Quoting balabi <[email protected]>: > Dear developers, > previously, I send an email about symmetry analysis in calculating > Bi2Se3 http://www.mail-archive.com/[email protected]/msg31533.html > But I pasted the wrong input file in that email. The symmetry info in > that post is generated for Bi2Se3 without spin orbit coupling. > > Now, I calculated Bi2Se3 with spin orbit coupling. What I got is not > right. There is no parity information labeled u and g. > Below is the output of bands.x for gamma point > > ----------------------------- > xk=( 0.00000, 0.00000, 0.00000 ) > > double point group C_1 (1) > there are 2 classes and 1 irreducible representations > the character table: > > E -E > > G_2 1.00 -1.00 > > the symmetry operations in each class and the name of the first > element: > > E 1 > > > -E -1 > > > > Band symmetry, C_1 (1) double point group: > > e( 1 - 4) = -16.63750 eV 4 --> 4 G_2 > > e( 5 - 6) = -16.62527 eV 2 --> 2 G_2 > > e( 7 - 8) = -16.62265 eV 2 --> 2 G_2 > > e( 9 - 10) = -13.66107 eV 2 --> 2 G_2 > > e( 11 - 12) = -13.65905 eV 2 --> 2 G_2 > > e( 13 - 14) = -13.64175 eV 2 --> 2 G_2 > > e( 15 - 16) = -13.63940 eV 2 --> 2 G_2 > > e( 17 - 18) = -13.63741 eV 2 --> 2 G_2 > > e( 19 - 20) = -13.63672 eV 2 --> 2 G_2 > > e( 21 - 22) = -6.40199 eV 2 --> 2 G_2 > > e( 23 - 24) = -5.17683 eV 2 --> 2 G_2 > > e( 25 - 26) = -5.15601 eV 2 --> 2 G_2 > > e( 27 - 28) = -1.79777 eV 2 --> 2 G_2 > > e( 29 - 30) = -1.02045 eV 2 --> 2 G_2 > > e( 31 - 32) = 5.18513 eV 2 --> 2 G_2 > > e( 33 - 34) = 5.40747 eV 2 --> 2 G_2 > > e( 35 - 36) = 6.03590 eV 2 --> 2 G_2 > > e( 37 - 38) = 6.14972 eV 2 --> 2 G_2 > > e( 39 - 40) = 6.19631 eV 2 --> 2 G_2 > > e( 41 - 42) = 6.51310 eV 2 --> 2 G_2 > > e( 43 - 44) = 6.80580 eV 2 --> 2 G_2 > > e( 45 - 46) = 7.20470 eV 2 --> 2 G_2 > > e( 47 - 48) = 7.50637 eV 2 --> 2 G_2 > > e( 49 - 50) = 8.05825 eV 2 --> 2 G_2 > > e( 51 - 52) = 9.13333 eV 2 --> 2 G_2 > > e( 53 - 54) = 9.27043 eV 2 --> 2 G_2 > > e( 55 - 56) = 9.86223 eV 2 --> 2 G_2 > > e( 57 - 58) = 11.09081 eV 2 --> 2 G_2 > > e( 59 - 60) = 11.46791 eV 2 --> 2 G_2 > > e( 61 - 62) = 13.77176 eV 2 --> 2 G_2 > > e( 63 - 64) = 14.35855 eV 2 --> 2 G_2 > > ---------------------- > > Is this right? There are no u and g like Bi2Se3 without SOC. How can I tell > the parity? And the symmetry seems too simple. > > ---------------------- > > below is my Bi2Se3 with SOC bands.in > > &CONTROL > prefix='Bi2Se3_SOC', > calculation='bands', > restart_mode='from_scratch', > wf_collect=.true., > verbosity='high', > outdir='./quantum_espresso/qe_tmpdir', > pseudo_dir='./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.,
nosym=.TRUE. means that no symmetry is used. HTH, Andrea > / > &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 [email protected] http://pwscf.org/mailman/listinfo/pw_forum
