[Pw_forum] Error in routine d_matrix_so

[Paolo Giannozzi]

For a smaller cutoff (25 and 250 instead of 45 and 450) it works for me.
See here: http://www.fisica.uniud.it/~giannozz/Public/so-.tar.gz

Paolo

On Thu, Jul 9, 2015 at 5:57 AM, Rajdeep Banerjee <rajdeep.jzs at gmail.com>
wrote:

> Dear all,
>             I tried to run pdos calculation in my system with spin-orbit
> coupling, in espresso-5.1.1, 5.1.2 and 5.2.0 but got the same error, i.e.
>
> Calling projwave_nc ....
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      Error in routine d_matrix_so (5):
>      D_S (j=1/2) for this symmetry operation is not unitary
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>      stopping ..
>
> If anyone has any idea how to resolve the issue, please share. I have
> attached the input files so that one can reproduce the error.
>
> thanks and regards,
>
> --
> Rajdeep Banerjee
> PhD student
> JNCASR, Bangalore
> India
>
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-- 
Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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