[Pw_forum] original symmetry operations not satisfied

[Paolo Giannozzi]

Ion Errea Lope wrote:

> Some of the proposals I found mentioned trying with different
> ion_dynamics (bfgs and damp), changing first order extrapolation to
> second order and finally, using different number of processors

none of which is good (actually, none of which make any sense at all).
You should specify which version of the code you used and report
the complete input data.

> I wonder if there is any option to make the relaxation in y and z
> coordinates without relaxing in x, that is, keeping symmetry operations
> but without having this error. 

it depends. If you have symmetry operations sending x into either y
or z, you cannot.

Paolo
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy