This is is not a bug. The symmetry analysis cannot be done if the last wavefunction is a partner of a couple of degenerate bands, and one of them has not been calculated. If you need the symmetry label for that band you have to compute more bands.
Andrea Quoting balabi <bal...@qq.com>: > Dear developers, > I am calculating Bi2Se3, and I want to analyze the wave function > parity on time reversal invariant momentum. > > However I got some problem on k point Z > > xk=( 0.29758, 0.29758, 0.29758 ) > > Band symmetry, D_3d (-3m) point group: > > e( 1 - 2) = -15.33381 eV 2 --> E_u L_3' > > e( 3 - 4) = -15.33248 eV 2 --> E_g L_3 > > e( 5 - 5) = -15.32175 eV 1 --> A_1g L_1 > > e( 6 - 6) = -15.31913 eV 1 --> A_2u L_2' > > e( 7 - 8) = -15.30954 eV 2 --> E_g L_3 > > e( 9 - 10) = -15.30659 eV 2 --> E_u L_3' > > e( 11 - 11) = -6.45440 eV 1 --> A_1g L_1 > > e( 12 - 12) = -5.91656 eV 1 --> A_2u L_2' > e( 13 - 13) = -4.53654 eV 1 --> A_1g L_1 > > e( 14 - 14) = -2.62652 eV 1 --> A_2u L_2' > e( 15 - 15) = -0.80142 eV 1 --> A_1g L_1 > > e( 16 - 16) = 4.86845 eV 1 --> A_2u L_2' > > e( 17 - 18) = 5.79799 eV 2 --> E_u L_3' > > e( 19 - 20) = 6.41406 eV 2 --> E_u L_3' > > e( 21 - 21) = 6.44464 eV 1 --> A_2u L_2' > > e( 22 - 23) = 6.75173 eV 2 --> E_g L_3 > > e( 24 - 24) = 7.00929 eV 1 --> A_1g L_1 > > e( 25 - 25) = 9.07355 eV 1 --> A_1g L_1 > > e( 26 - 27) = 9.43673 eV 2 --> E_g L_3 > > e( 28 - 28) = 9.88292 eV 1 --> A_2u L_2' > > e( 29 - 30) = 10.16254 eV 2 --> E_u L_3' > > e( 31 - 31) = 13.27098 eV 1 --> A_1g L_1 > > e( 32 - 32) = 14.41318 eV 1 --> ? > > You can see the upper most band got "?" . Though I don't need parity of > high energy band. But is this a bug? > > ---------------------------------------- > Below is my bands.in file > > &CONTROL > prefix='Bi2Se3_SOC', > calculation='bands', > restart_mode='from_scratch', > wf_collect=.true., > verbosity='high', > outdir='/fs10/home/qhw_wang/HPC-nj/quantum_espresso/qe_tmpdir', > pseudo_dir='/fs10/home/qhw_wang/HPC-nj/quantum_espresso/pseudo', > / > &SYSTEM > ibrav = -5,celldm(1) =18.5969068371645,celldm(4)=0.9115970970052608,nat = > 5,ntyp = 3, > ecutwfc = 40,ecutrho = 500, > noncolin=.true.,lspinorb=.true.,starting_magnetization=0., > nbnd=64, > nosym=.true., > / > &ELECTRONS > conv_thr = 1.0d-10, !default 1d-6 > diago_full_acc=.true.,!increase empty bands accuracy > / > ATOMIC_SPECIES > Bi 208.98040 Bi.rel-pbe-dn-kjpaw_psl.0.2.2.UPF > Se178.971Se.rel-pbe-n-kjpaw_psl.0.2.UPF > Se278.971Se.rel-pbe-n-kjpaw_psl.0.2.UPF > ATOMIC_POSITIONS crystal > Bi0.39900.39900.3990 > Bi0.60100.60100.6010 > Se11.00001.00001.0000 > Se20.20600.20600.2060 > Se20.79400.79400.7940 > K_POINTS crystal_b > 5 > 0.00000 0.00000 0.00000 1 !gG > 0.50000 0.50000 0.50000 1 !Z > 0.50000 0.50000 -0.00000 1 !F > 0.00000 0.00000 0.00000 1 !gG > 0.00000 0.00000 -0.50000 1 !L1 _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
