[QE-developers] Inquiry About Error in projwfc.x

[Midnight_Echoes]

Thanks for your reply.
Here is the rest of the input file:
CELL_PARAMETERS angstrom
   8.209492021   0.000000000   0.000000000
   0.000000000   8.209492021   0.000000000
   0.000000000   0.000000000   8.209492223
ATOMIC_POSITIONS crystal
Zn            0.2515010580        0.2515010580        0.2484989211
Zn            0.2515010580        0.2515010580        0.7515010789
Zn            0.2515010580        0.7484989420        0.2484989211
Zn            0.2515010580        0.7484989420        0.7515010789
Zn            0.7484989420        0.2515010580        0.2484989211
Zn            0.7484989420        0.2515010580        0.7515010789
Zn            0.7484989420        0.7484989420        0.2484989211
Zn            0.7484989420        0.7484989420        0.7515010789
Ag            0.0000000000        0.0000000000        0.0000000000
Ag            0.0000000000        0.0000000000        0.5000000000
Ag            0.0000000000        0.5000000000        0.0000000000
Ag            0.0000000000        0.5000000000        0.5000000000
Ag            0.5000000000        0.0000000000        0.0000000000
Ag            0.5000000000        0.0000000000        0.5000000000
Ag            0.5000000000        0.5000000000        0.5000000000
F             0.0000000000        0.2481105614        0.2518894325
F             0.0000000000        0.2481105614        0.7481105675
F             0.0000000000        0.7518894386        0.2518894325
F            -0.0000000000        0.7518894386        0.7481105675
F             0.5000000000        0.2392764574        0.2607235444
F             0.5000000000        0.2392764574        0.7392764556
F             0.5000000000        0.7607235426        0.2607235444
F             0.5000000000        0.7607235426        0.7392764556
F             0.2481105614        0.0000000000        0.2518894325
F             0.2481105614        0.0000000000        0.7481105675
F             0.2392764574        0.5000000000        0.2607235444
F             0.2392764574        0.5000000000        0.7392764556
F             0.7518894386        0.0000000000        0.2518894325
F             0.7518894386        0.0000000000        0.7481105675
F             0.7607235426        0.5000000000        0.2607235444
F             0.7607235426        0.5000000000        0.7392764556
F             0.2392764575        0.2392764575        0.0000000000
F             0.2481105620        0.2481105620        0.5000000000
F             0.2392764575        0.7607235425        0.0000000000
F             0.2481105620        0.7518894380        0.5000000000
F             0.7607235425        0.2392764575        0.0000000000
F             0.7518894380        0.2481105620        0.5000000000
F             0.7607235425        0.7607235425        0.0000000000
F             0.7518894380        0.7518894380        0.5000000000
K_POINTS {automatic}
10 10 10   0 0 0

----

~Alex C, Ph.D.

California State University

On Tue, Sep 24, 2024 at 2:42 AM Paolo Giannozzi <paolo.giannozzi at uniud.it>
wrote:

> Hard to say without access to complete data (atomic positions notably).
> In my experience almost all symmetry-related problems arise from the
> usage of lattice vectors and atomic positions that are close to being
> symmetric but aren't exactly so
>
> Paolo
>
> On 9/23/24 17:40, Midnight_Echoes wrote:
>
> >
> > Dear QE Developers,
> >
> > I hope this message finds you well. I am currently using the |projwfc.x|
> > tool in Quantum ESPRESSO version 7.3.1 and encountered the following
> error:
> >
> > Error in routine d_matrix_so(1):
> > |D_S (j=1/2) for this symmetry operation is not unitary |
> >
> > I would like to know if this issue is a known bug or if it may be
> > related to my input parameters. I attached the inputs I'm using
> >
> > I would greatly appreciate any guidance you can provide regarding this
> > issue. Thank you for your assistance!
> >
> >
> > ~Alex C, Ph.D.
> >
> > California State University
> >
> >
> > ________________________________________________
> > The Quantum ESPRESSO community stands by the Ukrainian people
> >   and expresses its concerns about the devastating effects that
> > the Russian military offensive has on their country and on the
> > free and peaceful scientific, cultural, and economic cooperation
> > amongst peoples.
> > _______________________________________________
> > developers mailing list
> > developers at lists.quantum-espresso.org
> > https://lists.quantum-espresso.org/mailman/listinfo/developers
>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
> X SCUOLA ESTIVA DI ENERGIE RINNOVABILI
> https://scuola-rinnovabili.uniud.it/
>
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