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2750 lines (1905 loc) · 118 KB
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Program BANDS v.6.1 (svn rev. 13369) starts on 9Sep2018 at 10:52:35
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);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 1 processors
Reading data from directory:
./SCF.save
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
IMPORTANT: XC functional enforced from input :
Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
file Si.pbe-n-kjpaw_psl.0.1.UPF: wavefunction(s) 3S renormalized
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 511 511 163 7631 7631 1363
Check: negative/imaginary core charge= -0.000003 0.000000
high-symmetry point: -1.0000 0.5000 0.0000 x coordinate 0.0000
high-symmetry point: 0.0000 0.0000 0.0000 x coordinate 1.1180
high-symmetry point: -1.0000 0.0000 0.0000 x coordinate 2.1180
high-symmetry point: -1.0000 0.5000 0.0000 x coordinate 2.6180
high-symmetry point: -0.5000 0.5000 0.5000 x coordinate 3.3251
high-symmetry point: 0.0000 0.0000 0.0000 x coordinate 4.1912
Plottable bands (eV) written to file bands.dat.gnu
Bands written to file bands.dat
**************************************************************************
xk=( -1.00000, 0.50000, 0.00000 )
point group S_4 (-4)
there are 4 classes
the character table:
E S4^3 C2 S4
A 1.00 1.00 1.00 1.00
B 1.00 -1.00 1.00 -1.00
E 1.00 0.00 -1.00 0.00
E* 1.00 0.00 -1.00 0.00
imaginary part
A 0.00 0.00 0.00 0.00
B 0.00 0.00 0.00 0.00
E 0.00 1.00 0.00 -1.00
E* 0.00 -1.00 0.00 1.00
the symmetry operations in each class and the name of the first element:
E 1
S4^3 3
C2 2
S4 4
Band symmetry, S_4 (-4) point group:
e( 1 - 1) = -1.44585 eV 1 --> A W_1
e( 2 - 2) = -1.44544 eV 1 --> E W_4
e( 3 - 3) = 2.35679 eV 1 --> E* W_2
e( 4 - 4) = 2.35690 eV 1 --> B W_3
e( 5 - 5) = 10.48335 eV 1 --> B W_3
e( 6 - 6) = 10.48346 eV 1 --> E* W_2
e( 7 - 7) = 11.21096 eV 1 --> E W_4
e( 8 - 8) = 11.21137 eV 1 --> A W_1
**************************************************************************
**************************************************************************
xk=( -0.96667, 0.48333, 0.00000 )
point group C_1 (1)
there are 1 classes
the character table:
E
A 1.00
the symmetry operations in each class and the name of the first element:
E 1
Band symmetry, C_1 (1) point group:
e( 1 - 1) = -1.60729 eV 1 --> A
e( 2 - 2) = -1.28755 eV 1 --> A
e( 3 - 3) = 2.25802 eV 1 --> A
e( 4 - 4) = 2.47747 eV 1 --> A
e( 5 - 5) = 10.37333 eV 1 --> A
e( 6 - 6) = 10.45967 eV 1 --> A
e( 7 - 7) = 11.08825 eV 1 --> A
e( 8 - 8) = 11.49256 eV 1 --> A
**************************************************************************
**************************************************************************
xk=( -0.93333, 0.46667, 0.00000 )
Band symmetry, C_1 (1) point group:
e( 1 - 1) = -1.78468 eV 1 --> A
e( 2 - 2) = -1.11986 eV 1 --> A
e( 3 - 3) = 2.19226 eV 1 --> A
e( 4 - 4) = 2.60821 eV 1 --> A
e( 5 - 5) = 10.27289 eV 1 --> A
e( 6 - 6) = 10.30495 eV 1 --> A
e( 7 - 7) = 10.97706 eV 1 --> A
e( 8 - 8) = 11.93183 eV 1 --> A
**************************************************************************
**************************************************************************
xk=( -0.90000, 0.45000, 0.00000 )
Band symmetry, C_1 (1) point group:
e( 1 - 1) = -1.97573 eV 1 --> A
e( 2 - 2) = -0.94260 eV 1 --> A
e( 3 - 3) = 2.15861 eV 1 --> A
e( 4 - 4) = 2.74839 eV 1 --> A
e( 5 - 5) = 10.12503 eV 1 --> A
e( 6 - 6) = 10.18284 eV 1 --> A
e( 7 - 7) = 10.87743 eV 1 --> A
e( 8 - 8) = 12.42145 eV 1 --> A
**************************************************************************
**************************************************************************
xk=( -0.86667, 0.43333, 0.00000 )
Band symmetry, C_1 (1) point group:
e( 1 - 1) = -2.17773 eV 1 --> A
e( 2 - 2) = -0.75580 eV 1 --> A
e( 3 - 3) = 2.15523 eV 1 --> A
e( 4 - 4) = 2.89725 eV 1 --> A
e( 5 - 5) = 9.94479 eV 1 --> A
e( 6 - 6) = 10.10405 eV 1 --> A
e( 7 - 7) = 10.78900 eV 1 --> A
e( 8 - 8) = 12.93475 eV 1 --> A
**************************************************************************
**************************************************************************
xk=( -0.83333, 0.41667, 0.00000 )
Band symmetry, C_1 (1) point group:
e( 1 - 1) = -2.38776 eV 1 --> A
e( 2 - 2) = -0.55947 eV 1 --> A
e( 3 - 3) = 2.17979 eV 1 --> A
e( 4 - 4) = 3.05388 eV 1 --> A
e( 5 - 5) = 9.77139 eV 1 --> A
e( 6 - 6) = 10.03757 eV 1 --> A
e( 7 - 7) = 10.71110 eV 1 --> A
e( 8 - 8) = 13.46253 eV 1 --> A
**************************************************************************
**************************************************************************
xk=( -0.80000, 0.40000, 0.00000 )
Band symmetry, C_1 (1) point group:
e( 1 - 1) = -2.60289 eV 1 --> A
e( 2 - 2) = -0.35365 eV 1 --> A
e( 3 - 3) = 2.22983 eV 1 --> A
e( 4 - 4) = 3.21729 eV 1 --> A
e( 5 - 5) = 9.60749 eV 1 --> A
e( 6 - 6) = 9.98446 eV 1 --> A
e( 7 - 7) = 10.64285 eV 1 --> A
e( 8 - 8) = 13.99953 eV 1 --> A
**************************************************************************
**************************************************************************
xk=( -0.76667, 0.38333, 0.00000 )
Band symmetry, C_1 (1) point group:
e( 1 - 1) = -2.82046 eV 1 --> A
e( 2 - 2) = -0.13835 eV 1 --> A
e( 3 - 3) = 2.30297 eV 1 --> A
e( 4 - 4) = 3.38638 eV 1 --> A
e( 5 - 5) = 9.45435 eV 1 --> A
e( 6 - 6) = 9.94588 eV 1 --> A
e( 7 - 7) = 10.58324 eV 1 --> A
e( 8 - 8) = 14.31107 eV 1 --> A
**************************************************************************
**************************************************************************
xk=( -0.73333, 0.36667, 0.00000 )
Band symmetry, C_1 (1) point group:
e( 1 - 1) = -3.03808 eV 1 --> A
e( 2 - 2) = 0.08639 eV 1 --> A
e( 3 - 3) = 2.39699 eV 1 --> A
e( 4 - 4) = 3.55991 eV 1 --> A
e( 5 - 5) = 9.31265 eV 1 --> A
e( 6 - 6) = 9.92298 eV 1 --> A
e( 7 - 7) = 10.53109 eV 1 --> A
e( 8 - 8) = 13.96001 eV 1 --> A
**************************************************************************
**************************************************************************
xk=( -0.70000, 0.35000, -0.00000 )
Band symmetry, C_1 (1) point group:
e( 1 - 1) = -3.25370 eV 1 --> A
e( 2 - 2) = 0.32054 eV 1 --> A
e( 3 - 3) = 2.50993 eV 1 --> A
e( 4 - 4) = 3.73655 eV 1 --> A
e( 5 - 5) = 9.18276 eV 1 --> A
e( 6 - 6) = 9.91672 eV 1 --> A
e( 7 - 7) = 10.48518 eV 1 --> A
e( 8 - 8) = 13.61532 eV 1 --> A
**************************************************************************
**************************************************************************
xk=( -0.66667, 0.33333, 0.00000 )
Band symmetry, C_1 (1) point group:
e( 1 - 1) = -3.46560 eV 1 --> A
e( 2 - 2) = 0.56405 eV 1 --> A
e( 3 - 3) = 2.64001 eV 1 --> A
e( 4 - 4) = 3.91493 eV 1 --> A
e( 5 - 5) = 9.06496 eV 1 --> A
e( 6 - 6) = 9.92791 eV 1 --> A
e( 7 - 7) = 10.44429 eV 1 --> A
e( 8 - 8) = 13.27814 eV 1 --> A
**************************************************************************
**************************************************************************
xk=( -0.63333, 0.31667, -0.00000 )
Band symmetry, C_1 (1) point group:
e( 1 - 1) = -3.67232 eV 1 --> A
e( 2 - 2) = 0.81684 eV 1 --> A
e( 3 - 3) = 2.78565 eV 1 --> A
e( 4 - 4) = 4.09355 eV 1 --> A
e( 5 - 5) = 8.95930 eV 1 --> A
e( 6 - 6) = 9.95650 eV 1 --> A
e( 7 - 7) = 10.40750 eV 1 --> A
e( 8 - 8) = 12.94868 eV 1 --> A
**************************************************************************
**************************************************************************
xk=( -0.60000, 0.30000, 0.00000 )
Band symmetry, C_1 (1) point group:
e( 1 - 1) = -3.87267 eV 1 --> A
e( 2 - 2) = 1.07884 eV 1 --> A
e( 3 - 3) = 2.94544 eV 1 --> A
e( 4 - 4) = 4.27096 eV 1 --> A
e( 5 - 5) = 8.86591 eV 1 --> A
e( 6 - 6) = 10.00111 eV 1 --> A
e( 7 - 7) = 10.37515 eV 1 --> A
e( 8 - 8) = 12.62732 eV 1 --> A
**************************************************************************
**************************************************************************
xk=( -0.56667, 0.28333, 0.00000 )
Band symmetry, C_1 (1) point group:
e( 1 - 1) = -4.06564 eV 1 --> A
e( 2 - 2) = 1.34994 eV 1 --> A
e( 3 - 3) = 3.11805 eV 1 --> A
e( 4 - 4) = 4.44572 eV 1 --> A
e( 5 - 5) = 8.78476 eV 1 --> A
e( 6 - 6) = 10.05583 eV 1 --> A
e( 7 - 7) = 10.35157 eV 1 --> A
e( 8 - 8) = 12.31426 eV 1 --> A
**************************************************************************
**************************************************************************
xk=( -0.53333, 0.26667, 0.00000 )
Band symmetry, C_1 (1) point group:
e( 1 - 1) = -4.25042 eV 1 --> A
e( 2 - 2) = 1.62998 eV 1 --> A
e( 3 - 3) = 3.30221 eV 1 --> A
e( 4 - 4) = 4.61649 eV 1 --> A
e( 5 - 5) = 8.71588 eV 1 --> A
e( 6 - 6) = 10.10221 eV 1 --> A
e( 7 - 7) = 10.35327 eV 1 --> A
e( 8 - 8) = 12.00965 eV 1 --> A
**************************************************************************
**************************************************************************
xk=( -0.50000, 0.25000, 0.00000 )
Band symmetry, C_1 (1) point group:
e( 1 - 1) = -4.42630 eV 1 --> A
e( 2 - 2) = 1.91876 eV 1 --> A
e( 3 - 3) = 3.49667 eV 1 --> A
e( 4 - 4) = 4.78205 eV 1 --> A
e( 5 - 5) = 8.65912 eV 1 --> A
e( 6 - 6) = 10.10908 eV 1 --> A
e( 7 - 7) = 10.40880 eV 1 --> A
e( 8 - 8) = 11.71361 eV 1 --> A
**************************************************************************
**************************************************************************
xk=( -0.46667, 0.23333, 0.00000 )
Band symmetry, C_1 (1) point group:
e( 1 - 1) = -4.59271 eV 1 --> A
e( 2 - 2) = 2.21605 eV 1 --> A
e( 3 - 3) = 3.70016 eV 1 --> A
e( 4 - 4) = 4.94140 eV 1 --> A
e( 5 - 5) = 8.61440 eV 1 --> A
e( 6 - 6) = 10.07424 eV 1 --> A
e( 7 - 7) = 10.51736 eV 1 --> A
e( 8 - 8) = 11.42634 eV 1 --> A
**************************************************************************
**************************************************************************
xk=( -0.43333, 0.21667, 0.00000 )
Band symmetry, C_1 (1) point group:
e( 1 - 1) = -4.74917 eV 1 --> A
e( 2 - 2) = 2.52149 eV 1 --> A
e( 3 - 3) = 3.91136 eV 1 --> A
e( 4 - 4) = 5.09373 eV 1 --> A
e( 5 - 5) = 8.58146 eV 1 --> A
e( 6 - 6) = 10.01469 eV 1 --> A
e( 7 - 7) = 10.65774 eV 1 --> A
e( 8 - 8) = 11.14797 eV 1 --> A
**************************************************************************
**************************************************************************
xk=( -0.40000, 0.20000, 0.00000 )
Band symmetry, C_1 (1) point group:
e( 1 - 1) = -4.89527 eV 1 --> A
e( 2 - 2) = 2.83465 eV 1 --> A
e( 3 - 3) = 4.12882 eV 1 --> A
e( 4 - 4) = 5.23845 eV 1 --> A
e( 5 - 5) = 8.55999 eV 1 --> A
e( 6 - 6) = 9.93927 eV 1 --> A
e( 7 - 7) = 10.81527 eV 1 --> A
e( 8 - 8) = 10.87869 eV 1 --> A
**************************************************************************
**************************************************************************
xk=( -0.36667, 0.18333, 0.00000 )
Band symmetry, C_1 (1) point group:
e( 1 - 1) = -5.03067 eV 1 --> A
e( 2 - 2) = 3.15493 eV 1 --> A
e( 3 - 3) = 4.35095 eV 1 --> A
e( 4 - 4) = 5.37517 eV 1 --> A
e( 5 - 5) = 8.54958 eV 1 --> A
e( 6 - 6) = 9.85179 eV 1 --> A
e( 7 - 7) = 10.61873 eV 1 --> A
e( 8 - 8) = 10.97646 eV 1 --> A
**************************************************************************
**************************************************************************
xk=( -0.33333, 0.16667, 0.00000 )
Band symmetry, C_1 (1) point group:
e( 1 - 1) = -5.15509 eV 1 --> A
e( 2 - 2) = 3.48154 eV 1 --> A
e( 3 - 3) = 4.57593 eV 1 --> A
e( 4 - 4) = 5.50358 eV 1 --> A
e( 5 - 5) = 8.54959 eV 1 --> A
e( 6 - 6) = 9.75479 eV 1 --> A
e( 7 - 7) = 10.36839 eV 1 --> A
e( 8 - 8) = 11.12059 eV 1 --> A
**************************************************************************
**************************************************************************
xk=( -0.30000, 0.15000, -0.00000 )
Band symmetry, C_1 (1) point group:
e( 1 - 1) = -5.26827 eV 1 --> A
e( 2 - 2) = 3.81335 eV 1 --> A
e( 3 - 3) = 4.80167 eV 1 --> A
e( 4 - 4) = 5.62346 eV 1 --> A
e( 5 - 5) = 8.55920 eV 1 --> A
e( 6 - 6) = 9.65069 eV 1 --> A
e( 7 - 7) = 10.12817 eV 1 --> A
e( 8 - 8) = 11.21088 eV 1 --> A
**************************************************************************
**************************************************************************
xk=( -0.26667, 0.13333, -0.00000 )
Band symmetry, C_1 (1) point group:
e( 1 - 1) = -5.37001 eV 1 --> A
e( 2 - 2) = 4.14882 eV 1 --> A
e( 3 - 3) = 5.02569 eV 1 --> A
e( 4 - 4) = 5.73452 eV 1 --> A
e( 5 - 5) = 8.57730 eV 1 --> A
e( 6 - 6) = 9.54199 eV 1 --> A
e( 7 - 7) = 9.89879 eV 1 --> A
e( 8 - 8) = 11.19477 eV 1 --> A
**************************************************************************
**************************************************************************
xk=( -0.23333, 0.11667, 0.00000 )
Band symmetry, C_1 (1) point group:
e( 1 - 1) = -5.46015 eV 1 --> A
e( 2 - 2) = 4.48573 eV 1 --> A
e( 3 - 3) = 5.24502 eV 1 --> A
e( 4 - 4) = 5.83634 eV 1 --> A
e( 5 - 5) = 8.60242 eV 1 --> A
e( 6 - 6) = 9.43111 eV 1 --> A
e( 7 - 7) = 9.68139 eV 1 --> A
e( 8 - 8) = 11.04386 eV 1 --> A
**************************************************************************
**************************************************************************
xk=( -0.20000, 0.10000, 0.00000 )
Band symmetry, C_1 (1) point group:
e( 1 - 1) = -5.53853 eV 1 --> A
e( 2 - 2) = 4.82077 eV 1 --> A
e( 3 - 3) = 5.45602 eV 1 --> A
e( 4 - 4) = 5.92830 eV 1 --> A
e( 5 - 5) = 8.63271 eV 1 --> A
e( 6 - 6) = 9.32011 eV 1 --> A
e( 7 - 7) = 9.47766 eV 1 --> A
e( 8 - 8) = 10.79158 eV 1 --> A
**************************************************************************
**************************************************************************
xk=( -0.16667, 0.08333, -0.00000 )
Band symmetry, C_1 (1) point group:
e( 1 - 1) = -5.60505 eV 1 --> A
e( 2 - 2) = 5.14890 eV 1 --> A
e( 3 - 3) = 5.65413 eV 1 --> A
e( 4 - 4) = 6.00949 eV 1 --> A
e( 5 - 5) = 8.66586 eV 1 --> A
e( 6 - 6) = 9.21023 eV 1 --> A
e( 7 - 7) = 9.29015 eV 1 --> A
e( 8 - 8) = 10.49393 eV 1 --> A
**************************************************************************
**************************************************************************
xk=( -0.13333, 0.06667, 0.00000 )
Band symmetry, C_1 (1) point group:
e( 1 - 1) = -5.65959 eV 1 --> A
e( 2 - 2) = 5.46223 eV 1 --> A
e( 3 - 3) = 5.83362 eV 1 --> A
e( 4 - 4) = 6.07876 eV 1 --> A
e( 5 - 5) = 8.69915 eV 1 --> A
e( 6 - 6) = 9.10157 eV 1 --> A
e( 7 - 7) = 9.12264 eV 1 --> A
e( 8 - 8) = 10.19511 eV 1 --> A
**************************************************************************
**************************************************************************
xk=( -0.10000, 0.05000, 0.00000 )
Band symmetry, C_1 (1) point group:
e( 1 - 1) = -5.70209 eV 1 --> A
e( 2 - 2) = 5.74816 eV 1 --> A
e( 3 - 3) = 5.98738 eV 1 --> A
e( 4 - 4) = 6.13477 eV 1 --> A
e( 5 - 5) = 8.72957 eV 1 --> A
e( 6 - 6) = 8.98040 eV 1 --> A
e( 7 - 7) = 8.99377 eV 1 --> A
e( 8 - 8) = 9.92899 eV 1 --> A
**************************************************************************
**************************************************************************
xk=( -0.06667, 0.03333, -0.00000 )
Band symmetry, C_1 (1) point group:
e( 1 - 1) = -5.73249 eV 1 --> A
e( 2 - 2) = 5.98701 eV 1 --> A
e( 3 - 3) = 6.10700 eV 1 --> A
e( 4 - 4) = 6.17611 eV 1 --> A
e( 5 - 5) = 8.75409 eV 1 --> A
e( 6 - 6) = 8.87029 eV 1 --> A
e( 7 - 7) = 8.89045 eV 1 --> A
e( 8 - 8) = 9.72373 eV 1 --> A
**************************************************************************
**************************************************************************
xk=( -0.03333, 0.01667, -0.00000 )
Band symmetry, C_1 (1) point group:
e( 1 - 1) = -5.75074 eV 1 --> A
e( 2 - 2) = 6.15087 eV 1 --> A
e( 3 - 3) = 6.18361 eV 1 --> A
e( 4 - 4) = 6.20152 eV 1 --> A
e( 5 - 5) = 8.77004 eV 1 --> A
e( 6 - 6) = 8.79989 eV 1 --> A
e( 7 - 7) = 8.80820 eV 1 --> A
e( 8 - 8) = 9.59771 eV 1 --> A
**************************************************************************
**************************************************************************
xk=( 0.00000, 0.00000, 0.00000 )
point group T_d (-43m)
there are 5 classes
the character table:
E 8C3 3C2 6S4 6s_d
A_1 1.00 1.00 1.00 1.00 1.00
A_2 1.00 1.00 1.00 -1.00 -1.00
E 2.00 -1.00 2.00 0.00 0.00
T_1 3.00 0.00 -1.00 1.00 -1.00
T_2 3.00 0.00 -1.00 -1.00 1.00
the symmetry operations in each class and the name of the first element:
E 1
8C3 5 7 8 6 12 9 10 11
3C2 2 3 4
6S4 15 16 20 19 23 24
6s_d 13 14 17 18 21 22
Band symmetry, T_d (-43m) point group:
e( 1 - 1) = -5.75683 eV 1 --> A_1 G_1 P_1
e( 2 - 4) = 6.21009 eV 3 --> T_2 G_15 P_4
e( 5 - 7) = 8.77558 eV 3 --> T_2 G_15 P_4
e( 8 - 8) = 9.55590 eV 1 --> A_1 G_1 P_1
**************************************************************************
**************************************************************************
xk=( -0.03333, 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 3
s_v' 4
Band symmetry, C_2v (mm2) point group:
e( 1 - 1) = -5.75196 eV 1 --> A_1 D_1 S_1
e( 2 - 2) = 6.17650 eV 1 --> A_1 D_1 S_1
e( 3 - 4) = 6.18894 eV 2 --> B_1 D_3 S_3
e( 3 - 4) = 6.18894 eV 2 --> B_2 D_4 S_4
e( 5 - 5) = 8.76342 eV 1 --> A_1 D_1 S_1
e( 6 - 7) = 8.80271 eV 2 --> B_1 D_3 S_3
e( 6 - 7) = 8.80271 eV 2 --> B_2 D_4 S_4
e( 8 - 8) = 9.58882 eV 1 --> A_1 D_1 S_1
**************************************************************************
**************************************************************************
xk=( -0.06667, 0.00000, 0.00000 )
Band symmetry, C_2v (mm2) point group:
e( 1 - 1) = -5.73735 eV 1 --> A_1 D_1 S_1
e( 2 - 2) = 6.07966 eV 1 --> A_1 D_1 S_1
e( 3 - 4) = 6.12814 eV 2 --> B_1 D_3 S_3
e( 3 - 4) = 6.12814 eV 2 --> B_2 D_4 S_4
e( 5 - 5) = 8.72760 eV 1 --> A_1 D_1 S_1
e( 6 - 7) = 8.88147 eV 2 --> B_1 D_3 S_3
e( 6 - 7) = 8.88147 eV 2 --> B_2 D_4 S_4
e( 8 - 8) = 9.68305 eV 1 --> A_1 D_1 S_1
**************************************************************************
**************************************************************************
xk=( -0.10000, 0.00000, 0.00000 )
Band symmetry, C_2v (mm2) point group:
e( 1 - 1) = -5.71301 eV 1 --> A_1 D_1 S_1
e( 2 - 2) = 5.92944 eV 1 --> A_1 D_1 S_1
e( 3 - 4) = 6.03435 eV 2 --> B_1 D_3 S_3
e( 3 - 4) = 6.03435 eV 2 --> B_2 D_4 S_4
e( 5 - 5) = 8.67000 eV 1 --> A_1 D_1 S_1
e( 6 - 7) = 9.00514 eV 2 --> B_1 D_3 S_3
e( 6 - 7) = 9.00514 eV 2 --> B_2 D_4 S_4
e( 8 - 8) = 9.82671 eV 1 --> A_1 D_1 S_1
**************************************************************************
**************************************************************************
xk=( -0.13333, 0.00000, 0.00000 )
Band symmetry, C_2v (mm2) point group:
e( 1 - 1) = -5.67896 eV 1 --> A_1 D_1 S_1
e( 2 - 2) = 5.73768 eV 1 --> A_1 D_1 S_1
e( 3 - 4) = 5.91577 eV 2 --> B_1 D_3 S_3
e( 3 - 4) = 5.91577 eV 2 --> B_2 D_4 S_4
e( 5 - 5) = 8.59338 eV 1 --> A_1 D_1 S_1
e( 6 - 7) = 9.16546 eV 2 --> B_1 D_3 S_3
e( 6 - 7) = 9.16546 eV 2 --> B_2 D_4 S_4
e( 8 - 8) = 10.00405 eV 1 --> A_1 D_1 S_1
**************************************************************************
**************************************************************************
xk=( -0.16667, 0.00000, 0.00000 )
Band symmetry, C_2v (mm2) point group:
e( 1 - 1) = -5.63522 eV 1 --> A_1 D_1 S_1
e( 2 - 2) = 5.51513 eV 1 --> A_1 D_1 S_1
e( 3 - 4) = 5.78005 eV 2 --> B_1 D_3 S_3
e( 3 - 4) = 5.78005 eV 2 --> B_2 D_4 S_4
e( 5 - 5) = 8.50100 eV 1 --> A_1 D_1 S_1
e( 6 - 7) = 9.35467 eV 2 --> B_1 D_3 S_3
e( 6 - 7) = 9.35467 eV 2 --> B_2 D_4 S_4
e( 8 - 8) = 10.19711 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) = -5.58181 eV 1 --> A_1 D_1 S_1
e( 2 - 2) = 5.27033 eV 1 --> A_1 D_1 S_1
e( 3 - 4) = 5.63345 eV 2 --> B_1 D_3 S_3
e( 3 - 4) = 5.63345 eV 2 --> B_2 D_4 S_4
e( 5 - 5) = 8.39632 eV 1 --> A_1 D_1 S_1
e( 6 - 7) = 9.56642 eV 2 --> B_1 D_3 S_3
e( 6 - 7) = 9.56642 eV 2 --> B_2 D_4 S_4
e( 8 - 8) = 10.38475 eV 1 --> A_1 D_1 S_1
**************************************************************************
**************************************************************************
xk=( -0.23333, 0.00000, 0.00000 )
Band symmetry, C_2v (mm2) point group:
e( 1 - 1) = -5.51877 eV 1 --> A_1 D_1 S_1
e( 2 - 2) = 5.00955 eV 1 --> A_1 D_1 S_1
e( 3 - 4) = 5.48075 eV 2 --> B_1 D_3 S_3
e( 3 - 4) = 5.48075 eV 2 --> B_2 D_4 S_4
e( 5 - 5) = 8.28265 eV 1 --> A_1 D_1 S_1
e( 6 - 7) = 9.79580 eV 2 --> B_1 D_3 S_3
e( 6 - 7) = 9.79580 eV 2 --> B_2 D_4 S_4
e( 8 - 8) = 10.53936 eV 1 --> A_1 D_1 S_1
**************************************************************************
**************************************************************************
xk=( -0.26667, 0.00000, 0.00000 )
Band symmetry, C_2v (mm2) point group:
e( 1 - 1) = -5.44614 eV 1 --> A_1 D_1 S_1
e( 2 - 2) = 4.73728 eV 1 --> A_1 D_1 S_1
e( 3 - 4) = 5.32548 eV 2 --> B_1 D_3 S_3
e( 3 - 4) = 5.32548 eV 2 --> B_2 D_4 S_4
e( 5 - 5) = 8.16303 eV 1 --> A_1 D_1 S_1
e( 6 - 7) = 10.03916 eV 2 --> B_1 D_3 S_3
e( 6 - 7) = 10.03916 eV 2 --> B_2 D_4 S_4
e( 8 - 8) = 10.62613 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) = -5.36396 eV 1 --> A_1 D_1 S_1
e( 2 - 2) = 4.45671 eV 1 --> A_1 D_1 S_1
e( 3 - 4) = 5.17023 eV 2 --> B_1 D_3 S_3
e( 3 - 4) = 5.17023 eV 2 --> B_2 D_4 S_4
e( 5 - 5) = 8.04013 eV 1 --> A_1 D_1 S_1
e( 6 - 7) = 10.29375 eV 2 --> B_1 D_3 S_3
e( 6 - 7) = 10.29375 eV 2 --> B_2 D_4 S_4
e( 8 - 8) = 10.61550 eV 1 --> A_1 D_1 S_1
**************************************************************************
**************************************************************************
xk=( -0.33333, 0.00000, 0.00000 )
Band symmetry, C_2v (mm2) point group:
e( 1 - 1) = -5.27228 eV 1 --> A_1 D_1 S_1
e( 2 - 2) = 4.17011 eV 1 --> A_1 D_1 S_1
e( 3 - 4) = 5.01693 eV 2 --> B_1 D_3 S_3
e( 3 - 4) = 5.01693 eV 2 --> B_2 D_4 S_4
e( 5 - 5) = 7.91626 eV 1 --> A_1 D_1 S_1
e( 6 - 6) = 10.50602 eV 1 --> A_1 D_1 S_1
e( 7 - 8) = 10.55750 eV 2 --> B_1 D_3 S_3
e( 7 - 8) = 10.55750 eV 2 --> B_2 D_4 S_4
**************************************************************************
**************************************************************************
xk=( -0.36667, 0.00000, 0.00000 )
Band symmetry, C_2v (mm2) point group:
e( 1 - 1) = -5.17118 eV 1 --> A_1 D_1 S_1
e( 2 - 2) = 3.87908 eV 1 --> A_1 D_1 S_1
e( 3 - 4) = 4.86701 eV 2 --> B_1 D_3 S_3
e( 3 - 4) = 4.86701 eV 2 --> B_2 D_4 S_4
e( 5 - 5) = 7.79340 eV 1 --> A_1 D_1 S_1
e( 6 - 6) = 10.32368 eV 1 --> A_1 D_1 S_1
e( 7 - 8) = 10.82881 eV 2 --> B_1 D_3 S_3
e( 7 - 8) = 10.82881 eV 2 --> B_2 D_4 S_4
**************************************************************************
**************************************************************************
xk=( -0.40000, 0.00000, 0.00000 )
Band symmetry, C_2v (mm2) point group:
e( 1 - 1) = -5.06071 eV 1 --> A_1 D_1 S_1
e( 2 - 2) = 3.58486 eV 1 --> A_1 D_1 S_1
e( 3 - 4) = 4.72159 eV 2 --> B_1 D_3 S_3
e( 3 - 4) = 4.72159 eV 2 --> B_2 D_4 S_4
e( 5 - 5) = 7.67321 eV 1 --> A_1 D_1 S_1
e( 6 - 6) = 10.09866 eV 1 --> A_1 D_1 S_1
e( 7 - 8) = 11.10651 eV 2 --> B_1 D_3 S_3
e( 7 - 8) = 11.10651 eV 2 --> B_2 D_4 S_4
**************************************************************************
**************************************************************************
xk=( -0.43333, 0.00000, 0.00000 )
Band symmetry, C_2v (mm2) point group:
e( 1 - 1) = -4.94096 eV 1 --> A_1 D_1 S_1
e( 2 - 2) = 3.28833 eV 1 --> A_1 D_1 S_1
e( 3 - 4) = 4.58149 eV 2 --> B_1 D_3 S_3
e( 3 - 4) = 4.58149 eV 2 --> B_2 D_4 S_4
e( 5 - 5) = 7.55708 eV 1 --> A_1 D_1 S_1
e( 6 - 6) = 9.85250 eV 1 --> A_1 D_1 S_1
e( 7 - 8) = 11.38950 eV 2 --> B_1 D_3 S_3
e( 7 - 8) = 11.38950 eV 2 --> B_2 D_4 S_4
**************************************************************************
**************************************************************************
xk=( -0.46667, 0.00000, 0.00000 )
Band symmetry, C_2v (mm2) point group:
e( 1 - 1) = -4.81200 eV 1 --> A_1 D_1 S_1
e( 2 - 2) = 2.99023 eV 1 --> A_1 D_1 S_1
e( 3 - 4) = 4.44736 eV 2 --> B_1 D_3 S_3
e( 3 - 4) = 4.44736 eV 2 --> B_2 D_4 S_4
e( 5 - 5) = 7.44622 eV 1 --> A_1 D_1 S_1
e( 6 - 6) = 9.59856 eV 1 --> A_1 D_1 S_1
e( 7 - 8) = 11.67724 eV 2 --> B_1 D_3 S_3
e( 7 - 8) = 11.67724 eV 2 --> B_2 D_4 S_4
**************************************************************************
**************************************************************************
xk=( -0.50000, 0.00000, 0.00000 )
Band symmetry, C_2v (mm2) point group:
e( 1 - 1) = -4.67394 eV 1 --> A_1 D_1 S_1
e( 2 - 2) = 2.69112 eV 1 --> A_1 D_1 S_1
e( 3 - 4) = 4.31974 eV 2 --> B_1 D_3 S_3
e( 3 - 4) = 4.31974 eV 2 --> B_2 D_4 S_4
e( 5 - 5) = 7.34161 eV 1 --> A_1 D_1 S_1
e( 6 - 6) = 9.34487 eV 1 --> A_1 D_1 S_1
e( 7 - 8) = 11.96903 eV 2 --> B_1 D_3 S_3
e( 7 - 8) = 11.96903 eV 2 --> B_2 D_4 S_4
**************************************************************************
**************************************************************************
xk=( -0.53333, 0.00000, 0.00000 )
Band symmetry, C_2v (mm2) point group:
e( 1 - 1) = -4.52687 eV 1 --> A_1 D_1 S_1
e( 2 - 2) = 2.39151 eV 1 --> A_1 D_1 S_1
e( 3 - 4) = 4.19905 eV 2 --> B_1 D_3 S_3
e( 3 - 4) = 4.19905 eV 2 --> B_2 D_4 S_4
e( 5 - 5) = 7.24411 eV 1 --> A_1 D_1 S_1
e( 6 - 6) = 9.09640 eV 1 --> A_1 D_1 S_1
e( 7 - 8) = 12.26440 eV 2 --> B_1 D_3 S_3
e( 7 - 8) = 12.26440 eV 2 --> B_2 D_4 S_4
**************************************************************************
**************************************************************************
xk=( -0.56667, 0.00000, 0.00000 )
Band symmetry, C_2v (mm2) point group:
e( 1 - 1) = -4.37092 eV 1 --> A_1 D_1 S_1
e( 2 - 2) = 2.09189 eV 1 --> A_1 D_1 S_1
e( 3 - 4) = 4.08566 eV 2 --> B_1 D_3 S_3
e( 3 - 4) = 4.08566 eV 2 --> B_2 D_4 S_4
e( 5 - 5) = 7.15443 eV 1 --> A_1 D_1 S_1
e( 6 - 6) = 8.85646 eV 1 --> A_1 D_1 S_1
e( 7 - 8) = 12.56304 eV 2 --> B_1 D_3 S_3
e( 7 - 8) = 12.56304 eV 2 --> B_2 D_4 S_4
**************************************************************************
**************************************************************************
xk=( -0.60000, 0.00000, 0.00000 )
Band symmetry, C_2v (mm2) point group:
e( 1 - 1) = -4.20620 eV 1 --> A_1 D_1 S_1
e( 2 - 2) = 1.79264 eV 1 --> A_1 D_1 S_1
e( 3 - 4) = 3.97982 eV 2 --> B_1 D_3 S_3
e( 3 - 4) = 3.97982 eV 2 --> B_2 D_4 S_4
e( 5 - 5) = 7.07325 eV 1 --> A_1 D_1 S_1
e( 6 - 6) = 8.62690 eV 1 --> A_1 D_1 S_1
e( 7 - 8) = 12.86440 eV 2 --> B_1 D_3 S_3
e( 7 - 8) = 12.86440 eV 2 --> B_2 D_4 S_4
**************************************************************************
**************************************************************************
xk=( -0.63333, 0.00000, 0.00000 )
Band symmetry, C_2v (mm2) point group:
e( 1 - 1) = -4.03285 eV 1 --> A_1 D_1 S_1
e( 2 - 2) = 1.49426 eV 1 --> A_1 D_1 S_1
e( 3 - 4) = 3.88179 eV 2 --> B_1 D_3 S_3
e( 3 - 4) = 3.88179 eV 2 --> B_2 D_4 S_4
e( 5 - 5) = 7.00115 eV 1 --> A_1 D_1 S_1
e( 6 - 6) = 8.40926 eV 1 --> A_1 D_1 S_1
e( 7 - 8) = 13.16862 eV 2 --> B_1 D_3 S_3
e( 7 - 8) = 13.16862 eV 2 --> B_2 D_4 S_4
**************************************************************************
**************************************************************************
xk=( -0.66667, 0.00000, 0.00000 )
Band symmetry, C_2v (mm2) point group:
e( 1 - 1) = -3.85103 eV 1 --> A_1 D_1 S_1
e( 2 - 2) = 1.19714 eV 1 --> A_1 D_1 S_1
e( 3 - 4) = 3.79176 eV 2 --> B_1 D_3 S_3
e( 3 - 4) = 3.79176 eV 2 --> B_2 D_4 S_4
e( 5 - 5) = 6.93860 eV 1 --> A_1 D_1 S_1
e( 6 - 6) = 8.20449 eV 1 --> A_1 D_1 S_1
e( 7 - 8) = 13.47534 eV 2 --> B_1 D_3 S_3
e( 7 - 8) = 13.47534 eV 2 --> B_2 D_4 S_4
**************************************************************************
**************************************************************************
xk=( -0.70000, 0.00000, 0.00000 )
Band symmetry, C_2v (mm2) point group:
e( 1 - 1) = -3.66089 eV 1 --> A_1 D_1 S_1
e( 2 - 2) = 0.90171 eV 1 --> A_1 D_1 S_1
e( 3 - 4) = 3.70988 eV 2 --> B_1 D_3 S_3
e( 3 - 4) = 3.70988 eV 2 --> B_2 D_4 S_4
e( 5 - 5) = 6.88603 eV 1 --> A_1 D_1 S_1