I also made the appropriate changes to the lattice constants.
Chad Junkermeier, Ph.D. NRC Post-Doctoral Fellow Naval Research Laboratory 4555 Overlook Ave, S.W. Washington DC 20375 On Mar 23, 2010, at 11:37 AM, Chad Junkermeier wrote: > Hello Pw_forum, > I was working on a model system using a 2x2 supercell, everything > worked fine. I switched a 4x4 system and I repeatedly get the > following error: > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > %%%%%%%%% > from c_bands : error # 1 > too many bands are not converged > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > %%%%%%%%% > > The only changes I made to the input file were nat, > ATOMIC_POSITIONS, and K_POINTS. The changes to nat and > ATOMIC_POSITIONS, are obvious due to the increase in cell size. In > moving to the larger supercell I went from > > K_POINTS automatic > 4 4 1 0 0 0 > > to > > K_POINTS automatic > 2 2 1 0 0 0 > > What is the general cause of the error? Is there a change to the > input that normally solves this problem? > > Chad Junkermeier, Ph.D. > NRC Post-Doctoral Fellow > Naval Research Laboratory > 4555 Overlook Ave, S.W. > Washington DC 20375 > > > > > > > > >
