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

[Davide Sangalli]

Dear pw users,
the patch provided in reply to my previous email by Paolo Giannozzi works
fine.
Thanks !

Best,
D.

P.S.: sorry for not directly replying to the email by Paolo,
but I used the "digest mode" for the mailing list and I did not understand
how to reply to the email from there.

On Wed, 12 Dec 2018 at 10:23, 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.
>
>
>
>
>

-- 
Davide Sangalli, PhD
CNR-ISM, Division of Ultrafast Processes in Materials (FLASHit) and MaX
Centre
Area della Ricerca di Roma 1, 00016 Monterotondo Scalo, Italy
http://www.ism.cnr.it/en/davide-sangalli-cv/
http://www.max-centre.eu/ <http://www.max-center.eu/>
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