[QE-users] error in hp.x

[Paolo Giannozzi]

This kind of errors is almost invariably due to "quasi-symmetric" crystal
structures.

Paolo


On Fri, Nov 22, 2019 at 3:25 AM Bin Shao <bshaonku at outlook.com> wrote:

> Dear all,
>
> I would like to learn how to use the hp.x program to calculate Hubbard
> parameters. I successfully finished the examples in the tutorial. But when
> I tried with my inputs, an error pops up as follows. I attached my input
> and output files for the pw.x and hp.x. It would be very helpful if anyone
> could have a look. Thank you in advance.
>
> Best,
> Bin
>
>  =-------------------------------------------------------------=
>
>      Calculation for q #   3 = (   0.3333333   0.5773499   0.0000000 )
>
>      =-------------------------------------------------------------=
>
>      Performing NSCF calculation at all points k and k+q...
>
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      Error in routine d_matrix (2):
>      D_S (l=1) for this symmetry operation is not orthogonal
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>      stopping ...
>
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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