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?
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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
Se1 78.971 Se.rel-pbe-n-kjpaw_psl.0.2.UPF
Se2 78.971 Se.rel-pbe-n-kjpaw_psl.0.2.UPF
ATOMIC_POSITIONS crystal
Bi 0.3990 0.3990 0.3990
Bi 0.6010 0.6010 0.6010
Se1 1.0000 1.0000 1.0000
Se2 0.2060 0.2060 0.2060
Se2 0.7940 0.7940 0.7940
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
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