<div>Dear pwscf users,</div>
<div>        I calculated band structure of  AlN considering spin-orbital interaction.  Some published reports showed that considering spin-orbital interaction the top of valence band is split into the Gamma7, Gamma9 and Gamma7 states by crystal field and spin-orbital coupling (Appl. Phys. Lett. 83, 5163).  However, my calculated band structure is different from the published one.  The following is the input files:</div>

<div><a href="http://scf.in">scf.in</a></div>
<div>&amp;control<br>                    title = 2h_aln,<br>                      prefix = &#39;2h_band&#39;,<br>                 calculation = &#39;scf&#39; ,<br>                restart_mode = &#39;from_scratch&#39; ,<br>
                  wf_collect = .false. ,<br>                      outdir = &#39;./&#39; ,<br>                      wfcdir = &#39;./&#39; ,<br>                  pseudo_dir = &#39;./&#39; ,<br>                     tstress = .true. ,<br>
                     tprnfor = .true. ,<br>                   wf_collect = .true. ,<br> /<br> &amp;SYSTEM<br>                       ibrav = 4,<br>                   celldm(1) = 5.904838149212,<br>                   celldm(3) = 1.603024550651,<br>
                         nat = 4,<br>                        ntyp = 2,<br>                     ecutwfc = 80,<br>                       nosym = .false. ,<br>                     lspinorb = .true.,<br>                     noncolin= .true.,<br>
                   starting_magnetization=0.00,<br> /<br> &amp;ELECTRONS<br>            electron_maxstep = 100,<br>                    conv_thr = 1.D-12,<br> /<br>ATOMIC_SPECIES<br>    N   14.00700  N.rel-pbe-rrkjus.UPF<br>
   Al   26.98200  Al.rel-pbe-rrkj.UPF<br>ATOMIC_POSITIONS (crystal)<br>N        0.333333333   0.666666667   0.379371803<br>N        0.666666667   0.333333333   0.879371803<br>Al       0.333333333   0.666666667  -0.002269507<br>
Al       0.666666667   0.333333333   0.497730493<br>K_POINTS automatic<br>  4 4 4   1 1 1</div>
<div><a href="http://band.in">band.in</a></div>
<div>&amp;control<br>                      title = 2h_aln,<br>                      prefix = &#39;2h_band&#39;,<br>                 calculation = &#39;bands&#39; ,<br>                restart_mode = &#39;from_scratch&#39; ,<br>
                  wf_collect = .false. ,<br>                      outdir = &#39;./&#39; ,<br>                      wfcdir = &#39;./&#39; ,<br>                  pseudo_dir = &#39;./&#39; ,<br> /<br> &amp;SYSTEM<br>                       ibrav = 4,<br>
                   celldm(1) = 5.904838149212,<br>                   celldm(3) = 1.603024550651,<br>                         nat = 4,<br>                        ntyp = 2,<br>                     ecutwfc = 80,<br>                     occupations=&#39;fixed&#39;,<br>
                     nbnd=30,<br>                         lspinorb = .true.,<br>                     noncolin= .true.,<br>                   starting_magnetization=0.00,</div>
<div> /<br> &amp;ELECTRONS<br>            electron_maxstep = 100,<br>                    conv_thr = 1.D-12,<br> /<br>ATOMIC_SPECIES<br>    N   14.00700  N.rel-pbe-rrkjus.UPF<br>   Al   26.98200  Al.rel-pbe-rrkj.UPF<br>ATOMIC_POSITIONS (crystal)<br>
N        0.333333333   0.666666667   0.379371803<br>N        0.666666667   0.333333333   0.879371803<br>Al       0.333333333   0.666666667  -0.002269507<br>Al       0.666666667   0.333333333   0.497730493<br>K_POINTS<br>         1<br>
  0.000000  0.000000  0.000000  1.00</div>
<div> </div>
<div><a href="http://bands.in">bands.in</a> for bands.x to get band symmetry information</div>
<div> </div>
<div>&amp;inputpp<br>prefix=&#39;2h_band&#39;<br>outdir=&#39;./&#39;<br>filband=&#39;spin.dat&#39;<br>lsigma(3)=.true.<br>lsym=.true.<br>/<br>The calculated results of the band structure at Gamma point is as following:</div>

<div>spin.dat:</div>
<div> &amp;plot nbnd=  30, nks=   1 /<br>            0.000000  0.000000  0.000000<br>  -8.070  -8.070  -5.968  -5.968   1.092   1.092   6.154   6.154   6.169   6.169<br>   6.803   6.803   6.816   6.816   7.015   7.015  11.136  11.136  13.603  13.603<br>
  17.513  17.513  18.094  18.094  18.118  18.118  19.967  19.967  20.042  20.042</div>
<div> </div>
<div>spin.dat.rap:</div>
<div> &amp;plot_rap nbnd_rap=  30, nks_rap=   1 /<br>            0.000000  0.000000  0.000000    T<br>       1       2       5       6       5       6       5       6       3       4<br>       1       2       3       4       1       2       1       2       5       6<br>
       5       6       1       2       3       4       1       2       5       6</div>
<div> </div>
<div>My questions are:</div>
<div>1. Why the calculated top of valence bands (15th, and 16th ) do not split as reported work (Appl. Phys. Lett.83,5163)?</div>
<div>2. In the spin.dat.rap file, what does the symbol &quot;T&quot; stand for?  And what does the &quot;1       2       5       6       5       6       5  ...&quot; mean?</div>
<div> </div>
<div>Thank you in advance!<br clear="all"><br>-- <br>Y. C. Cheng<br>Department of Physics<br>Nanjing University<br>Nanjing 210093<br>P. R. China<br>Tel: 86-25-83592907<br>Email: <a href="mailto:yccheng.nju@gmail.com">yccheng.nju@gmail.com</a><br>
</div>