[Pw_forum] projwfc.x error with spin orbit

[Virk Naunidh]

Dear Users,

We are trying to project the wavefunction for a series of slab systems with spin orbit using projwfc.x, however for a certain number of those systems the calculation did not work and we were presented with the following error message:

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from d_matrix_so : error #         2
     D_S (j=1/2) for this symmetry operation is not unitary
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

We are using Quantum Epsresso 4.3.2. An example of an input for one those erroneous systems is given below:

 &system
    ibrav           =  0,
    celldm(1)       =  7.8957989573,
    nat             =  24,
    ntyp            =  2,
    ecutwfc         =  35.0,
    occupations     =  'smearing',
    degauss         =  0.001,
    noncolin        =  .true.,
    lspinorb        =  .true.,
/
 &electrons
    mixing_beta     = 0.2
    conv_thr        = 1.0d-6
 /
 &ions
 /
CELL_PARAMETERS hexagonal
  1.000000   0.000000     0.000000
  0.000000   7.000000     0.000000
  0.000000   0.5773502692 2.2848213861
ATOMIC_SPECIES
 Bi   208.98038  Bi_MT_PBE.UPF
 Se   78.96      Se_MT_PBE.UPF
ATOMIC_POSITIONS alat
Bi  1.5000002   1.3927401  -0.4172095
Se  0.5000000   0.8596046  -0.0025871
Bi  0.9999998   1.1456172   0.3979911
Se  1.5000002   1.4403302   0.8176110
Se  1.4999998   1.9978201  -0.8237489
Bi  2.0000002   2.3128868  -0.4907826
Se  1.0000000   1.7009602   0.0102253
Bi  1.4999998   2.0232505   0.5077131
Se  2.0000002   2.3282839   0.8644068
Se  1.9999998   2.8830706  -0.8451747
Bi  2.5000002   3.1697822  -0.4495653
Se  1.5000000   2.5939459   0.0033970
Bi  1.9999998   2.8923956   0.4495653
Se  2.5000002   3.1791072   0.8451747
Se  2.4999998   3.7338939  -0.8644068
Bi  3.0000002   4.0389273  -0.5077131
Se  2.0000000   3.4682319  -0.0033970
Bi  2.4999998   3.7492910   0.4907826
Se  3.0000002   4.0643577   0.8237489
Se  2.9999998   4.6218477  -0.8176110
Bi  3.5000002   4.9165606  -0.3979911
Se  2.5000000   4.3612177  -0.0102253
Bi  2.9999998   4.6694378   0.4172095
Se  3.0000000   5.2025732   0.0025871
K_POINTS automatic
4 1 2 0 0 0

Does anyone have any suggestion as to why we are presented with this error message?

Regards,

--
Naunidh Virk
EPFL, ITP, Lausanne, CH.
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