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 <[email protected]> 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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