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<div style="direction: ltr;font-family: Tahoma;color: #000000;font-size: 10pt;">Dear Users,<br>
<br>
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:<br>
<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
from d_matrix_so : error # 2<br>
D_S (j=1/2) for this symmetry operation is not unitary<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
<br>
We are using Quantum Epsresso 4.3.2. An example of an input for one those erroneous systems is given below:<br>
<br>
&system<br>
ibrav = 0,<br>
celldm(1) = 7.8957989573,<br>
nat = 24,<br>
ntyp = 2,<br>
ecutwfc = 35.0,<br>
occupations = 'smearing',<br>
degauss = 0.001,<br>
noncolin = .true.,<br>
lspinorb = .true.,<br>
/<br>
&electrons<br>
mixing_beta = 0.2<br>
conv_thr = 1.0d-6<br>
/<br>
&ions<br>
/<br>
CELL_PARAMETERS hexagonal<br>
1.000000 0.000000 0.000000<br>
0.000000 7.000000 0.000000<br>
0.000000 0.5773502692 2.2848213861<br>
ATOMIC_SPECIES<br>
Bi 208.98038 Bi_MT_PBE.UPF<br>
Se 78.96 Se_MT_PBE.UPF<br>
ATOMIC_POSITIONS alat<br>
Bi 1.5000002 1.3927401 -0.4172095<br>
Se 0.5000000 0.8596046 -0.0025871<br>
Bi 0.9999998 1.1456172 0.3979911<br>
Se 1.5000002 1.4403302 0.8176110<br>
Se 1.4999998 1.9978201 -0.8237489<br>
Bi 2.0000002 2.3128868 -0.4907826<br>
Se 1.0000000 1.7009602 0.0102253<br>
Bi 1.4999998 2.0232505 0.5077131<br>
Se 2.0000002 2.3282839 0.8644068<br>
Se 1.9999998 2.8830706 -0.8451747<br>
Bi 2.5000002 3.1697822 -0.4495653<br>
Se 1.5000000 2.5939459 0.0033970<br>
Bi 1.9999998 2.8923956 0.4495653<br>
Se 2.5000002 3.1791072 0.8451747<br>
Se 2.4999998 3.7338939 -0.8644068<br>
Bi 3.0000002 4.0389273 -0.5077131<br>
Se 2.0000000 3.4682319 -0.0033970<br>
Bi 2.4999998 3.7492910 0.4907826<br>
Se 3.0000002 4.0643577 0.8237489<br>
Se 2.9999998 4.6218477 -0.8176110<br>
Bi 3.5000002 4.9165606 -0.3979911<br>
Se 2.5000000 4.3612177 -0.0102253<br>
Bi 2.9999998 4.6694378 0.4172095<br>
Se 3.0000000 5.2025732 0.0025871<br>
K_POINTS automatic<br>
4 1 2 0 0 0<br>
<br>
Does anyone have any suggestion as to why we are presented with this error message?<br>
<br>
Regards,<br>
<br>
--<br>
Naunidh Virk<br>
EPFL, ITP, Lausanne, CH.<br>
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