Dear pwscf users, 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: scf.in &control title = 2h_aln, prefix = '2h_band', calculation = 'scf' , restart_mode = 'from_scratch' , wf_collect = .false. , outdir = './' , wfcdir = './' , pseudo_dir = './' , tstress = .true. , tprnfor = .true. , wf_collect = .true. , / &SYSTEM ibrav = 4, celldm(1) = 5.904838149212, celldm(3) = 1.603024550651, nat = 4, ntyp = 2, ecutwfc = 80, nosym = .false. , lspinorb = .true., noncolin= .true., starting_magnetization=0.00, / &ELECTRONS electron_maxstep = 100, conv_thr = 1.D-12, / ATOMIC_SPECIES N 14.00700 N.rel-pbe-rrkjus.UPF Al 26.98200 Al.rel-pbe-rrkj.UPF ATOMIC_POSITIONS (crystal) N 0.333333333 0.666666667 0.379371803 N 0.666666667 0.333333333 0.879371803 Al 0.333333333 0.666666667 -0.002269507 Al 0.666666667 0.333333333 0.497730493 K_POINTS automatic 4 4 4 1 1 1 band.in &control title = 2h_aln, prefix = '2h_band', calculation = 'bands' , restart_mode = 'from_scratch' , wf_collect = .false. , outdir = './' , wfcdir = './' , pseudo_dir = './' , / &SYSTEM ibrav = 4, celldm(1) = 5.904838149212, celldm(3) = 1.603024550651, nat = 4, ntyp = 2, ecutwfc = 80, occupations='fixed', nbnd=30, lspinorb = .true., noncolin= .true., starting_magnetization=0.00, / &ELECTRONS electron_maxstep = 100, conv_thr = 1.D-12, / ATOMIC_SPECIES N 14.00700 N.rel-pbe-rrkjus.UPF Al 26.98200 Al.rel-pbe-rrkj.UPF ATOMIC_POSITIONS (crystal) N 0.333333333 0.666666667 0.379371803 N 0.666666667 0.333333333 0.879371803 Al 0.333333333 0.666666667 -0.002269507 Al 0.666666667 0.333333333 0.497730493 K_POINTS 1 0.000000 0.000000 0.000000 1.00
bands.in for bands.x to get band symmetry information &inputpp prefix='2h_band' outdir='./' filband='spin.dat' lsigma(3)=.true. lsym=.true. / The calculated results of the band structure at Gamma point is as following: spin.dat: &plot nbnd= 30, nks= 1 / 0.000000 0.000000 0.000000 -8.070 -8.070 -5.968 -5.968 1.092 1.092 6.154 6.154 6.169 6.169 6.803 6.803 6.816 6.816 7.015 7.015 11.136 11.136 13.603 13.603 17.513 17.513 18.094 18.094 18.118 18.118 19.967 19.967 20.042 20.042 spin.dat.rap: &plot_rap nbnd_rap= 30, nks_rap= 1 / 0.000000 0.000000 0.000000 T 1 2 5 6 5 6 5 6 3 4 1 2 3 4 1 2 1 2 5 6 5 6 1 2 3 4 1 2 5 6 My questions are: 1. Why the calculated top of valence bands (15th, and 16th ) do not split as reported work (Appl. Phys. Lett.83,5163)? 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? Thank you in advance! -- Y. C. Cheng Department of Physics Nanjing University Nanjing 210093 P. R. China Tel: 86-25-83592907 Email: yccheng.nju at gmail.com -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090403/9a0fe047/attachment.htm