[Pw_forum] Error in vc-relax

[Paolo Giannozzi]

On Sep 14, 2007, at 6:38 , yukihiro_okuno at fujifilm.co.jp wrote:

>      from checkallsym : error #         3
>      not orthogonal operation

loss of symmetry during the optimization. The safe procedure
is to break the initial symmetry

> CELL_PARAMETERS (alat)
>    0.992118220   0.000000000   0.000000000
>    0.000000000   0.992117943   0.000000000
>    0.000000000   0.000000000   1.114913401
>
> slightly orhogonal.

"orthorhombic", I guess. This is exactly the reason for the
above error message.

Paolo
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Paolo Giannozzi, Democritos and University of Udine, Italy