<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>&control<br> title = 2h_aln,<br> prefix = '2h_band',<br> calculation = 'scf' ,<br> restart_mode = 'from_scratch' ,<br>
wf_collect = .false. ,<br> outdir = './' ,<br> wfcdir = './' ,<br> pseudo_dir = './' ,<br> tstress = .true. ,<br>
tprnfor = .true. ,<br> wf_collect = .true. ,<br> /<br> &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> &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>&control<br> title = 2h_aln,<br> prefix = '2h_band',<br> calculation = 'bands' ,<br> restart_mode = 'from_scratch' ,<br>
wf_collect = .false. ,<br> outdir = './' ,<br> wfcdir = './' ,<br> pseudo_dir = './' ,<br> /<br> &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='fixed',<br>
nbnd=30,<br> lspinorb = .true.,<br> noncolin= .true.,<br> starting_magnetization=0.00,</div>
<div> /<br> &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>&inputpp<br>prefix='2h_band'<br>outdir='./'<br>filband='spin.dat'<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> &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> &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 "T" stand for? And what does the "1 2 5 6 5 6 5 ..." 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>