Program BANDS v.7.0 starts on 17Dec2024 at 0: 0: 0
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Serial version
0 MiB available memory on the printing compute node when the environment starts
Reading xml data from directory:
./GeSe_1x1_PBE.save/
file Se.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 4S renormalized
IMPORTANT: XC functional enforced from input :
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 1147 1147 327 142121 142121 22015
Using Slab Decomposition
negative rho (up, down): 2.432E-04 0.000E+00
Reading collected, re-writing distributed wavefunctions
high-symmetry point: 0.0000 0.0000 0.0000 x coordinate 0.0000
high-symmetry point: 0.5000 0.0000 0.0000 x coordinate 0.5000
high-symmetry point: 0.5000 0.5718 0.0000 x coordinate 1.0718
high-symmetry point: 0.0000 0.0000 0.0000 x coordinate 1.8314
high-symmetry point: 0.0000 0.0000 0.1095 x coordinate 1.9409
high-symmetry point: 0.5000 0.0000 0.1095 x coordinate 2.4409
Plottable bands (eV) written to file gese.bands.dat.gnu
Bands written to file gese.bands.dat
**************************************************************************
xk=( 0.00000, 0.00000, 0.00000 )
point group D_2h (mmm)
there are 8 classes
the character table:
E C2 C2' C2'' i s_v s_v' s_v''
A_g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00
B_1g 1.00 1.00 -1.00 -1.00 1.00 1.00 -1.00 -1.00
B_2g 1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 -1.00
B_3g 1.00 -1.00 -1.00 1.00 1.00 -1.00 -1.00 1.00
A_u 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00
B_1u 1.00 1.00 -1.00 -1.00 -1.00 -1.00 1.00 1.00
B_2u 1.00 -1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00
B_3u 1.00 -1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00
the symmetry operations in each class and the name of the first element:
E 1
C2 2
C2' 4
C2'' 3
i 5
s_v 6
s_v' 8
s_v'' 7
Band symmetry, D_2h (mmm) point group:
e( 1 - 1) = -15.85123 eV 1 --> A_g
e( 2 - 2) = -9.80654 eV 1 --> A_g
e( 3 - 3) = -6.12744 eV 1 --> B_2u
e( 4 - 4) = -5.60934 eV 1 --> B_1u
e( 5 - 5) = -4.66869 eV 1 --> B_3u
e( 6 - 6) = -1.27798 eV 1 --> B_1u
e( 7 - 7) = 0.50181 eV 1 --> A_g
e( 8 - 8) = 1.33584 eV 1 --> B_1u
e( 9 - 9) = 1.37178 eV 1 --> B_3u
**************************************************************************
**************************************************************************
xk=( 0.02500, 0.00000, 0.00000 )
point group C_2v (mm2)
there are 4 classes
the character table:
E C2 s_v s_v'
A_1 1.00 1.00 1.00 1.00
A_2 1.00 1.00 -1.00 -1.00
B_1 1.00 -1.00 1.00 -1.00
B_2 1.00 -1.00 -1.00 1.00
the symmetry operations in each class and the name of the first element:
E 1
C2 2
s_v 4
s_v' 3
Band symmetry, C_2v (mm2) point group:
e( 1 - 1) = -15.84859 eV 1 --> A_1 D_1 S_1
e( 2 - 2) = -9.82385 eV 1 --> A_1 D_1 S_1
e( 3 - 3) = -6.10707 eV 1 --> A_1 D_1 S_1
e( 4 - 4) = -5.60553 eV 1 --> B_1 D_3 S_3
e( 5 - 5) = -4.66470 eV 1 --> B_2 D_4 S_4
e( 6 - 6) = -1.28887 eV 1 --> B_1 D_3 S_3
e( 7 - 7) = 0.50648 eV 1 --> A_1 D_1 S_1
e( 8 - 8) = 1.34032 eV 1 --> B_1 D_3 S_3
e( 9 - 9) = 1.34995 eV 1 --> B_2 D_4 S_4
**************************************************************************
**************************************************************************
xk=( 0.05000, 0.00000, 0.00000 )
Band symmetry, C_2v (mm2) point group:
e( 1 - 1) = -15.84070 eV 1 --> A_1 D_1 S_1
e( 2 - 2) = -9.87444 eV 1 --> A_1 D_1 S_1
e( 3 - 3) = -6.04728 eV 1 --> A_1 D_1 S_1
e( 4 - 4) = -5.59412 eV 1 --> B_1 D_3 S_3
e( 5 - 5) = -4.65272 eV 1 --> B_2 D_4 S_4
e( 6 - 6) = -1.32126 eV 1 --> B_1 D_3 S_3
e( 7 - 7) = 0.52047 eV 1 --> A_1 D_1 S_1
e( 8 - 8) = 1.28599 eV 1 --> B_2 D_4 S_4
e( 9 - 9) = 1.35378 eV 1 --> B_1 D_3 S_3
**************************************************************************
**************************************************************************
xk=( 0.07500, 0.00000, 0.00000 )
Band symmetry, C_2v (mm2) point group:
e( 1 - 1) = -15.82766 eV 1 --> A_1 D_1 S_1
e( 2 - 2) = -9.95470 eV 1 --> A_1 D_1 S_1
e( 3 - 3) = -5.95162 eV 1 --> A_1 D_1 S_1
e( 4 - 4) = -5.57514 eV 1 --> B_1 D_3 S_3
e( 5 - 5) = -4.63283 eV 1 --> B_2 D_4 S_4
e( 6 - 6) = -1.37424 eV 1 --> B_1 D_3 S_3
e( 7 - 7) = 0.54359 eV 1 --> A_1 D_1 S_1
e( 8 - 8) = 1.18414 eV 1 --> B_2 D_4 S_4
e( 9 - 9) = 1.37629 eV 1 --> B_1 D_3 S_3
**************************************************************************
**************************************************************************
xk=( 0.10000, 0.00000, 0.00000 )
Band symmetry, C_2v (mm2) point group:
e( 1 - 1) = -15.80961 eV 1 --> A_1 D_1 S_1
e( 2 - 2) = -10.05959 eV 1 --> A_1 D_1 S_1
e( 3 - 3) = -5.82503 eV 1 --> A_1 D_1 S_1
e( 4 - 4) = -5.54869 eV 1 --> B_1 D_3 S_3
e( 5 - 5) = -4.60514 eV 1 --> B_2 D_4 S_4
e( 6 - 6) = -1.44640 eV 1 --> B_1 D_3 S_3
e( 7 - 7) = 0.57546 eV 1 --> A_1 D_1 S_1
e( 8 - 8) = 1.05033 eV 1 --> B_2 D_4 S_4
e( 9 - 9) = 1.40794 eV 1 --> B_1 D_3 S_3
**************************************************************************
**************************************************************************
xk=( 0.12500, 0.00000, 0.00000 )
Band symmetry, C_2v (mm2) point group:
e( 1 - 1) = -15.78679 eV 1 --> A_1 D_1 S_1
e( 2 - 2) = -10.18358 eV 1 --> A_1 D_1 S_1
e( 3 - 3) = -5.67289 eV 1 --> A_1 D_1 S_1
e( 4 - 4) = -5.51486 eV 1 --> B_1 D_3 S_3
e( 5 - 5) = -4.56981 eV 1 --> B_2 D_4 S_4
e( 6 - 6) = -1.53592 eV 1 --> B_1 D_3 S_3
e( 7 - 7) = 0.61512 eV 1 --> A_1 D_1 S_1
e( 8 - 8) = 0.89116 eV 1 --> B_2 D_4 S_4
e( 9 - 9) = 1.40166 eV 1 --> A_1 D_1 S_1
**************************************************************************
**************************************************************************
xk=( 0.15000, 0.00000, 0.00000 )
Band symmetry, C_2v (mm2) point group:
e( 1 - 1) = -15.75949 eV 1 --> A_1 D_1 S_1
e( 2 - 2) = -10.32131 eV 1 --> A_1 D_1 S_1
e( 3 - 3) = -5.50033 eV 1 --> A_1 D_1 S_1
e( 4 - 4) = -5.47381 eV 1 --> B_1 D_3 S_3
e( 5 - 5) = -4.52709 eV 1 --> B_2 D_4 S_4
e( 6 - 6) = -1.64065 eV 1 --> B_1 D_3 S_3
e( 7 - 7) = 0.65977 eV 1 --> A_1 D_1 S_1
e( 8 - 8) = 0.71304 eV 1 --> B_2 D_4 S_4
e( 9 - 9) = 1.22111 eV 1 --> A_1 D_1 S_1
**************************************************************************
**************************************************************************
xk=( 0.17500, 0.00000, 0.00000 )
Band symmetry, C_2v (mm2) point group:
e( 1 - 1) = -15.72811 eV 1 --> A_1 D_1 S_1
e( 2 - 2) = -10.46798 eV 1 --> A_1 D_1 S_1
e( 3 - 3) = -5.42575 eV 1 --> B_1 D_3 S_3
e( 4 - 4) = -5.31183 eV 1 --> A_1 D_1 S_1
e( 5 - 5) = -4.47727 eV 1 --> B_2 D_4 S_4
e( 6 - 6) = -1.75830 eV 1 --> B_1 D_3 S_3
e( 7 - 7) = 0.52179 eV 1 --> B_2 D_4 S_4
e( 8 - 8) = 0.69749 eV 1 --> A_1 D_1 S_1
e( 9 - 9) = 1.03804 eV 1 --> A_1 D_1 S_1
**************************************************************************
**************************************************************************
xk=( 0.20000, 0.00000, 0.00000 )
Band symmetry, C_2v (mm2) point group:
e( 1 - 1) = -15.69310 eV 1 --> A_1 D_1 S_1
e( 2 - 2) = -10.61941 eV 1 --> A_1 D_1 S_1
e( 3 - 3) = -5.37094 eV 1 --> B_1 D_3 S_3
e( 4 - 4) = -5.11117 eV 1 --> A_1 D_1 S_1
e( 5 - 5) = -4.42075 eV 1 --> B_2 D_4 S_4
e( 6 - 6) = -1.88643 eV 1 --> B_1 D_3 S_3
e( 7 - 7) = 0.32241 eV 1 --> B_2 D_4 S_4
e( 8 - 8) = 0.66309 eV 1 --> A_1 D_1 S_1
e( 9 - 9) = 0.92347 eV 1 --> A_1 D_1 S_1
**************************************************************************
**************************************************************************
xk=( 0.22500, 0.00000, 0.00000 )
Band symmetry, C_2v (mm2) point group:
e( 1 - 1) = -15.65506 eV 1 --> A_1 D_1 S_1
e( 2 - 2) = -10.77200 eV 1 --> A_1 D_1 S_1
e( 3 - 3) = -5.30972 eV 1 --> B_1 D_3 S_3
e( 4 - 4) = -4.90144 eV 1 --> A_1 D_1 S_1
e( 5 - 5) = -4.35805 eV 1 --> B_2 D_4 S_4
e( 6 - 6) = -2.02263 eV 1 --> B_1 D_3 S_3
e( 7 - 7) = 0.11920 eV 1 --> B_2 D_4 S_4
e( 8 - 8) = 0.49063 eV 1 --> A_1 D_1 S_1
e( 9 - 9) = 0.94719 eV 1 --> A_1 D_1 S_1
**************************************************************************
**************************************************************************
xk=( 0.25000, 0.00000, 0.00000 )
Band symmetry, C_2v (mm2) point group:
e( 1 - 1) = -15.61467 eV 1 --> A_1 D_1 S_1
e( 2 - 2) = -10.92264 eV 1 --> A_1 D_1 S_1
e( 3 - 3) = -5.24256 eV 1 --> B_1 D_3 S_3
e( 4 - 4) = -4.68510 eV 1 --> A_1 D_1 S_1
e( 5 - 5) = -4.28984 eV 1 --> B_2 D_4 S_4
e( 6 - 6) = -2.16449 eV 1 --> B_1 D_3 S_3
e( 7 - 7) = -0.08415 eV 1 --> B_2 D_4 S_4
e( 8 - 8) = 0.26877 eV 1 --> A_1 D_1 S_1
e( 9 - 9) = 1.02356 eV 1 --> A_1 D_1 S_1
**************************************************************************
**************************************************************************
xk=( 0.27500, 0.00000, 0.00000 )
Band symmetry, C_2v (mm2) point group:
e( 1 - 1) = -15.57274 eV 1 --> A_1 D_1 S_1
e( 2 - 2) = -11.06858 eV 1 --> A_1 D_1 S_1
e( 3 - 3) = -5.17006 eV 1 --> B_1 D_3 S_3
e( 4 - 4) = -4.46418 eV 1 --> A_1 D_1 S_1
e( 5 - 5) = -4.21699 eV 1 --> B_2 D_4 S_4
e( 6 - 6) = -2.30962 eV 1 --> B_1 D_3 S_3
e( 7 - 7) = -0.28437 eV 1 --> B_2 D_4 S_4
e( 8 - 8) = 0.03354 eV 1 --> A_1 D_1 S_1
e( 9 - 9) = 1.11902 eV 1 --> A_1 D_1 S_1
**************************************************************************
**************************************************************************
xk=( 0.30000, 0.00000, 0.00000 )
Band symmetry, C_2v (mm2) point group:
e( 1 - 1) = -15.53022 eV 1 --> A_1 D_1 S_1
e( 2 - 2) = -11.20733 eV 1 --> A_1 D_1 S_1
e( 3 - 3) = -5.09301 eV 1 --> B_1 D_3 S_3
e( 4 - 4) = -4.24033 eV 1 --> A_1 D_1 S_1
e( 5 - 5) = -4.14064 eV 1 --> B_2 D_4 S_4
e( 6 - 6) = -2.45563 eV 1 --> B_1 D_3 S_3
e( 7 - 7) = -0.47845 eV 1 --> B_2 D_4 S_4
e( 8 - 8) = -0.20671 eV 1 --> A_1 D_1 S_1
e( 9 - 9) = 1.22725 eV 1 --> A_1 D_1 S_1
**************************************************************************
**************************************************************************
xk=( 0.32500, 0.00000, 0.00000 )
Band symmetry, C_2v (mm2) point group:
e( 1 - 1) = -15.48817 eV 1 --> A_1 D_1 S_1
e( 2 - 2) = -11.33660 eV 1 --> A_1 D_1 S_1
e( 3 - 3) = -5.01251 eV 1 --> B_1 D_3 S_3
e( 4 - 4) = -4.06226 eV 1 --> B_2 D_4 S_4
e( 5 - 5) = -4.01504 eV 1 --> A_1 D_1 S_1
e( 6 - 6) = -2.60003 eV 1 --> B_1 D_3 S_3
e( 7 - 7) = -0.66343 eV 1 --> B_2 D_4 S_4
e( 8 - 8) = -0.44838 eV 1 --> A_1 D_1 S_1
e( 9 - 9) = 1.34650 eV 1 --> A_1 D_1 S_1
**************************************************************************
**************************************************************************
xk=( 0.35000, 0.00000, 0.00000 )
Band symmetry, C_2v (mm2) point group:
e( 1 - 1) = -15.44781 eV 1 --> A_1 D_1 S_1
e( 2 - 2) = -11.45421 eV 1 --> A_1 D_1 S_1
e( 3 - 3) = -4.93009 eV 1 --> B_1 D_3 S_3
e( 4 - 4) = -3.98376 eV 1 --> B_2 D_4 S_4
e( 5 - 5) = -3.78981 eV 1 --> A_1 D_1 S_1
e( 6 - 6) = -2.74011 eV 1 --> B_1 D_3 S_3
e( 7 - 7) = -0.83622 eV 1 --> B_2 D_4 S_4
e( 8 - 8) = -0.68899 eV 1 --> A_1 D_1 S_1
e( 9 - 9) = 1.47606 eV 1 --> A_1 D_1 S_1
**************************************************************************
**************************************************************************
xk=( 0.37500, 0.00000, 0.00000 )
Band symmetry, C_2v (mm2) point group:
e( 1 - 1) = -15.41043 eV 1 --> A_1 D_1 S_1
e( 2 - 2) = -11.55809 eV 1 --> A_1 D_1 S_1
e( 3 - 3) = -4.84789 eV 1 --> B_1 D_3 S_3
e( 4 - 4) = -3.90761 eV 1 --> B_2 D_4 S_4
e( 5 - 5) = -3.56644 eV 1 --> A_1 D_1 S_1
e( 6 - 6) = -2.87271 eV 1 --> B_1 D_3 S_3
e( 7 - 7) = -0.99346 eV 1 --> B_2 D_4 S_4
e( 8 - 8) = -0.92615 eV 1 --> A_1 D_1 S_1
e( 9 - 9) = 1.61561 eV 1 --> A_1 D_1 S_1
**************************************************************************
**************************************************************************
xk=( 0.40000, 0.00000, 0.00000 )
Band symmetry, C_2v (mm2) point group:
e( 1 - 1) = -15.37736 eV 1 --> A_1 D_1 S_1
e( 2 - 2) = -11.64631 eV 1 --> A_1 D_1 S_1
e( 3 - 3) = -4.76894 eV 1 --> B_1 D_3 S_3
e( 4 - 4) = -3.83692 eV 1 --> B_2 D_4 S_4
e( 5 - 5) = -3.34769 eV 1 --> A_1 D_1 S_1
e( 6 - 6) = -2.99397 eV 1 --> B_1 D_3 S_3
e( 7 - 7) = -1.15668 eV 1 --> A_1 D_1 S_1
e( 8 - 8) = -1.13135 eV 1 --> B_2 D_4 S_4
e( 9 - 9) = 1.76493 eV 1 --> A_1 D_1 S_1
**************************************************************************
**************************************************************************
xk=( 0.42500, 0.00000, 0.00000 )
Band symmetry, C_2v (mm2) point group:
e( 1 - 1) = -15.34993 eV 1 --> A_1 D_1 S_1
e( 2 - 2) = -11.71708 eV 1 --> A_1 D_1 S_1
e( 3 - 3) = -4.69745 eV 1 --> B_1 D_3 S_3
e( 4 - 4) = -3.77539 eV 1 --> B_2 D_4 S_4
e( 5 - 5) = -3.13854 eV 1 --> A_1 D_1 S_1
e( 6 - 6) = -3.09903 eV 1 --> B_1 D_3 S_3
e( 7 - 7) = -1.37528 eV 1 --> A_1 D_1 S_1
e( 8 - 8) = -1.24564 eV 1 --> B_2 D_4 S_4
e( 9 - 9) = 1.92389 eV 1 --> A_1 D_1 S_1
**************************************************************************
**************************************************************************
xk=( 0.45000, 0.00000, 0.00000 )
Band symmetry, C_2v (mm2) point group:
e( 1 - 1) = -15.32934 eV 1 --> A_1 D_1 S_1
e( 2 - 2) = -11.76885 eV 1 --> A_1 D_1 S_1
e( 3 - 3) = -4.63901 eV 1 --> B_1 D_3 S_3
e( 4 - 4) = -3.72715 eV 1 --> B_2 D_4 S_4
e( 5 - 5) = -3.18180 eV 1 --> B_1 D_3 S_3
e( 6 - 6) = -2.94955 eV 1 --> A_1 D_1 S_1
e( 7 - 7) = -1.57120 eV 1 --> A_1 D_1 S_1
e( 8 - 8) = -1.33183 eV 1 --> B_2 D_4 S_4
e( 9 - 9) = 2.09234 eV 1 --> A_1 D_1 S_1
**************************************************************************
**************************************************************************
xk=( 0.47500, 0.00000, 0.00000 )
Band symmetry, C_2v (mm2) point group:
e( 1 - 1) = -15.31656 eV 1 --> A_1 D_1 S_1
e( 2 - 2) = -11.80044 eV 1 --> A_1 D_1 S_1
e( 3 - 3) = -4.60008 eV 1 --> B_1 D_3 S_3
e( 4 - 4) = -3.69619 eV 1 --> B_2 D_4 S_4
e( 5 - 5) = -3.23547 eV 1 --> B_1 D_3 S_3
e( 6 - 6) = -2.80424 eV 1 --> A_1 D_1 S_1
e( 7 - 7) = -1.72072 eV 1 --> A_1 D_1 S_1
e( 8 - 8) = -1.38566 eV 1 --> B_2 D_4 S_4
e( 9 - 9) = 2.27009 eV 1 --> A_1 D_1 S_1
**************************************************************************
**************************************************************************
xk=( 0.50000, 0.00000, 0.00000 )
point group D_2h (mmm)
there are 8 classes
the character table:
E C2 C2' C2'' i s_v s_v' s_v''
A_g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00
B_1g 1.00 1.00 -1.00 -1.00 1.00 1.00 -1.00 -1.00
B_2g 1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 -1.00
B_3g 1.00 -1.00 -1.00 1.00 1.00 -1.00 -1.00 1.00
A_u 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00
B_1u 1.00 1.00 -1.00 -1.00 -1.00 -1.00 1.00 1.00
B_2u 1.00 -1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00
B_3u 1.00 -1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00
the symmetry operations in each class and the name of the first element:
E 1
C2 2
C2' 4
C2'' 3
i 5
s_v 6
s_v' 8
s_v'' 7
Band symmetry, D_2h (mmm) point group:
e( 1 - 1) = -15.31223 eV 1 --> B_2u
e( 2 - 2) = -11.81105 eV 1 --> A_g
e( 3 - 3) = -4.58632 eV 1 --> B_3g
e( 4 - 4) = -3.68550 eV 1 --> B_1g
e( 5 - 5) = -3.25416 eV 1 --> B_1u
e( 6 - 6) = -2.74591 eV 1 --> A_g
e( 7 - 7) = -1.78047 eV 1 --> B_2u
e( 8 - 8) = -1.40399 eV 1 --> B_3u
e( 9 - 9) = 2.46386 eV 1 --> ?
**************************************************************************
**************************************************************************
xk=( 0.50000, 0.02859, 0.00000 )
point group C_2v (mm2)
there are 4 classes
the character table:
E C2 s_v s_v'
A_1 1.00 1.00 1.00 1.00
A_2 1.00 1.00 -1.00 -1.00
B_1 1.00 -1.00 1.00 -1.00
B_2 1.00 -1.00 -1.00 1.00
the symmetry operations in each class and the name of the first element:
E 1
C2 2
s_v 3
s_v' 4
Band symmetry, C_2v (mm2) point group:
e( 1 - 1) = -15.30975 eV 1 --> B_1 D_3 S_3
e( 2 - 2) = -11.80609 eV 1 --> A_1 D_1 S_1
e( 3 - 3) = -4.58336 eV 1 --> A_2 D_2 S_2
e( 4 - 4) = -3.75179 eV 1 --> B_1 D_3 S_3
e( 5 - 5) = -3.24980 eV 1 --> B_2 D_4 S_4
e( 6 - 6) = -2.83768 eV 1 --> A_1 D_1 S_1
e( 7 - 7) = -1.70883 eV 1 --> B_1 D_3 S_3
e( 8 - 8) = -1.31598 eV 1 --> A_1 D_1 S_1
e( 9 - 9) = 2.45736 eV 1 --> ?
**************************************************************************
**************************************************************************
xk=( 0.50000, 0.05718, 0.00000 )
Band symmetry, C_2v (mm2) point group:
e( 1 - 1) = -15.30234 eV 1 --> B_1 D_3 S_3
e( 2 - 2) = -11.79122 eV 1 --> A_1 D_1 S_1
e( 3 - 3) = -4.57454 eV 1 --> A_2 D_2 S_2
e( 4 - 4) = -3.92623 eV 1 --> B_1 D_3 S_3
e( 5 - 5) = -3.23678 eV 1 --> B_2 D_4 S_4
e( 6 - 6) = -3.06318 eV 1 --> A_1 D_1 S_1
e( 7 - 7) = -1.51845 eV 1 --> B_1 D_3 S_3
e( 8 - 8) = -1.10190 eV 1 --> A_1 D_1 S_1
e( 9 - 9) = 2.48931 eV 1 --> ?
**************************************************************************
**************************************************************************
xk=( 0.50000, 0.08577, 0.00000 )
Band symmetry, C_2v (mm2) point group:
e( 1 - 1) = -15.29014 eV 1 --> B_1 D_3 S_3
e( 2 - 2) = -11.76654 eV 1 --> A_1 D_1 S_1
e( 3 - 3) = -4.55997 eV 1 --> A_2 D_2 S_2
e( 4 - 4) = -4.16450 eV 1 --> B_1 D_3 S_3
e( 5 - 5) = -3.35266 eV 1 --> A_1 D_1 S_1
e( 6 - 6) = -3.21521 eV 1 --> B_2 D_4 S_4
e( 7 - 7) = -1.25400 eV 1 --> B_1 D_3 S_3
e( 8 - 8) = -0.83188 eV 1 --> A_1 D_1 S_1
e( 9 - 9) = 2.51244 eV 1 --> ?
**************************************************************************
**************************************************************************
xk=( 0.50000, 0.11436, 0.00000 )
Band symmetry, C_2v (mm2) point group:
e( 1 - 1) = -15.27334 eV 1 --> B_1 D_3 S_3
e( 2 - 2) = -11.73220 eV 1 --> A_1 D_1 S_1
e( 3 - 3) = -4.53989 eV 1 --> A_2 D_2 S_2
e( 4 - 4) = -4.43383 eV 1 --> B_1 D_3 S_3
e( 5 - 5) = -3.66949 eV 1 --> A_1 D_1 S_1
e( 6 - 6) = -3.18531 eV 1 --> B_2 D_4 S_4
e( 7 - 7) = -0.94880 eV 1 --> B_1 D_3 S_3
e( 8 - 8) = -0.54307 eV 1 --> A_1 D_1 S_1
e( 9 - 9) = 2.56558 eV 1 --> ?
**************************************************************************
**************************************************************************
xk=( 0.50000, 0.14295, 0.00000 )
Band symmetry, C_2v (mm2) point group:
e( 1 - 1) = -15.25225 eV 1 --> B_1 D_3 S_3
e( 2 - 2) = -11.68842 eV 1 --> A_1 D_1 S_1
e( 3 - 3) = -4.71537 eV 1 --> B_1 D_3 S_3
e( 4 - 4) = -4.51460 eV 1 --> A_2 D_2 S_2
e( 5 - 5) = -3.99709 eV 1 --> A_1 D_1 S_1
e( 6 - 6) = -3.14739 eV 1 --> B_2 D_4 S_4
e( 7 - 7) = -0.62245 eV 1 --> B_1 D_3 S_3
e( 8 - 8) = -0.25259 eV 1 --> A_1 D_1 S_1
e( 9 - 9) = 2.62275 eV 1 --> ?
**************************************************************************
**************************************************************************
xk=( 0.50000, 0.17154, 0.00000 )
Band symmetry, C_2v (mm2) point group:
e( 1 - 1) = -15.22723 eV 1 --> B_1 D_3 S_3
e( 2 - 2) = -11.63551 eV 1 --> A_1 D_1 S_1
e( 3 - 3) = -4.99850 eV 1 --> B_1 D_3 S_3
e( 4 - 4) = -4.48453 eV 1 --> A_2 D_2 S_2
e( 5 - 5) = -4.32711 eV 1 --> A_1 D_1 S_1
e( 6 - 6) = -3.10185 eV 1 --> B_2 D_4 S_4
e( 7 - 7) = -0.28650 eV 1 --> B_1 D_3 S_3
e( 8 - 8) = 0.03076 eV 1 --> A_1 D_1 S_1
e( 9 - 9) = 2.69252 eV 1 --> B_1 D_3 S_3
**************************************************************************
**************************************************************************
xk=( 0.50000, 0.20013, 0.00000 )
Band symmetry, C_2v (mm2) point group:
e( 1 - 1) = -15.19876 eV 1 --> B_1 D_3 S_3
e( 2 - 2) = -11.57388 eV 1 --> A_1 D_1 S_1
e( 3 - 3) = -5.27681 eV 1 --> B_1 D_3 S_3
e( 4 - 4) = -4.65463 eV 1 --> A_1 D_1 S_1
e( 5 - 5) = -4.45018 eV 1 --> A_2 D_2 S_2
e( 6 - 6) = -3.04924 eV 1 --> B_2 D_4 S_4
e( 7 - 7) = 0.05158 eV 1 --> B_1 D_3 S_3
e( 8 - 8) = 0.30187 eV 1 --> A_1 D_1 S_1
e( 9 - 9) = 2.77483 eV 1 --> B_1 D_3 S_3
**************************************************************************
**************************************************************************
xk=( 0.50000, 0.22872, 0.00000 )
Band symmetry, C_2v (mm2) point group:
e( 1 - 1) = -15.16739 eV 1 --> B_1 D_3 S_3
e( 2 - 2) = -11.50406 eV 1 --> A_1 D_1 S_1
e( 3 - 3) = -5.54606 eV 1 --> B_1 D_3 S_3
e( 4 - 4) = -4.97627 eV 1 --> A_1 D_1 S_1
e( 5 - 5) = -4.41218 eV 1 --> A_2 D_2 S_2
e( 6 - 6) = -2.99024 eV 1 --> B_2 D_4 S_4
e( 7 - 7) = 0.38642 eV 1 --> B_1 D_3 S_3
e( 8 - 8) = 0.55764 eV 1 --> A_1 D_1 S_1
e( 9 - 9) = 2.86959 eV 1 --> B_1 D_3 S_3
**************************************************************************
**************************************************************************
xk=( 0.50000, 0.25731, 0.00000 )
Band symmetry, C_2v (mm2) point group:
e( 1 - 1) = -15.13376 eV 1 --> B_1 D_3 S_3
e( 2 - 2) = -11.42675 eV 1 --> A_1 D_1 S_1
e( 3 - 3) = -5.80319 eV 1 --> B_1 D_3 S_3
e( 4 - 4) = -5.28939 eV 1 --> A_1 D_1 S_1
e( 5 - 5) = -4.37126 eV 1 --> A_2 D_2 S_2
e( 6 - 6) = -2.92569 eV 1 --> B_2 D_4 S_4
e( 7 - 7) = 0.71377 eV 1 --> B_1 D_3 S_3
e( 8 - 8) = 0.79615 eV 1 --> A_1 D_1 S_1
e( 9 - 9) = 2.97666 eV 1 --> ?
**************************************************************************
**************************************************************************
xk=( 0.50000, 0.28590, 0.00000 )
Band symmetry, C_2v (mm2) point group:
e( 1 - 1) = -15.09861 eV 1 --> B_1 D_3 S_3
e( 2 - 2) = -11.34282 eV 1 --> A_1 D_1 S_1
e( 3 - 3) = -6.04577 eV 1 --> B_1 D_3 S_3
e( 4 - 4) = -5.59171 eV 1 --> A_1 D_1 S_1
e( 5 - 5) = -4.32826 eV 1 --> A_2 D_2 S_2
e( 6 - 6) = -2.85662 eV 1 --> B_2 D_4 S_4
e( 7 - 7) = 1.01635 eV 1 --> A_1 D_1 S_1
e( 8 - 8) = 1.03002 eV 1 --> B_1 D_3 S_3
e( 9 - 9) = 3.09585 eV 1 --> B_1 D_3 S_3
**************************************************************************
**************************************************************************
xk=( 0.50000, 0.31449, 0.00000 )
Band symmetry, C_2v (mm2) point group:
e( 1 - 1) = -15.06273 eV 1 --> B_1 D_3 S_3
e( 2 - 2) = -11.25344 eV 1 --> A_1 D_1 S_1
e( 3 - 3) = -6.27177 eV 1 --> B_1 D_3 S_3
e( 4 - 4) = -5.88100 eV 1 --> A_1 D_1 S_1
e( 5 - 5) = -4.28413 eV 1 --> A_2 D_2 S_2
e( 6 - 6) = -2.78430 eV 1 --> B_2 D_4 S_4
e( 7 - 7) = 1.21773 eV 1 --> A_1 D_1 S_1
e( 8 - 8) = 1.33194 eV 1 --> B_1 D_3 S_3
e( 9 - 9) = 3.14983 eV 1 --> A_2 D_2 S_2
**************************************************************************
**************************************************************************
xk=( 0.50000, 0.34308, 0.00000 )
Band symmetry, C_2v (mm2) point group:
e( 1 - 1) = -15.02701 eV 1 --> B_1 D_3 S_3
e( 2 - 2) = -11.16008 eV 1 --> A_1 D_1 S_1
e( 3 - 3) = -6.47940 eV 1 --> B_1 D_3 S_3
e( 4 - 4) = -6.15495 eV 1 --> A_1 D_1 S_1
e( 5 - 5) = -4.23993 eV 1 --> A_2 D_2 S_2
e( 6 - 6) = -2.71024 eV 1 --> B_2 D_4 S_4
e( 7 - 7) = 1.40008 eV 1 --> A_1 D_1 S_1
e( 8 - 8) = 1.61652 eV 1 --> B_1 D_3 S_3
e( 9 - 9) = 3.05824 eV 1 --> A_2 D_2 S_2
**************************************************************************
**************************************************************************
xk=( 0.50000, 0.37167, 0.00000 )
Band symmetry, C_2v (mm2) point group:
e( 1 - 1) = -14.99236 eV 1 --> B_1 D_3 S_3
e( 2 - 2) = -11.06463 eV 1 --> A_1 D_1 S_1
e( 3 - 3) = -6.66703 eV 1 --> B_1 D_3 S_3
e( 4 - 4) = -6.41100 eV 1 --> A_1 D_1 S_1
e( 5 - 5) = -4.19681 eV 1 --> A_2 D_2 S_2
e( 6 - 6) = -2.63624 eV 1 --> B_2 D_4 S_4
e( 7 - 7) = 1.56324 eV 1 --> A_1 D_1 S_1
e( 8 - 8) = 1.88079 eV 1 --> B_1 D_3 S_3
e( 9 - 9) = 2.95115 eV 1 --> A_2 D_2 S_2
**************************************************************************
**************************************************************************
xk=( 0.50000, 0.40026, 0.00000 )
Band symmetry, C_2v (mm2) point group:
e( 1 - 1) = -14.95976 eV 1 --> B_1 D_3 S_3
e( 2 - 2) = -10.96954 eV 1 --> A_1 D_1 S_1
e( 3 - 3) = -6.83314 eV 1 --> B_1 D_3 S_3
e( 4 - 4) = -6.64620 eV 1 --> A_1 D_1 S_1
e( 5 - 5) = -4.15597 eV 1 --> A_2 D_2 S_2
e( 6 - 6) = -2.56440 eV 1 --> B_2 D_4 S_4
e( 7 - 7) = 1.70696 eV 1 --> A_1 D_1 S_1
e( 8 - 8) = 2.12167 eV 1 --> B_1 D_3 S_3
e( 9 - 9) = 2.83986 eV 1 --> A_2 D_2 S_2
**************************************************************************
**************************************************************************
xk=( 0.50000, 0.42885, 0.00000 )
Band symmetry, C_2v (mm2) point group:
e( 1 - 1) = -14.93013 eV 1 --> B_1 D_3 S_3
e( 2 - 2) = -10.87786 eV 1 --> A_1 D_1 S_1
e( 3 - 3) = -6.97637 eV 1 --> B_1 D_3 S_3
e( 4 - 4) = -6.85707 eV 1 --> A_1 D_1 S_1
e( 5 - 5) = -4.11866 eV 1 --> A_2 D_2 S_2
e( 6 - 6) = -2.49707 eV 1 --> B_2 D_4 S_4
e( 7 - 7) = 1.83076 eV 1 --> A_1 D_1 S_1
e( 8 - 8) = 2.33581 eV 1 --> B_1 D_3 S_3
e( 9 - 9) = 2.70550 eV 1 --> B_2 D_4 S_4
**************************************************************************
**************************************************************************
xk=( 0.50000, 0.45744, 0.00000 )
Band symmetry, C_2v (mm2) point group:
e( 1 - 1) = -14.90441 eV 1 --> B_1 D_3 S_3
e( 2 - 2) = -10.79332 eV 1 --> A_1 D_1 S_1
e( 3 - 3) = -7.09545 eV 1 --> B_1 D_3 S_3
e( 4 - 4) = -7.03953 eV 1 --> A_1 D_1 S_1
e( 5 - 5) = -4.08609 eV 1 --> A_2 D_2 S_2
e( 6 - 6) = -2.43683 eV 1 --> B_2 D_4 S_4
e( 7 - 7) = 1.93393 eV 1 --> A_1 D_1 S_1
e( 8 - 8) = 2.51946 eV 1 --> B_1 D_3 S_3
e( 9 - 9) = 2.55958 eV 1 --> B_2 D_4 S_4
**************************************************************************
**************************************************************************
xk=( 0.50000, 0.48603, 0.00000 )
Band symmetry, C_2v (mm2) point group:
e( 1 - 1) = -14.88343 eV 1 --> B_1 D_3 S_3
e( 2 - 2) = -10.72029 eV 1 --> A_1 D_1 S_1
e( 3 - 3) = -7.18930 eV 1 --> B_1 D_3 S_3
e( 4 - 4) = -7.18898 eV 1 --> A_1 D_1 S_1
e( 5 - 5) = -4.05939 eV 1 --> A_2 D_2 S_2
e( 6 - 6) = -2.38633 eV 1 --> B_2 D_4 S_4
e( 7 - 7) = 2.01557 eV 1 --> A_1 D_1 S_1
e( 8 - 8) = 2.44028 eV 1 --> B_2 D_4 S_4
e( 9 - 9) = 2.66853 eV 1 --> B_1 D_3 S_3
**************************************************************************
**************************************************************************
xk=( 0.50000, 0.51462, 0.00000 )
Band symmetry, C_2v (mm2) point group:
e( 1 - 1) = -14.86789 eV 1 --> B_1 D_3 S_3
e( 2 - 2) = -10.66345 eV 1 --> A_1 D_1 S_1
e( 3 - 3) = -7.30053 eV 1 --> A_1 D_1 S_1
e( 4 - 4) = -7.25701 eV 1 --> B_1 D_3 S_3
e( 5 - 5) = -4.03954 eV 1 --> A_2 D_2 S_2
e( 6 - 6) = -2.34807 eV 1 --> B_2 D_4 S_4
e( 7 - 7) = 2.07475 eV 1 --> A_1 D_1 S_1
e( 8 - 8) = 2.35191 eV 1 --> B_2 D_4 S_4
e( 9 - 9) = 2.50302 eV 1 --> A_2 D_2 S_2
**************************************************************************
**************************************************************************
xk=( 0.50000, 0.54321, 0.00000 )
Band symmetry, C_2v (mm2) point group:
e( 1 - 1) = -14.85834 eV 1 --> B_1 D_3 S_3
e( 2 - 2) = -10.62719 eV 1 --> A_1 D_1 S_1
e( 3 - 3) = -7.36967 eV 1 --> A_1 D_1 S_1
e( 4 - 4) = -7.29792 eV 1 --> B_1 D_3 S_3
e( 5 - 5) = -4.02731 eV 1 --> A_2 D_2 S_2
e( 6 - 6) = -2.32417 eV 1 --> B_2 D_4 S_4
e( 7 - 7) = 2.11065 eV 1 --> A_1 D_1 S_1
e( 8 - 8) = 2.29759 eV 1 --> B_2 D_4 S_4
e( 9 - 9) = 2.46739 eV 1 --> A_2 D_2 S_2
**************************************************************************
**************************************************************************
xk=( 0.50000, 0.57180, 0.00000 )
point group D_2h (mmm)
there are 8 classes
the character table:
E C2 C2' C2'' i s_v s_v' s_v''
A_g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00
B_1g 1.00 1.00 -1.00 -1.00 1.00 1.00 -1.00 -1.00
B_2g 1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 -1.00
B_3g 1.00 -1.00 -1.00 1.00 1.00 -1.00 -1.00 1.00
A_u 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00
B_1u 1.00 1.00 -1.00 -1.00 -1.00 -1.00 1.00 1.00
B_2u 1.00 -1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00
B_3u 1.00 -1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00
the symmetry operations in each class and the name of the first element:
E 1
C2 2
C2' 4
C2'' 3
i 5
s_v 6
s_v' 8
s_v'' 7
Band symmetry, D_2h (mmm) point group:
e( 1 - 1) = -14.85512 eV 1 --> B_1g
e( 2 - 2) = -10.61471 eV 1 --> A_g
e( 3 - 3) = -7.39312 eV 1 --> B_3u
e( 4 - 4) = -7.31160 eV 1 --> B_2u
e( 5 - 5) = -4.02317 eV 1 --> A_u
e( 6 - 6) = -2.31603 eV 1 --> B_1u
e( 7 - 7) = 2.12268 eV 1 --> B_3u
e( 8 - 8) = 2.27926 eV 1 --> B_2g
e( 9 - 9) = 2.45537 eV 1 --> B_3g
**************************************************************************
**************************************************************************
xk=( 0.47500, 0.54321, 0.00000 )
point group C_s (m)
there are 2 classes
the character table:
E s
A' 1.00 1.00
A'' 1.00 -1.00
the symmetry operations in each class and the name of the first element:
E 1
s 2
Band symmetry, C_s (m) point group:
e( 1 - 1) = -14.85991 eV 1 --> A'
e( 2 - 2) = -10.63344 eV 1 --> A'
e( 3 - 3) = -7.36577 eV 1 --> A'
e( 4 - 4) = -7.27694 eV 1 --> A'
e( 5 - 5) = -4.02944 eV 1 --> A''
e( 6 - 6) = -2.32771 eV 1 --> A''
e( 7 - 7) = 2.07278 eV 1 --> A'
e( 8 - 8) = 2.30512 eV 1 --> A''
e( 9 - 9) = 2.48020 eV 1 --> A''
**************************************************************************
**************************************************************************
xk=( 0.45000, 0.51462, 0.00000 )
Band symmetry, C_s (m) point group:
e( 1 - 1) = -14.87439 eV 1 --> A'
e( 2 - 2) = -10.68444 eV 1 --> A'
e( 3 - 3) = -7.32187 eV 1 --> A'
e( 4 - 4) = -7.14011 eV 1 --> A'
e( 5 - 5) = -4.04919 eV 1 --> A''
e( 6 - 6) = -2.35905 eV 1 --> A''
e( 7 - 7) = 1.90792 eV 1 --> A'
e( 8 - 8) = 2.36856 eV 1 --> A''
e( 9 - 9) = 2.56390 eV 1 --> A''
**************************************************************************
**************************************************************************
xk=( 0.42500, 0.48603, 0.00000 )
Band symmetry, C_s (m) point group:
e( 1 - 1) = -14.89883 eV 1 --> A'
e( 2 - 2) = -10.75495 eV 1 --> A'
e( 3 - 3) = -7.27193 eV 1 --> A'
e( 4 - 4) = -6.90382 eV 1 --> A'
e( 5 - 5) = -4.08492 eV 1 --> A''
e( 6 - 6) = -2.40028 eV 1 --> A''
e( 7 - 7) = 1.60986 eV 1 --> A'
e( 8 - 8) = 2.44664 eV 1 --> A''
e( 9 - 9) = 2.57246 eV 1 --> A'
**************************************************************************
**************************************************************************
xk=( 0.40000, 0.45744, 0.00000 )
Band symmetry, C_s (m) point group:
e( 1 - 1) = -14.93351 eV 1 --> A'
e( 2 - 2) = -10.83014 eV 1 --> A'
e( 3 - 3) = -7.20782 eV 1 --> A'
e( 4 - 4) = -6.59203 eV 1 --> A'
e( 5 - 5) = -4.13971 eV 1 --> A''
e( 6 - 6) = -2.43876 eV 1 --> A''
e( 7 - 7) = 1.19976 eV 1 --> A'
e( 8 - 8) = 2.46421 eV 1 --> A'
e( 9 - 9) = 2.53626 eV 1 --> A''
**************************************************************************
**************************************************************************
xk=( 0.37500, 0.42885, 0.00000 )
Band symmetry, C_s (m) point group:
e( 1 - 1) = -14.97854 eV 1 --> A'
e( 2 - 2) = -10.89706 eV 1 --> A'
e( 3 - 3) = -7.12797 eV 1 --> A'
e( 4 - 4) = -6.22119 eV 1 --> A'
e( 5 - 5) = -4.21571 eV 1 --> A''
e( 6 - 6) = -2.46273 eV 1 --> A''
e( 7 - 7) = 0.72012 eV 1 --> A'
e( 8 - 8) = 2.36761 eV 1 --> A'
e( 9 - 9) = 2.64229 eV 1 --> A''
**************************************************************************
**************************************************************************
xk=( 0.35000, 0.40026, 0.00000 )
Band symmetry, C_s (m) point group:
e( 1 - 1) = -15.03361 eV 1 --> A'
e( 2 - 2) = -10.94617 eV 1 --> A'
e( 3 - 3) = -7.03272 eV 1 --> A'
e( 4 - 4) = -5.80394 eV 1 --> A'
e( 5 - 5) = -4.31270 eV 1 --> A''
e( 6 - 6) = -2.46407 eV 1 --> A''
e( 7 - 7) = 0.20564 eV 1 --> A'
e( 8 - 8) = 2.27529 eV 1 --> A'
e( 9 - 9) = 2.72474 eV 1 --> A'
**************************************************************************
**************************************************************************
xk=( 0.32500, 0.37167, 0.00000 )
Band symmetry, C_s (m) point group:
e( 1 - 1) = -15.09789 eV 1 --> A'
e( 2 - 2) = -10.97130 eV 1 --> A'
e( 3 - 3) = -6.92307 eV 1 --> A'
e( 4 - 4) = -5.35122 eV 1 --> A'
e( 5 - 5) = -4.42763 eV 1 --> A''
e( 6 - 6) = -2.43926 eV 1 --> A''
e( 7 - 7) = -0.31931 eV 1 --> A'
e( 8 - 8) = 2.18413 eV 1 --> A'
e( 9 - 9) = 2.42124 eV 1 --> A'
**************************************************************************
**************************************************************************
xk=( 0.30000, 0.34308, 0.00000 )
Band symmetry, C_s (m) point group:
e( 1 - 1) = -15.16991 eV 1 --> A'
e( 2 - 2) = -10.96917 eV 1 --> A'
e( 3 - 3) = -6.80059 eV 1 --> A'
e( 4 - 4) = -4.87459 eV 1 --> A'
e( 5 - 5) = -4.55539 eV 1 --> A''
e( 6 - 6) = -2.38867 eV 1 --> A''
e( 7 - 7) = -0.83515 eV 1 --> A'
e( 8 - 8) = 2.08930 eV 1 --> A'
e( 9 - 9) = 2.14511 eV 1 --> A'
**************************************************************************
**************************************************************************
xk=( 0.27500, 0.31449, 0.00000 )
Band symmetry, C_s (m) point group:
e( 1 - 1) = -15.24770 eV 1 --> A'
e( 2 - 2) = -10.93876 eV 1 --> A'
e( 3 - 3) = -6.66743 eV 1 --> A'
e( 4 - 4) = -4.69014 eV 1 --> A''
e( 5 - 5) = -4.39119 eV 1 --> A'
e( 6 - 6) = -2.31497 eV 1 --> A''
e( 7 - 7) = -1.31965 eV 1 --> A'
e( 8 - 8) = 1.87536 eV 1 --> A'
e( 9 - 9) = 2.01325 eV 1 --> A'
**************************************************************************
**************************************************************************
xk=( 0.25000, 0.28590, 0.00000 )
Band symmetry, C_s (m) point group:
e( 1 - 1) = -15.32888 eV 1 --> A'
e( 2 - 2) = -10.88077 eV 1 --> A'
e( 3 - 3) = -6.52654 eV 1 --> A'
e( 4 - 4) = -4.82638 eV 1 --> A''
e( 5 - 5) = -3.93771 eV 1 --> A'
e( 6 - 6) = -2.22195 eV 1 --> A''
e( 7 - 7) = -1.73247 eV 1 --> A'
e( 8 - 8) = 1.63974 eV 1 --> A'
e( 9 - 9) = 1.92999 eV 1 --> A'
**************************************************************************
**************************************************************************
xk=( 0.22500, 0.25731, 0.00000 )
Band symmetry, C_s (m) point group:
e( 1 - 1) = -15.41091 eV 1 --> A'
e( 2 - 2) = -10.79722 eV 1 --> A'
e( 3 - 3) = -6.38199 eV 1 --> A'
e( 4 - 4) = -4.95944 eV 1 --> A''
e( 5 - 5) = -3.61166 eV 1 --> A'
e( 6 - 6) = -2.11378 eV 1 --> A''
e( 7 - 7) = -1.97312 eV 1 --> A'
e( 8 - 8) = 1.42576 eV 1 --> A'
e( 9 - 9) = 1.85395 eV 1 --> A'
**************************************************************************
**************************************************************************
xk=( 0.20000, 0.22872, 0.00000 )
Band symmetry, C_s (m) point group:
e( 1 - 1) = -15.49128 eV 1 --> A'
e( 2 - 2) = -10.69121 eV 1 --> A'
e( 3 - 3) = -6.23958 eV 1 --> A'
e( 4 - 4) = -5.08557 eV 1 --> A''
e( 5 - 5) = -3.57392 eV 1 --> A'
e( 6 - 6) = -1.99486 eV 1 --> A''
e( 7 - 7) = -1.87766 eV 1 --> A'
e( 8 - 8) = 1.23426 eV 1 --> A'
e( 9 - 9) = 1.78630 eV 1 --> A'
**************************************************************************
**************************************************************************
xk=( 0.17500, 0.20013, 0.00000 )
Band symmetry, C_s (m) point group:
e( 1 - 1) = -15.56762 eV 1 --> A'
e( 2 - 2) = -10.56681 eV 1 --> A'
e( 3 - 3) = -6.10771 eV 1 --> A'
e( 4 - 4) = -5.20186 eV 1 --> A''
e( 5 - 5) = -3.78446 eV 1 --> A'
e( 6 - 6) = -1.86981 eV 1 --> A''
e( 7 - 7) = -1.48232 eV 1 --> A'
e( 8 - 8) = 1.06546 eV 1 --> A'
e( 9 - 9) = 1.72910 eV 1 --> A'
**************************************************************************
**************************************************************************
xk=( 0.15000, 0.17154, 0.00000 )
Band symmetry, C_s (m) point group:
e( 1 - 1) = -15.63785 eV 1 --> A'
e( 2 - 2) = -10.42916 eV 1 --> A'
e( 3 - 3) = -5.99869 eV 1 --> A'
e( 4 - 4) = -5.30610 eV 1 --> A''
e( 5 - 5) = -4.06605 eV 1 --> A'
e( 6 - 6) = -1.74359 eV 1 --> A''
e( 7 - 7) = -0.95921 eV 1 --> A'
e( 8 - 8) = 0.91961 eV 1 --> A'
e( 9 - 9) = 1.68495 eV 1 --> A'
**************************************************************************
**************************************************************************
xk=( 0.12500, 0.14295, 0.00000 )
Band symmetry, C_s (m) point group:
e( 1 - 1) = -15.70015 eV 1 --> A'
e( 2 - 2) = -10.28475 eV 1 --> A'
e( 3 - 3) = -5.92945 eV 1 --> A'
e( 4 - 4) = -5.39660 eV 1 --> A''
e( 5 - 5) = -4.32353 eV 1 --> A'
e( 6 - 6) = -1.62161 eV 1 --> A''
e( 7 - 7) = -0.39813 eV 1 --> A'
e( 8 - 8) = 0.79742 eV 1 --> A'
e( 9 - 9) = 1.65739 eV 1 --> A'
**************************************************************************
**************************************************************************
xk=( 0.10000, 0.11436, 0.00000 )
Band symmetry, C_s (m) point group:
e( 1 - 1) = -15.75305 eV 1 --> A'
e( 2 - 2) = -10.14179 eV 1 --> A'
e( 3 - 3) = -5.91685 eV 1 --> A'
e( 4 - 4) = -5.47211 eV 1 --> A''
e( 5 - 5) = -4.51212 eV 1 --> A'
e( 6 - 6) = -1.50973 eV 1 --> A''
e( 7 - 7) = 0.15169 eV 1 --> A'
e( 8 - 8) = 0.70258 eV 1 --> A'
e( 9 - 9) = 1.50590 eV 1 --> A''
**************************************************************************
**************************************************************************
xk=( 0.07500, 0.08577, 0.00000 )
Band symmetry, C_s (m) point group:
e( 1 - 1) = -15.79536 eV 1 --> A'
e( 2 - 2) = -10.01050 eV 1 --> A'
e( 3 - 3) = -5.96178 eV 1 --> A'
e( 4 - 4) = -5.53169 eV 1 --> A''
e( 5 - 5) = -4.61797 eV 1 --> A'
e( 6 - 6) = -1.41403 eV 1 --> A''
e( 7 - 7) = 0.55352 eV 1 --> A'
e( 8 - 8) = 0.72825 eV 1 --> A'
e( 9 - 9) = 1.43129 eV 1 --> A''
**************************************************************************
**************************************************************************
xk=( 0.05000, 0.05718, 0.00000 )
Band symmetry, C_s (m) point group:
e( 1 - 1) = -15.82620 eV 1 --> A'
e( 2 - 2) = -9.90294 eV 1 --> A'
e( 3 - 3) = -6.03693 eV 1 --> A'
e( 4 - 4) = -5.57469 eV 1 --> A''
e( 5 - 5) = -4.65935 eV 1 --> A'
e( 6 - 6) = -1.34039 eV 1 --> A''
e( 7 - 7) = 0.54175 eV 1 --> A'
e( 8 - 8) = 1.07906 eV 1 --> A'
e( 9 - 9) = 1.37817 eV 1 --> A''
**************************************************************************
**************************************************************************
xk=( 0.02500, 0.02859, 0.00000 )
Band symmetry, C_s (m) point group:
e( 1 - 1) = -15.84494 eV 1 --> A'
e( 2 - 2) = -9.83162 eV 1 --> A'
e( 3 - 3) = -6.10217 eV 1 --> A'
e( 4 - 4) = -5.60066 eV 1 --> A''
e( 5 - 5) = -4.66837 eV 1 --> A'
e( 6 - 6) = -1.29389 eV 1 --> A''
e( 7 - 7) = 0.51224 eV 1 --> A'
e( 8 - 8) = 1.30259 eV 1 --> A'
e( 9 - 9) = 1.34641 eV 1 --> A''
**************************************************************************
**************************************************************************
xk=( 0.00000, 0.00000, 0.00000 )
point group D_2h (mmm)
there are 8 classes
the character table:
E C2 C2' C2'' i s_v s_v' s_v''
A_g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00
B_1g 1.00 1.00 -1.00 -1.00 1.00 1.00 -1.00 -1.00
B_2g 1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 -1.00
B_3g 1.00 -1.00 -1.00 1.00 1.00 -1.00 -1.00 1.00
A_u 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00
B_1u 1.00 1.00 -1.00 -1.00 -1.00 -1.00 1.00 1.00
B_2u 1.00 -1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00
B_3u 1.00 -1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00
the symmetry operations in each class and the name of the first element:
E 1
C2 2
C2' 4
C2'' 3
i 5
s_v 6
s_v' 8
s_v'' 7
Band symmetry, D_2h (mmm) point group:
e( 1 - 1) = -15.85123 eV 1 --> A_g
e( 2 - 2) = -9.80654 eV 1 --> A_g
e( 3 - 3) = -6.12744 eV 1 --> B_2u
e( 4 - 4) = -5.60934 eV 1 --> B_1u
e( 5 - 5) = -4.66869 eV 1 --> B_3u
e( 6 - 6) = -1.27798 eV 1 --> B_1u
e( 7 - 7) = 0.50181 eV 1 --> A_g
e( 8 - 8) = 1.33584 eV 1 --> B_1u
e( 9 - 9) = 1.37178 eV 1 --> B_3u
**************************************************************************
**************************************************************************
xk=( 0.00000, 0.00000, 0.00548 )
point group C_2v (mm2)
there are 4 classes
the character table:
E C2 s_v s_v'
A_1 1.00 1.00 1.00 1.00
A_2 1.00 1.00 -1.00 -1.00
B_1 1.00 -1.00 1.00 -1.00
B_2 1.00 -1.00 -1.00 1.00
the symmetry operations in each class and the name of the first element:
E 1
C2 2
s_v 4
s_v' 3
Band symmetry, C_2v (mm2) point group:
e( 1 - 1) = -15.85123 eV 1 --> A_1 D_1 S_1
e( 2 - 2) = -9.80654 eV 1 --> A_1 D_1 S_1
e( 3 - 3) = -6.12744 eV 1 --> B_2 D_4 S_4
e( 4 - 4) = -5.60934 eV 1 --> A_1 D_1 S_1
e( 5 - 5) = -4.66869 eV 1 --> B_1 D_3 S_3
e( 6 - 6) = -1.27798 eV 1 --> A_1 D_1 S_1
e( 7 - 7) = 0.50185 eV 1 --> A_1 D_1 S_1
e( 8 - 8) = 1.33305 eV 1 --> A_1 D_1 S_1
e( 9 - 9) = 1.37178 eV 1 --> B_1 D_3 S_3
**************************************************************************
**************************************************************************
xk=( 0.00000, 0.00000, 0.01095 )
Band symmetry, C_2v (mm2) point group:
e( 1 - 1) = -15.85123 eV 1 --> A_1 D_1 S_1
e( 2 - 2) = -9.80654 eV 1 --> A_1 D_1 S_1
e( 3 - 3) = -6.12744 eV 1 --> B_2 D_4 S_4
e( 4 - 4) = -5.60934 eV 1 --> A_1 D_1 S_1
e( 5 - 5) = -4.66869 eV 1 --> B_1 D_3 S_3
e( 6 - 6) = -1.27798 eV 1 --> A_1 D_1 S_1
e( 7 - 7) = 0.50196 eV 1 --> A_1 D_1 S_1
e( 8 - 8) = 1.32555 eV 1 --> A_1 D_1 S_1
e( 9 - 9) = 1.37178 eV 1 --> B_1 D_3 S_3
**************************************************************************
**************************************************************************
xk=( 0.00000, 0.00000, 0.01643 )
Band symmetry, C_2v (mm2) point group:
e( 1 - 1) = -15.85123 eV 1 --> A_1 D_1 S_1
e( 2 - 2) = -9.80654 eV 1 --> A_1 D_1 S_1
e( 3 - 3) = -6.12744 eV 1 --> B_2 D_4 S_4
e( 4 - 4) = -5.60934 eV 1 --> A_1 D_1 S_1
e( 5 - 5) = -4.66870 eV 1 --> B_1 D_3 S_3
e( 6 - 6) = -1.27798 eV 1 --> A_1 D_1 S_1
e( 7 - 7) = 0.50215 eV 1 --> A_1 D_1 S_1
e( 8 - 8) = 1.31506 eV 1 --> A_1 D_1 S_1
e( 9 - 9) = 1.37178 eV 1 --> B_1 D_3 S_3
**************************************************************************
**************************************************************************
xk=( 0.00000, 0.00000, 0.02190 )
Band symmetry, C_2v (mm2) point group:
e( 1 - 1) = -15.85123 eV 1 --> A_1 D_1 S_1
e( 2 - 2) = -9.80654 eV 1 --> A_1 D_1 S_1
e( 3 - 3) = -6.12744 eV 1 --> B_2 D_4 S_4
e( 4 - 4) = -5.60934 eV 1 --> A_1 D_1 S_1
e( 5 - 5) = -4.66870 eV 1 --> B_1 D_3 S_3
e( 6 - 6) = -1.27798 eV 1 --> A_1 D_1 S_1
e( 7 - 7) = 0.50242 eV 1 --> A_1 D_1 S_1
e( 8 - 8) = 1.30305 eV 1 --> A_1 D_1 S_1
e( 9 - 9) = 1.37178 eV 1 --> B_1 D_3 S_3
**************************************************************************
**************************************************************************
xk=( 0.00000, 0.00000, 0.02738 )
Band symmetry, C_2v (mm2) point group:
e( 1 - 1) = -15.85123 eV 1 --> A_1 D_1 S_1
e( 2 - 2) = -9.80654 eV 1 --> A_1 D_1 S_1
e( 3 - 3) = -6.12744 eV 1 --> B_2 D_4 S_4
e( 4 - 4) = -5.60934 eV 1 --> A_1 D_1 S_1
e( 5 - 5) = -4.66869 eV 1 --> B_1 D_3 S_3
e( 6 - 6) = -1.27798 eV 1 --> A_1 D_1 S_1
e( 7 - 7) = 0.50274 eV 1 --> A_1 D_1 S_1
e( 8 - 8) = 1.29044 eV 1 --> A_1 D_1 S_1
e( 9 - 9) = 1.37178 eV 1 --> B_1 D_3 S_3
**************************************************************************
**************************************************************************
xk=( 0.00000, 0.00000, 0.03285 )
Band symmetry, C_2v (mm2) point group:
e( 1 - 1) = -15.85123 eV 1 --> A_1 D_1 S_1
e( 2 - 2) = -9.80654 eV 1 --> A_1 D_1 S_1
e( 3 - 3) = -6.12744 eV 1 --> B_2 D_4 S_4
e( 4 - 4) = -5.60934 eV 1 --> A_1 D_1 S_1
e( 5 - 5) = -4.66869 eV 1 --> B_1 D_3 S_3
e( 6 - 6) = -1.27798 eV 1 --> A_1 D_1 S_1
e( 7 - 7) = 0.50313 eV 1 --> A_1 D_1 S_1
e( 8 - 8) = 1.27780 eV 1 --> A_1 D_1 S_1
e( 9 - 9) = 1.37178 eV 1 --> B_1 D_3 S_3
**************************************************************************
**************************************************************************
xk=( 0.00000, 0.00000, 0.03833 )
Band symmetry, C_2v (mm2) point group:
e( 1 - 1) = -15.85123 eV 1 --> A_1 D_1 S_1
e( 2 - 2) = -9.80654 eV 1 --> A_1 D_1 S_1
e( 3 - 3) = -6.12744 eV 1 --> B_2 D_4 S_4
e( 4 - 4) = -5.60934 eV 1 --> A_1 D_1 S_1
e( 5 - 5) = -4.66869 eV 1 --> B_1 D_3 S_3
e( 6 - 6) = -1.27798 eV 1 --> A_1 D_1 S_1
e( 7 - 7) = 0.50356 eV 1 --> A_1 D_1 S_1
e( 8 - 8) = 1.26547 eV 1 --> A_1 D_1 S_1
e( 9 - 9) = 1.37178 eV 1 --> B_1 D_3 S_3
**************************************************************************
**************************************************************************
xk=( 0.00000, 0.00000, 0.04380 )
Band symmetry, C_2v (mm2) point group:
e( 1 - 1) = -15.85123 eV 1 --> A_1 D_1 S_1
e( 2 - 2) = -9.80654 eV 1 --> A_1 D_1 S_1
e( 3 - 3) = -6.12744 eV 1 --> B_2 D_4 S_4
e( 4 - 4) = -5.60934 eV 1 --> A_1 D_1 S_1
e( 5 - 5) = -4.66869 eV 1 --> B_1 D_3 S_3
e( 6 - 6) = -1.27798 eV 1 --> A_1 D_1 S_1
e( 7 - 7) = 0.50403 eV 1 --> A_1 D_1 S_1
e( 8 - 8) = 1.25365 eV 1 --> A_1 D_1 S_1
e( 9 - 9) = 1.37178 eV 1 --> B_1 D_3 S_3
**************************************************************************
**************************************************************************
xk=( 0.00000, 0.00000, 0.04928 )
Band symmetry, C_2v (mm2) point group:
e( 1 - 1) = -15.85123 eV 1 --> A_1 D_1 S_1
e( 2 - 2) = -9.80654 eV 1 --> A_1 D_1 S_1
e( 3 - 3) = -6.12744 eV 1 --> B_2 D_4 S_4
e( 4 - 4) = -5.60934 eV 1 --> A_1 D_1 S_1
e( 5 - 5) = -4.66869 eV 1 --> B_1 D_3 S_3
e( 6 - 6) = -1.27798 eV 1 --> A_1 D_1 S_1
e( 7 - 7) = 0.50453 eV 1 --> A_1 D_1 S_1
e( 8 - 8) = 1.24249 eV 1 --> A_1 D_1 S_1
e( 9 - 9) = 1.37178 eV 1 --> B_1 D_3 S_3
**************************************************************************
**************************************************************************
xk=( 0.00000, 0.00000, 0.05475 )
Band symmetry, C_2v (mm2) point group:
e( 1 - 1) = -15.85123 eV 1 --> A_1 D_1 S_1
e( 2 - 2) = -9.80654 eV 1 --> A_1 D_1 S_1
e( 3 - 3) = -6.12744 eV 1 --> B_2 D_4 S_4
e( 4 - 4) = -5.60934 eV 1 --> A_1 D_1 S_1
e( 5 - 5) = -4.66869 eV 1 --> B_1 D_3 S_3
e( 6 - 6) = -1.27798 eV 1 --> A_1 D_1 S_1
e( 7 - 7) = 0.50504 eV 1 --> A_1 D_1 S_1
e( 8 - 8) = 1.23208 eV 1 --> A_1 D_1 S_1
e( 9 - 9) = 1.37178 eV 1 --> B_1 D_3 S_3
**************************************************************************
**************************************************************************
xk=( 0.00000, 0.00000, 0.06023 )
Band symmetry, C_2v (mm2) point group:
e( 1 - 1) = -15.85123 eV 1 --> A_1 D_1 S_1
e( 2 - 2) = -9.80654 eV 1 --> A_1 D_1 S_1
e( 3 - 3) = -6.12744 eV 1 --> B_2 D_4 S_4
e( 4 - 4) = -5.60934 eV 1 --> A_1 D_1 S_1
e( 5 - 5) = -4.66869 eV 1 --> B_1 D_3 S_3
e( 6 - 6) = -1.27798 eV 1 --> A_1 D_1 S_1
e( 7 - 7) = 0.50556 eV 1 --> A_1 D_1 S_1
e( 8 - 8) = 1.22250 eV 1 --> A_1 D_1 S_1
e( 9 - 9) = 1.37178 eV 1 --> B_1 D_3 S_3
**************************************************************************
**************************************************************************
xk=( 0.00000, 0.00000, 0.06570 )
Band symmetry, C_2v (mm2) point group:
e( 1 - 1) = -15.85123 eV 1 --> A_1 D_1 S_1
e( 2 - 2) = -9.80654 eV 1 --> A_1 D_1 S_1
e( 3 - 3) = -6.12744 eV 1 --> B_2 D_4 S_4
e( 4 - 4) = -5.60934 eV 1 --> A_1 D_1 S_1
e( 5 - 5) = -4.66869 eV 1 --> B_1 D_3 S_3
e( 6 - 6) = -1.27798 eV 1 --> A_1 D_1 S_1
e( 7 - 7) = 0.50606 eV 1 --> A_1 D_1 S_1
e( 8 - 8) = 1.21381 eV 1 --> A_1 D_1 S_1
e( 9 - 9) = 1.37178 eV 1 --> B_1 D_3 S_3
**************************************************************************
**************************************************************************
xk=( 0.00000, 0.00000, 0.07118 )
Band symmetry, C_2v (mm2) point group:
e( 1 - 1) = -15.85123 eV 1 --> A_1 D_1 S_1
e( 2 - 2) = -9.80654 eV 1 --> A_1 D_1 S_1
e( 3 - 3) = -6.12744 eV 1 --> B_2 D_4 S_4
e( 4 - 4) = -5.60934 eV 1 --> A_1 D_1 S_1
e( 5 - 5) = -4.66869 eV 1 --> B_1 D_3 S_3
e( 6 - 6) = -1.27798 eV 1 --> A_1 D_1 S_1
e( 7 - 7) = 0.50654 eV 1 --> A_1 D_1 S_1
e( 8 - 8) = 1.20605 eV 1 --> A_1 D_1 S_1
e( 9 - 9) = 1.37178 eV 1 --> B_1 D_3 S_3
**************************************************************************
**************************************************************************
xk=( 0.00000, 0.00000, 0.07665 )
Band symmetry, C_2v (mm2) point group:
e( 1 - 1) = -15.85123 eV 1 --> A_1 D_1 S_1
e( 2 - 2) = -9.80654 eV 1 --> A_1 D_1 S_1
e( 3 - 3) = -6.12744 eV 1 --> B_2 D_4 S_4
e( 4 - 4) = -5.60934 eV 1 --> A_1 D_1 S_1
e( 5 - 5) = -4.66869 eV 1 --> B_1 D_3 S_3
e( 6 - 6) = -1.27798 eV 1 --> A_1 D_1 S_1
e( 7 - 7) = 0.50699 eV 1 --> A_1 D_1 S_1
e( 8 - 8) = 1.19926 eV 1 --> A_1 D_1 S_1
e( 9 - 9) = 1.37178 eV 1 --> B_1 D_3 S_3
**************************************************************************
**************************************************************************
xk=( 0.00000, 0.00000, 0.08213 )
Band symmetry, C_2v (mm2) point group:
e( 1 - 1) = -15.85123 eV 1 --> A_1 D_1 S_1
e( 2 - 2) = -9.80654 eV 1 --> A_1 D_1 S_1
e( 3 - 3) = -6.12744 eV 1 --> B_2 D_4 S_4
e( 4 - 4) = -5.60934 eV 1 --> A_1 D_1 S_1
e( 5 - 5) = -4.66869 eV 1 --> B_1 D_3 S_3
e( 6 - 6) = -1.27798 eV 1 --> A_1 D_1 S_1
e( 7 - 7) = 0.50739 eV 1 --> A_1 D_1 S_1
e( 8 - 8) = 1.19346 eV 1 --> A_1 D_1 S_1
e( 9 - 9) = 1.37178 eV 1 --> B_1 D_3 S_3
**************************************************************************
**************************************************************************
xk=( 0.00000, 0.00000, 0.08760 )
Band symmetry, C_2v (mm2) point group:
e( 1 - 1) = -15.85123 eV 1 --> A_1 D_1 S_1
e( 2 - 2) = -9.80654 eV 1 --> A_1 D_1 S_1
e( 3 - 3) = -6.12744 eV 1 --> B_2 D_4 S_4
e( 4 - 4) = -5.60934 eV 1 --> A_1 D_1 S_1
e( 5 - 5) = -4.66869 eV 1 --> B_1 D_3 S_3
e( 6 - 6) = -1.27798 eV 1 --> A_1 D_1 S_1
e( 7 - 7) = 0.50773 eV 1 --> A_1 D_1 S_1
e( 8 - 8) = 1.18869 eV 1 --> A_1 D_1 S_1
e( 9 - 9) = 1.37178 eV 1 --> B_1 D_3 S_3
**************************************************************************
**************************************************************************
xk=( 0.00000, 0.00000, 0.09308 )
Band symmetry, C_2v (mm2) point group:
e( 1 - 1) = -15.85123 eV 1 --> A_1 D_1 S_1
e( 2 - 2) = -9.80654 eV 1 --> A_1 D_1 S_1
e( 3 - 3) = -6.12744 eV 1 --> B_2 D_4 S_4
e( 4 - 4) = -5.60934 eV 1 --> A_1 D_1 S_1
e( 5 - 5) = -4.66869 eV 1 --> B_1 D_3 S_3
e( 6 - 6) = -1.27798 eV 1 --> A_1 D_1 S_1
e( 7 - 7) = 0.50801 eV 1 --> A_1 D_1 S_1
e( 8 - 8) = 1.18495 eV 1 --> A_1 D_1 S_1
e( 9 - 9) = 1.37178 eV 1 --> B_1 D_3 S_3
**************************************************************************
**************************************************************************
xk=( 0.00000, 0.00000, 0.09855 )
Band symmetry, C_2v (mm2) point group:
e( 1 - 1) = -15.85123 eV 1 --> A_1 D_1 S_1
e( 2 - 2) = -9.80654 eV 1 --> A_1 D_1 S_1
e( 3 - 3) = -6.12744 eV 1 --> B_2 D_4 S_4
e( 4 - 4) = -5.60934 eV 1 --> A_1 D_1 S_1
e( 5 - 5) = -4.66869 eV 1 --> B_1 D_3 S_3
e( 6 - 6) = -1.27798 eV 1 --> A_1 D_1 S_1
e( 7 - 7) = 0.50821 eV 1 --> A_1 D_1 S_1
e( 8 - 8) = 1.18227 eV 1 --> A_1 D_1 S_1
e( 9 - 9) = 1.37178 eV 1 --> B_1 D_3 S_3
**************************************************************************
**************************************************************************
xk=( 0.00000, 0.00000, 0.10403 )
Band symmetry, C_2v (mm2) point group:
e( 1 - 1) = -15.85123 eV 1 --> A_1 D_1 S_1
e( 2 - 2) = -9.80654 eV 1 --> A_1 D_1 S_1
e( 3 - 3) = -6.12744 eV 1 --> B_2 D_4 S_4
e( 4 - 4) = -5.60934 eV 1 --> A_1 D_1 S_1
e( 5 - 5) = -4.66869 eV 1 --> B_1 D_3 S_3
e( 6 - 6) = -1.27798 eV 1 --> A_1 D_1 S_1
e( 7 - 7) = 0.50833 eV 1 --> A_1 D_1 S_1
e( 8 - 8) = 1.18066 eV 1 --> A_1 D_1 S_1
e( 9 - 9) = 1.37178 eV 1 --> B_1 D_3 S_3
**************************************************************************
**************************************************************************
xk=( 0.00000, 0.00000, 0.10950 )
point group D_2h (mmm)
there are 8 classes
the character table:
E C2 C2' C2'' i s_v s_v' s_v''
A_g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00
B_1g 1.00 1.00 -1.00 -1.00 1.00 1.00 -1.00 -1.00
B_2g 1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 -1.00
B_3g 1.00 -1.00 -1.00 1.00 1.00 -1.00 -1.00 1.00
A_u 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00
B_1u 1.00 1.00 -1.00 -1.00 -1.00 -1.00 1.00 1.00
B_2u 1.00 -1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00
B_3u 1.00 -1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00
the symmetry operations in each class and the name of the first element:
E 1
C2 2
C2' 4
C2'' 3
i 5
s_v 6
s_v' 8
s_v'' 7
Band symmetry, D_2h (mmm) point group:
e( 1 - 1) = -15.85123 eV 1 --> B_1u
e( 2 - 2) = -9.80654 eV 1 --> B_1u
e( 3 - 3) = -6.12744 eV 1 --> B_3g
e( 4 - 4) = -5.60934 eV 1 --> A_g
e( 5 - 5) = -4.66869 eV 1 --> B_2g
e( 6 - 6) = -1.27798 eV 1 --> A_g
e( 7 - 7) = 0.50838 eV 1 --> B_1u
e( 8 - 8) = 1.18013 eV 1 --> A_g
e( 9 - 9) = 1.37178 eV 1 --> B_2g
**************************************************************************
**************************************************************************
xk=( 0.02500, 0.00000, 0.10950 )
point group C_2v (mm2)
there are 4 classes
the character table:
E C2 s_v s_v'
A_1 1.00 1.00 1.00 1.00
A_2 1.00 1.00 -1.00 -1.00
B_1 1.00 -1.00 1.00 -1.00
B_2 1.00 -1.00 -1.00 1.00
the symmetry operations in each class and the name of the first element:
E 1
C2 2
s_v 4
s_v' 3
Band symmetry, C_2v (mm2) point group:
e( 1 - 1) = -15.84859 eV 1 --> B_1 D_3 S_3
e( 2 - 2) = -9.82385 eV 1 --> B_1 D_3 S_3
e( 3 - 3) = -6.10707 eV 1 --> B_1 D_3 S_3
e( 4 - 4) = -5.60553 eV 1 --> A_1 D_1 S_1
e( 5 - 5) = -4.66469 eV 1 --> A_2 D_2 S_2
e( 6 - 6) = -1.28888 eV 1 --> A_1 D_1 S_1
e( 7 - 7) = 0.51305 eV 1 --> B_1 D_3 S_3
e( 8 - 8) = 1.18480 eV 1 --> A_1 D_1 S_1
e( 9 - 9) = 1.34995 eV 1 --> A_2 D_2 S_2
**************************************************************************
**************************************************************************
xk=( 0.05000, 0.00000, 0.10950 )
Band symmetry, C_2v (mm2) point group:
e( 1 - 1) = -15.84070 eV 1 --> B_1 D_3 S_3
e( 2 - 2) = -9.87444 eV 1 --> B_1 D_3 S_3
e( 3 - 3) = -6.04728 eV 1 --> B_1 D_3 S_3
e( 4 - 4) = -5.59412 eV 1 --> A_1 D_1 S_1
e( 5 - 5) = -4.65272 eV 1 --> A_2 D_2 S_2
e( 6 - 6) = -1.32126 eV 1 --> A_1 D_1 S_1
e( 7 - 7) = 0.52701 eV 1 --> B_1 D_3 S_3
e( 8 - 8) = 1.19884 eV 1 --> A_1 D_1 S_1
e( 9 - 9) = 1.28600 eV 1 --> A_2 D_2 S_2
**************************************************************************
**************************************************************************
xk=( 0.07500, 0.00000, 0.10950 )
Band symmetry, C_2v (mm2) point group:
e( 1 - 1) = -15.82766 eV 1 --> B_1 D_3 S_3
e( 2 - 2) = -9.95470 eV 1 --> B_1 D_3 S_3
e( 3 - 3) = -5.95162 eV 1 --> B_1 D_3 S_3
e( 4 - 4) = -5.57514 eV 1 --> A_1 D_1 S_1
e( 5 - 5) = -4.63283 eV 1 --> A_2 D_2 S_2
e( 6 - 6) = -1.37424 eV 1 --> A_1 D_1 S_1
e( 7 - 7) = 0.55009 eV 1 --> B_1 D_3 S_3
e( 8 - 8) = 1.18414 eV 1 --> A_2 D_2 S_2
e( 9 - 9) = 1.22228 eV 1 --> A_1 D_1 S_1
**************************************************************************
**************************************************************************
xk=( 0.10000, 0.00000, 0.10950 )
Band symmetry, C_2v (mm2) point group:
e( 1 - 1) = -15.80961 eV 1 --> B_1 D_3 S_3
e( 2 - 2) = -10.05959 eV 1 --> B_1 D_3 S_3
e( 3 - 3) = -5.82503 eV 1 --> B_1 D_3 S_3
e( 4 - 4) = -5.54869 eV 1 --> A_1 D_1 S_1
e( 5 - 5) = -4.60514 eV 1 --> A_2 D_2 S_2
e( 6 - 6) = -1.44640 eV 1 --> A_1 D_1 S_1
e( 7 - 7) = 0.58188 eV 1 --> B_1 D_3 S_3
e( 8 - 8) = 1.05033 eV 1 --> A_2 D_2 S_2
e( 9 - 9) = 1.25517 eV 1 --> A_1 D_1 S_1
**************************************************************************
**************************************************************************
xk=( 0.12500, 0.00000, 0.10950 )
Band symmetry, C_2v (mm2) point group:
e( 1 - 1) = -15.78679 eV 1 --> B_1 D_3 S_3
e( 2 - 2) = -10.18358 eV 1 --> B_1 D_3 S_3
e( 3 - 3) = -5.67289 eV 1 --> B_1 D_3 S_3
e( 4 - 4) = -5.51486 eV 1 --> A_1 D_1 S_1
e( 5 - 5) = -4.56981 eV 1 --> A_2 D_2 S_2
e( 6 - 6) = -1.53592 eV 1 --> A_1 D_1 S_1
e( 7 - 7) = 0.62139 eV 1 --> B_1 D_3 S_3
e( 8 - 8) = 0.89116 eV 1 --> A_2 D_2 S_2
e( 9 - 9) = 1.29757 eV 1 --> A_1 D_1 S_1
**************************************************************************
**************************************************************************
xk=( 0.15000, 0.00000, 0.10950 )
Band symmetry, C_2v (mm2) point group:
e( 1 - 1) = -15.75949 eV 1 --> B_1 D_3 S_3
e( 2 - 2) = -10.32131 eV 1 --> B_1 D_3 S_3
e( 3 - 3) = -5.50033 eV 1 --> B_1 D_3 S_3
e( 4 - 4) = -5.47381 eV 1 --> A_1 D_1 S_1
e( 5 - 5) = -4.52709 eV 1 --> A_2 D_2 S_2
e( 6 - 6) = -1.64065 eV 1 --> A_1 D_1 S_1
e( 7 - 7) = 0.66569 eV 1 --> B_1 D_3 S_3
e( 8 - 8) = 0.71304 eV 1 --> A_2 D_2 S_2
e( 9 - 9) = 1.22367 eV 1 --> B_1 D_3 S_3
**************************************************************************
**************************************************************************
xk=( 0.17500, 0.00000, 0.10950 )
Band symmetry, C_2v (mm2) point group:
e( 1 - 1) = -15.72811 eV 1 --> B_1 D_3 S_3
e( 2 - 2) = -10.46798 eV 1 --> B_1 D_3 S_3
e( 3 - 3) = -5.42575 eV 1 --> A_1 D_1 S_1
e( 4 - 4) = -5.31183 eV 1 --> B_1 D_3 S_3
e( 5 - 5) = -4.47727 eV 1 --> A_2 D_2 S_2
e( 6 - 6) = -1.75830 eV 1 --> A_1 D_1 S_1
e( 7 - 7) = 0.52179 eV 1 --> A_2 D_2 S_2
e( 8 - 8) = 0.70231 eV 1 --> B_1 D_3 S_3
e( 9 - 9) = 1.04095 eV 1 --> B_1 D_3 S_3
**************************************************************************
**************************************************************************
xk=( 0.20000, 0.00000, 0.10950 )
Band symmetry, C_2v (mm2) point group:
e( 1 - 1) = -15.69310 eV 1 --> B_1 D_3 S_3
e( 2 - 2) = -10.61941 eV 1 --> B_1 D_3 S_3
e( 3 - 3) = -5.37094 eV 1 --> A_1 D_1 S_1
e( 4 - 4) = -5.11117 eV 1 --> B_1 D_3 S_3
e( 5 - 5) = -4.42075 eV 1 --> A_2 D_2 S_2
e( 6 - 6) = -1.88643 eV 1 --> A_1 D_1 S_1
e( 7 - 7) = 0.32241 eV 1 --> A_2 D_2 S_2
e( 8 - 8) = 0.66464 eV 1 --> B_1 D_3 S_3
e( 9 - 9) = 0.92931 eV 1 --> B_1 D_3 S_3
**************************************************************************
**************************************************************************
xk=( 0.22500, 0.00000, 0.10950 )
Band symmetry, C_2v (mm2) point group:
e( 1 - 1) = -15.65506 eV 1 --> B_1 D_3 S_3
e( 2 - 2) = -10.77200 eV 1 --> B_1 D_3 S_3
e( 3 - 3) = -5.30972 eV 1 --> A_1 D_1 S_1
e( 4 - 4) = -4.90144 eV 1 --> B_1 D_3 S_3
e( 5 - 5) = -4.35805 eV 1 --> A_2 D_2 S_2
e( 6 - 6) = -2.02263 eV 1 --> A_1 D_1 S_1
e( 7 - 7) = 0.11920 eV 1 --> A_2 D_2 S_2
e( 8 - 8) = 0.49081 eV 1 --> B_1 D_3 S_3
e( 9 - 9) = 0.95423 eV 1 --> B_1 D_3 S_3
**************************************************************************
**************************************************************************
xk=( 0.25000, 0.00000, 0.10950 )
Band symmetry, C_2v (mm2) point group:
e( 1 - 1) = -15.61467 eV 1 --> B_1 D_3 S_3
e( 2 - 2) = -10.92264 eV 1 --> B_1 D_3 S_3
e( 3 - 3) = -5.24256 eV 1 --> A_1 D_1 S_1
e( 4 - 4) = -4.68510 eV 1 --> B_1 D_3 S_3
e( 5 - 5) = -4.28984 eV 1 --> A_2 D_2 S_2
e( 6 - 6) = -2.16449 eV 1 --> A_1 D_1 S_1
e( 7 - 7) = -0.08415 eV 1 --> A_2 D_2 S_2
e( 8 - 8) = 0.26880 eV 1 --> B_1 D_3 S_3
e( 9 - 9) = 1.03064 eV 1 --> B_1 D_3 S_3
**************************************************************************
**************************************************************************
xk=( 0.27500, 0.00000, 0.10950 )
Band symmetry, C_2v (mm2) point group:
e( 1 - 1) = -15.57274 eV 1 --> B_1 D_3 S_3
e( 2 - 2) = -11.06858 eV 1 --> B_1 D_3 S_3
e( 3 - 3) = -5.17006 eV 1 --> A_1 D_1 S_1
e( 4 - 4) = -4.46418 eV 1 --> B_1 D_3 S_3
e( 5 - 5) = -4.21699 eV 1 --> A_2 D_2 S_2
e( 6 - 6) = -2.30962 eV 1 --> A_1 D_1 S_1
e( 7 - 7) = -0.28437 eV 1 --> A_2 D_2 S_2
e( 8 - 8) = 0.03354 eV 1 --> B_1 D_3 S_3
e( 9 - 9) = 1.12603 eV 1 --> B_1 D_3 S_3
**************************************************************************
**************************************************************************
xk=( 0.30000, 0.00000, 0.10950 )
Band symmetry, C_2v (mm2) point group:
e( 1 - 1) = -15.53022 eV 1 --> B_1 D_3 S_3
e( 2 - 2) = -11.20733 eV 1 --> B_1 D_3 S_3
e( 3 - 3) = -5.09301 eV 1 --> A_1 D_1 S_1
e( 4 - 4) = -4.24033 eV 1 --> B_1 D_3 S_3
e( 5 - 5) = -4.14064 eV 1 --> A_2 D_2 S_2
e( 6 - 6) = -2.45563 eV 1 --> A_1 D_1 S_1
e( 7 - 7) = -0.47845 eV 1 --> A_2 D_2 S_2
e( 8 - 8) = -0.20671 eV 1 --> B_1 D_3 S_3
e( 9 - 9) = 1.23421 eV 1 --> B_1 D_3 S_3
**************************************************************************
**************************************************************************
xk=( 0.32500, 0.00000, 0.10950 )
Band symmetry, C_2v (mm2) point group:
e( 1 - 1) = -15.48817 eV 1 --> B_1 D_3 S_3
e( 2 - 2) = -11.33660 eV 1 --> B_1 D_3 S_3
e( 3 - 3) = -5.01251 eV 1 --> A_1 D_1 S_1
e( 4 - 4) = -4.06226 eV 1 --> A_2 D_2 S_2
e( 5 - 5) = -4.01504 eV 1 --> B_1 D_3 S_3
e( 6 - 6) = -2.60003 eV 1 --> A_1 D_1 S_1
e( 7 - 7) = -0.66343 eV 1 --> A_2 D_2 S_2
e( 8 - 8) = -0.44838 eV 1 --> B_1 D_3 S_3
e( 9 - 9) = 1.35339 eV 1 --> B_1 D_3 S_3
**************************************************************************
**************************************************************************
xk=( 0.35000, 0.00000, 0.10950 )
Band symmetry, C_2v (mm2) point group:
e( 1 - 1) = -15.44781 eV 1 --> B_1 D_3 S_3
e( 2 - 2) = -11.45421 eV 1 --> B_1 D_3 S_3
e( 3 - 3) = -4.93009 eV 1 --> A_1 D_1 S_1
e( 4 - 4) = -3.98376 eV 1 --> A_2 D_2 S_2
e( 5 - 5) = -3.78981 eV 1 --> B_1 D_3 S_3
e( 6 - 6) = -2.74011 eV 1 --> A_1 D_1 S_1
e( 7 - 7) = -0.83622 eV 1 --> A_2 D_2 S_2
e( 8 - 8) = -0.68899 eV 1 --> B_1 D_3 S_3
e( 9 - 9) = 1.48290 eV 1 --> B_1 D_3 S_3
**************************************************************************
**************************************************************************
xk=( 0.37500, 0.00000, 0.10950 )
Band symmetry, C_2v (mm2) point group:
e( 1 - 1) = -15.41043 eV 1 --> B_1 D_3 S_3
e( 2 - 2) = -11.55809 eV 1 --> B_1 D_3 S_3
e( 3 - 3) = -4.84789 eV 1 --> A_1 D_1 S_1
e( 4 - 4) = -3.90761 eV 1 --> A_2 D_2 S_2
e( 5 - 5) = -3.56644 eV 1 --> B_1 D_3 S_3
e( 6 - 6) = -2.87271 eV 1 --> A_1 D_1 S_1
e( 7 - 7) = -0.99346 eV 1 --> A_2 D_2 S_2
e( 8 - 8) = -0.92615 eV 1 --> B_1 D_3 S_3
e( 9 - 9) = 1.62239 eV 1 --> B_1 D_3 S_3
**************************************************************************
**************************************************************************
xk=( 0.40000, 0.00000, 0.10950 )
Band symmetry, C_2v (mm2) point group:
e( 1 - 1) = -15.37736 eV 1 --> B_1 D_3 S_3
e( 2 - 2) = -11.64631 eV 1 --> B_1 D_3 S_3
e( 3 - 3) = -4.76894 eV 1 --> A_1 D_1 S_1
e( 4 - 4) = -3.83692 eV 1 --> A_2 D_2 S_2
e( 5 - 5) = -3.34769 eV 1 --> B_1 D_3 S_3
e( 6 - 6) = -2.99397 eV 1 --> A_1 D_1 S_1
e( 7 - 7) = -1.15668 eV 1 --> B_1 D_3 S_3
e( 8 - 8) = -1.13135 eV 1 --> A_2 D_2 S_2
e( 9 - 9) = 1.77166 eV 1 --> B_1 D_3 S_3
**************************************************************************
**************************************************************************
xk=( 0.42500, 0.00000, 0.10950 )
Band symmetry, C_2v (mm2) point group:
e( 1 - 1) = -15.34993 eV 1 --> B_1 D_3 S_3
e( 2 - 2) = -11.71708 eV 1 --> B_1 D_3 S_3
e( 3 - 3) = -4.69745 eV 1 --> A_1 D_1 S_1
e( 4 - 4) = -3.77539 eV 1 --> A_2 D_2 S_2
e( 5 - 5) = -3.13854 eV 1 --> B_1 D_3 S_3
e( 6 - 6) = -3.09903 eV 1 --> A_1 D_1 S_1
e( 7 - 7) = -1.37528 eV 1 --> B_1 D_3 S_3
e( 8 - 8) = -1.24564 eV 1 --> A_2 D_2 S_2
e( 9 - 9) = 1.93055 eV 1 --> B_1 D_3 S_3
**************************************************************************
**************************************************************************
xk=( 0.45000, 0.00000, 0.10950 )
Band symmetry, C_2v (mm2) point group:
e( 1 - 1) = -15.32934 eV 1 --> B_1 D_3 S_3
e( 2 - 2) = -11.76885 eV 1 --> B_1 D_3 S_3
e( 3 - 3) = -4.63901 eV 1 --> A_1 D_1 S_1
e( 4 - 4) = -3.72715 eV 1 --> A_2 D_2 S_2
e( 5 - 5) = -3.18180 eV 1 --> A_1 D_1 S_1
e( 6 - 6) = -2.94955 eV 1 --> B_1 D_3 S_3
e( 7 - 7) = -1.57120 eV 1 --> B_1 D_3 S_3
e( 8 - 8) = -1.33183 eV 1 --> A_2 D_2 S_2
e( 9 - 9) = 2.09892 eV 1 --> B_1 D_3 S_3
**************************************************************************
**************************************************************************
xk=( 0.47500, 0.00000, 0.10950 )
Band symmetry, C_2v (mm2) point group:
e( 1 - 1) = -15.31656 eV 1 --> B_1 D_3 S_3
e( 2 - 2) = -11.80044 eV 1 --> B_1 D_3 S_3
e( 3 - 3) = -4.60008 eV 1 --> A_1 D_1 S_1
e( 4 - 4) = -3.69619 eV 1 --> A_2 D_2 S_2
e( 5 - 5) = -3.23547 eV 1 --> A_1 D_1 S_1
e( 6 - 6) = -2.80424 eV 1 --> B_1 D_3 S_3
e( 7 - 7) = -1.72072 eV 1 --> B_1 D_3 S_3
e( 8 - 8) = -1.38566 eV 1 --> A_2 D_2 S_2
e( 9 - 9) = 2.27658 eV 1 --> B_1 D_3 S_3
**************************************************************************
**************************************************************************
xk=( 0.50000, 0.00000, 0.10950 )
point group D_2h (mmm)
there are 8 classes
the character table:
E C2 C2' C2'' i s_v s_v' s_v''
A_g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00
B_1g 1.00 1.00 -1.00 -1.00 1.00 1.00 -1.00 -1.00
B_2g 1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 -1.00
B_3g 1.00 -1.00 -1.00 1.00 1.00 -1.00 -1.00 1.00
A_u 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00
B_1u 1.00 1.00 -1.00 -1.00 -1.00 -1.00 1.00 1.00
B_2u 1.00 -1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00
B_3u 1.00 -1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00
the symmetry operations in each class and the name of the first element:
E 1
C2 2
C2' 4
C2'' 3
i 5
s_v 6
s_v' 8
s_v'' 7
Band symmetry, D_2h (mmm) point group:
e( 1 - 1) = -15.31223 eV 1 --> B_3g
e( 2 - 2) = -11.81105 eV 1 --> B_1u
e( 3 - 3) = -4.58632 eV 1 --> B_2u
e( 4 - 4) = -3.68550 eV 1 --> A_u
e( 5 - 5) = -3.25416 eV 1 --> A_g
e( 6 - 6) = -2.74591 eV 1 --> B_1u
e( 7 - 7) = -1.78047 eV 1 --> B_3g
e( 8 - 8) = -1.40399 eV 1 --> B_2g
e( 9 - 9) = 2.45677 eV 1 --> ?
**************************************************************************
BANDS : 29.81s CPU 34.93s WALL
This run was terminated on: 0: 0:35 17Dec2024
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=