[Pw_forum] Further problems with vc-relax

[Paolo Giannozzi]

On Monday 08 November 2004 14:08, Jose C. Conesa wrote:

> [...] after the second scf cycle is finished and the second cycle
> of dynamics begins, the following lines ending in error appear:
> [...]
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      from checkallsym : error #         2
>      not orthogonal operation
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

this error disappears if the cutoff is raised or if the time step is
reduced. So maybe it is just the check that is too paranoid.

BTW: using variable-cell for crystalline GaP is a waste of time

Paolo
-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
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