[Pw_forum] error: "ortho went bananas" in cp.x run

[Paolo Giannozzi]

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