopping' > > I have restart my calculation, still I got the same error message after > 100 iteration steps. > > Can any body give me any suggestion? > > Thanks > > Dimpy > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >
