[QE-users] Fwd: Error in routine d_matrix_so running projwfc.x with SOC

[Paolo Giannozzi]

Thank you for reporting this. It was a rather funny bug due to the way
character variables are read by FoX (with the old format there was no such
problem). There is a workaround available in the development version. You
may also try the attached patch that hopefully fixes the bug for good.

Paolo

On Thu, Dec 13, 2018 at 9:52 AM Davide Sangalli <davide.sangalli at gmail.com>
wrote:

> Dear pw users,
> I recently tried to run projwfc.x on three systems with SOC and
> systematically run into the following error:
>
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      Error in routine d_matrix_so (7):
>      D_S (j=1/2) for this symmetry operation is not unitary
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> I reproduced the error onto three different systems:
> MoS2, bulk iron, FeRh
> with both the last git revision ( commit
> 3e920635bff849e891bb3fcec99acc096c3bdcf6)
> and qe-6.2.1
>
> I had a look to the value of "capel" in the subroutine
> "PP/src/d_matrix_so.f90"
> for the case of MoS2 (inputs attached).
>
> In the loop over symmetries, "capel" becomes 2 for the symmetry number 9,
> since
> ZDOTU(2, d12_con(1,m), 1, dyj12(1,n,isym), 1)
> is identically zero for all n and m.
>
> Kind regards,
> D.
>
>
>
>
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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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