On Sat, 2012-12-08 at 19:33 +0530, Bramha Pandey wrote: > I am trying to run the cp.x for my LiInTe2 system. But always get a > error messages > >>>> > from rhoofr: total integrated electronic density > in g-space = NaN in r-space = NaN > %%%%%%%%%%%%% > Error in routine ortho (1): > ortho went bananas
this means that the iterative orthonormalization does not converge. Reduce the time step, or perform a few initial steps with 'gram-schmid' orthonormalization P. -- Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
