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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>

&nbsp;%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>

&nbsp;&nbsp;&nbsp;&nbsp; from d_matrix_so : error #&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 2<br>

&nbsp;&nbsp;&nbsp;&nbsp; D_S (j=1/2) for this symmetry operation is not unitary<br>

&nbsp;%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<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>

&nbsp;&amp;system<br>

&nbsp;&nbsp;&nbsp; ibrav&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; =&nbsp; 0,<br>

&nbsp;&nbsp;&nbsp; celldm(1)&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; =&nbsp; 7.8957989573,<br>

&nbsp;&nbsp;&nbsp; nat&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; =&nbsp; 24,<br>

&nbsp;&nbsp;&nbsp; ntyp&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; =&nbsp; 2,<br>

&nbsp;&nbsp;&nbsp; ecutwfc&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; =&nbsp; 35.0,<br>

&nbsp;&nbsp;&nbsp; occupations&nbsp;&nbsp;&nbsp;&nbsp; =&nbsp; 'smearing',<br>

&nbsp;&nbsp;&nbsp; degauss&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; =&nbsp; 0.001,<br>

&nbsp;&nbsp;&nbsp; noncolin&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; =&nbsp; .true.,<br>

&nbsp;&nbsp;&nbsp; lspinorb&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; =&nbsp; .true.,<br>

/<br>

&nbsp;&amp;electrons<br>

&nbsp;&nbsp;&nbsp; mixing_beta&nbsp;&nbsp;&nbsp;&nbsp; = 0.2<br>

&nbsp;&nbsp;&nbsp; conv_thr&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; = 1.0d-6<br>

&nbsp;/<br>

&nbsp;&amp;ions<br>

&nbsp;/<br>

CELL_PARAMETERS hexagonal<br>

&nbsp; 1.000000&nbsp;&nbsp; 0.000000&nbsp;&nbsp;&nbsp;&nbsp; 0.000000<br>

&nbsp; 0.000000&nbsp;&nbsp; 7.000000&nbsp;&nbsp;&nbsp;&nbsp; 0.000000<br>

&nbsp; 0.000000&nbsp;&nbsp; 0.5773502692 2.2848213861<br>

ATOMIC_SPECIES<br>

&nbsp;Bi&nbsp;&nbsp; 208.98038&nbsp; Bi_MT_PBE.UPF<br>

&nbsp;Se&nbsp;&nbsp; 78.96&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Se_MT_PBE.UPF<br>

ATOMIC_POSITIONS alat<br>

Bi&nbsp; 1.5000002&nbsp;&nbsp; 1.3927401&nbsp; -0.4172095<br>

Se&nbsp; 0.5000000&nbsp;&nbsp; 0.8596046&nbsp; -0.0025871<br>

Bi&nbsp; 0.9999998&nbsp;&nbsp; 1.1456172&nbsp;&nbsp; 0.3979911<br>

Se&nbsp; 1.5000002&nbsp;&nbsp; 1.4403302&nbsp;&nbsp; 0.8176110<br>

Se&nbsp; 1.4999998&nbsp;&nbsp; 1.9978201&nbsp; -0.8237489<br>

Bi&nbsp; 2.0000002&nbsp;&nbsp; 2.3128868&nbsp; -0.4907826<br>

Se&nbsp; 1.0000000&nbsp;&nbsp; 1.7009602&nbsp;&nbsp; 0.0102253<br>

Bi&nbsp; 1.4999998&nbsp;&nbsp; 2.0232505&nbsp;&nbsp; 0.5077131<br>

Se&nbsp; 2.0000002&nbsp;&nbsp; 2.3282839&nbsp;&nbsp; 0.8644068<br>

Se&nbsp; 1.9999998&nbsp;&nbsp; 2.8830706&nbsp; -0.8451747<br>

Bi&nbsp; 2.5000002&nbsp;&nbsp; 3.1697822&nbsp; -0.4495653<br>

Se&nbsp; 1.5000000&nbsp;&nbsp; 2.5939459&nbsp;&nbsp; 0.0033970<br>

Bi&nbsp; 1.9999998&nbsp;&nbsp; 2.8923956&nbsp;&nbsp; 0.4495653<br>

Se&nbsp; 2.5000002&nbsp;&nbsp; 3.1791072&nbsp;&nbsp; 0.8451747<br>

Se&nbsp; 2.4999998&nbsp;&nbsp; 3.7338939&nbsp; -0.8644068<br>

Bi&nbsp; 3.0000002&nbsp;&nbsp; 4.0389273&nbsp; -0.5077131<br>

Se&nbsp; 2.0000000&nbsp;&nbsp; 3.4682319&nbsp; -0.0033970<br>

Bi&nbsp; 2.4999998&nbsp;&nbsp; 3.7492910&nbsp;&nbsp; 0.4907826<br>

Se&nbsp; 3.0000002&nbsp;&nbsp; 4.0643577&nbsp;&nbsp; 0.8237489<br>

Se&nbsp; 2.9999998&nbsp;&nbsp; 4.6218477&nbsp; -0.8176110<br>

Bi&nbsp; 3.5000002&nbsp;&nbsp; 4.9165606&nbsp; -0.3979911<br>

Se&nbsp; 2.5000000&nbsp;&nbsp; 4.3612177&nbsp; -0.0102253<br>

Bi&nbsp; 2.9999998&nbsp;&nbsp; 4.6694378&nbsp;&nbsp; 0.4172095<br>

Se&nbsp; 3.0000000&nbsp;&nbsp; 5.2025732&nbsp;&nbsp; 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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