mirror of https://gitlab.com/QEF/q-e.git
1308 lines
56 KiB
Plaintext
1308 lines
56 KiB
Plaintext
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Program BANDS v.6.0 (svn rev. 13286) starts on 7Feb2017 at 15: 8:50
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Parallel version (MPI), running on 2 processors
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R & G space division: proc/nbgrp/npool/nimage = 2
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Reading data from directory:
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/home/pietro/espresso-svn/tempdir/si.save
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Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
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IMPORTANT: XC functional enforced from input :
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Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
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Any further DFT definition will be discarded
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Please, verify this is what you really want
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Parallelization info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Min 126 126 45 1365 1365 304
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Max 127 127 46 1368 1368 305
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Sum 253 253 91 2733 2733 609
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high-symmetry point: 0.5000 0.5000 0.5000 x coordinate 0.0000
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high-symmetry point: 0.0000 0.0000 0.0000 x coordinate 0.8660
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high-symmetry point: 0.0000 1.0000 0.0000 x coordinate 1.8660
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high-symmetry point: 1.0000 1.0000 0.0000 x coordinate 1.8660
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high-symmetry point: 0.0000 0.0000 0.0000 x coordinate 3.2802
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Plottable bands (eV) written to file sibands.dat.gnu
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Bands written to file sibands.dat
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**************************************************************************
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xk=( 0.50000, 0.50000, 0.50000 )
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zone border point and non-symmorphic group
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symmetry decomposition not available
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**************************************************************************
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**************************************************************************
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xk=( 0.47500, 0.47500, 0.47500 )
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point group C_3v (3m)
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there are 3 classes
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the character table:
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E 2C3 3s_v
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A_1 1.00 1.00 1.00
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A_2 1.00 1.00 -1.00
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E 2.00 -1.00 0.00
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the symmetry operations in each class and the name of the first element:
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E 1
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2C3 2 3
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3s_v 4 5 6
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Band symmetry, C_3v (3m) point group:
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e( 1 - 1) = -3.45529 eV 1 --> A_1 L_1
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e( 2 - 2) = -0.76897 eV 1 --> A_1 L_1
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e( 3 - 4) = 5.03350 eV 2 --> E L_3
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e( 5 - 5) = 7.81898 eV 1 --> A_1 L_1
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e( 6 - 7) = 9.60218 eV 2 --> E L_3
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e( 8 - 8) = 13.84628 eV 1 --> A_1 L_1
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**************************************************************************
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**************************************************************************
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xk=( 0.45000, 0.45000, 0.45000 )
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Band symmetry, C_3v (3m) point group:
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e( 1 - 1) = -3.55882 eV 1 --> A_1 L_1
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e( 2 - 2) = -0.61807 eV 1 --> A_1 L_1
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e( 3 - 4) = 5.04724 eV 2 --> E L_3
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e( 5 - 5) = 7.84021 eV 1 --> A_1 L_1
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e( 6 - 7) = 9.61810 eV 2 --> E L_3
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e( 8 - 8) = 13.87126 eV 1 --> A_1 L_1
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**************************************************************************
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**************************************************************************
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xk=( 0.42500, 0.42500, 0.42500 )
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Band symmetry, C_3v (3m) point group:
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e( 1 - 1) = -3.71224 eV 1 --> A_1 L_1
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e( 2 - 2) = -0.39001 eV 1 --> A_1 L_1
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e( 3 - 4) = 5.06976 eV 2 --> E L_3
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e( 5 - 5) = 7.86510 eV 1 --> A_1 L_1
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e( 6 - 7) = 9.64329 eV 2 --> E L_3
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e( 8 - 8) = 13.90965 eV 1 --> A_1 L_1
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**************************************************************************
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**************************************************************************
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xk=( 0.40000, 0.40000, 0.40000 )
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Band symmetry, C_3v (3m) point group:
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e( 1 - 1) = -3.89098 eV 1 --> A_1 L_1
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e( 2 - 2) = -0.10176 eV 1 --> A_1 L_1
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e( 3 - 4) = 5.10243 eV 2 --> E L_3
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e( 5 - 5) = 7.90028 eV 1 --> A_1 L_1
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e( 6 - 7) = 9.67884 eV 2 --> E L_3
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e( 8 - 8) = 13.95934 eV 1 --> A_1 L_1
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**************************************************************************
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**************************************************************************
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xk=( 0.37500, 0.37500, 0.37500 )
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Band symmetry, C_3v (3m) point group:
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e( 1 - 1) = -4.08492 eV 1 --> A_1 L_1
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e( 2 - 2) = 0.23041 eV 1 --> A_1 L_1
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e( 3 - 4) = 5.14319 eV 2 --> E L_3
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e( 5 - 5) = 7.94511 eV 1 --> A_1 L_1
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e( 6 - 7) = 9.71519 eV 2 --> E L_3
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e( 8 - 8) = 14.00974 eV 1 --> A_1 L_1
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**************************************************************************
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**************************************************************************
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xk=( 0.35000, 0.35000, 0.35000 )
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Band symmetry, C_3v (3m) point group:
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e( 1 - 1) = -4.28033 eV 1 --> A_1 L_1
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e( 2 - 2) = 0.59652 eV 1 --> A_1 L_1
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e( 3 - 4) = 5.19308 eV 2 --> E L_3
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e( 5 - 5) = 8.00201 eV 1 --> A_1 L_1
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e( 6 - 7) = 9.75230 eV 2 --> E L_3
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e( 8 - 8) = 14.04158 eV 1 --> A_1 L_1
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**************************************************************************
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**************************************************************************
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xk=( 0.32500, 0.32500, 0.32500 )
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Band symmetry, C_3v (3m) point group:
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e( 1 - 1) = -4.47336 eV 1 --> A_1 L_1
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e( 2 - 2) = 0.98939 eV 1 --> A_1 L_1
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e( 3 - 4) = 5.25169 eV 2 --> E L_3
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e( 5 - 5) = 8.06586 eV 1 --> A_1 L_1
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e( 6 - 7) = 9.78373 eV 2 --> E L_3
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e( 8 - 8) = 14.00693 eV 1 --> A_1 L_1
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**************************************************************************
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**************************************************************************
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xk=( 0.30000, 0.30000, 0.30000 )
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Band symmetry, C_3v (3m) point group:
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e( 1 - 1) = -4.65923 eV 1 --> A_1 L_1
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e( 2 - 2) = 1.40426 eV 1 --> A_1 L_1
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e( 3 - 4) = 5.31880 eV 2 --> E L_3
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e( 5 - 5) = 8.13849 eV 1 --> A_1 L_1
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e( 6 - 7) = 9.80320 eV 2 --> E L_3
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e( 8 - 8) = 13.84469 eV 1 --> A_1 L_1
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**************************************************************************
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**************************************************************************
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xk=( 0.27500, 0.27500, 0.27500 )
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Band symmetry, C_3v (3m) point group:
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e( 1 - 1) = -4.83513 eV 1 --> A_1 L_1
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e( 2 - 2) = 1.83744 eV 1 --> A_1 L_1
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e( 3 - 4) = 5.39399 eV 2 --> E L_3
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e( 5 - 5) = 8.21917 eV 1 --> A_1 L_1
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e( 6 - 7) = 9.80340 eV 2 --> E L_3
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e( 8 - 8) = 13.54882 eV 1 --> A_1 L_1
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**************************************************************************
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**************************************************************************
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xk=( 0.25000, 0.25000, 0.25000 )
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Band symmetry, C_3v (3m) point group:
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e( 1 - 1) = -4.99811 eV 1 --> A_1 L_1
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e( 2 - 2) = 2.28796 eV 1 --> A_1 L_1
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e( 3 - 4) = 5.47555 eV 2 --> E L_3
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e( 5 - 5) = 8.30628 eV 1 --> A_1 L_1
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e( 6 - 7) = 9.77634 eV 2 --> E L_3
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e( 8 - 8) = 13.17320 eV 1 --> A_1 L_1
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**************************************************************************
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**************************************************************************
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xk=( 0.22500, 0.22500, 0.22500 )
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Band symmetry, C_3v (3m) point group:
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e( 1 - 1) = -5.14895 eV 1 --> A_1 L_1
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e( 2 - 2) = 2.75123 eV 1 --> A_1 L_1
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e( 3 - 4) = 5.56507 eV 2 --> E L_3
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e( 5 - 5) = 8.40370 eV 1 --> A_1 L_1
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e( 6 - 7) = 9.72153 eV 2 --> E L_3
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e( 8 - 8) = 12.76245 eV 1 --> A_1 L_1
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**************************************************************************
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**************************************************************************
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xk=( 0.20000, 0.20000, 0.20000 )
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Band symmetry, C_3v (3m) point group:
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e( 1 - 1) = -5.28483 eV 1 --> A_1 L_1
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e( 2 - 2) = 3.22191 eV 1 --> A_1 L_1
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e( 3 - 4) = 5.65990 eV 2 --> E L_3
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e( 5 - 5) = 8.50378 eV 1 --> A_1 L_1
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e( 6 - 7) = 9.63593 eV 2 --> E L_3
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e( 8 - 8) = 12.33324 eV 1 --> A_1 L_1
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**************************************************************************
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**************************************************************************
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xk=( 0.17500, 0.17500, 0.17500 )
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Band symmetry, C_3v (3m) point group:
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e( 1 - 1) = -5.40730 eV 1 --> A_1 L_1
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e( 2 - 2) = 3.69745 eV 1 --> A_1 L_1
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e( 3 - 4) = 5.75826 eV 2 --> E L_3
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e( 5 - 5) = 8.59904 eV 1 --> A_1 L_1
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e( 6 - 7) = 9.52322 eV 2 --> E L_3
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e( 8 - 8) = 11.89508 eV 1 --> A_1 L_1
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**************************************************************************
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**************************************************************************
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xk=( 0.15000, 0.15000, 0.15000 )
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Band symmetry, C_3v (3m) point group:
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e( 1 - 1) = -5.51337 eV 1 --> A_1 L_1
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e( 2 - 2) = 4.17471 eV 1 --> A_1 L_1
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e( 3 - 4) = 5.85835 eV 2 --> E L_3
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e( 5 - 5) = 8.69192 eV 1 --> A_1 L_1
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e( 6 - 7) = 9.39341 eV 2 --> E L_3
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e( 8 - 8) = 11.45577 eV 1 --> A_1 L_1
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**************************************************************************
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**************************************************************************
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xk=( 0.12500, 0.12500, 0.12500 )
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Band symmetry, C_3v (3m) point group:
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e( 1 - 1) = -5.60389 eV 1 --> A_1 L_1
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e( 2 - 2) = 4.64675 eV 1 --> A_1 L_1
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e( 3 - 4) = 5.95681 eV 2 --> E L_3
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e( 5 - 5) = 8.77818 eV 1 --> A_1 L_1
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e( 6 - 7) = 9.25522 eV 2 --> E L_3
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e( 8 - 8) = 11.02357 eV 1 --> A_1 L_1
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**************************************************************************
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**************************************************************************
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xk=( 0.10000, 0.10000, 0.10000 )
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Band symmetry, C_3v (3m) point group:
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e( 1 - 1) = -5.67829 eV 1 --> A_1 L_1
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e( 2 - 2) = 5.10376 eV 1 --> A_1 L_1
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e( 3 - 4) = 6.04960 eV 2 --> E L_3
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e( 5 - 5) = 8.84762 eV 1 --> A_1 L_1
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e( 6 - 7) = 9.12047 eV 2 --> E L_3
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e( 8 - 8) = 10.61160 eV 1 --> A_1 L_1
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**************************************************************************
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**************************************************************************
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xk=( 0.07500, 0.07500, 0.07500 )
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Band symmetry, C_3v (3m) point group:
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e( 1 - 1) = -5.73635 eV 1 --> A_1 L_1
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e( 2 - 2) = 5.52939 eV 1 --> A_1 L_1
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e( 3 - 4) = 6.13156 eV 2 --> E L_3
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e( 5 - 5) = 8.88808 eV 1 --> A_1 L_1
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e( 6 - 7) = 9.00016 eV 2 --> E L_3
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e( 8 - 8) = 10.24287 eV 1 --> A_1 L_1
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**************************************************************************
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**************************************************************************
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xk=( 0.05000, 0.05000, 0.05000 )
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Band symmetry, C_3v (3m) point group:
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e( 1 - 1) = -5.77691 eV 1 --> A_1 L_1
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e( 2 - 2) = 5.89608 eV 1 --> A_1 L_1
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e( 3 - 4) = 6.19784 eV 2 --> E L_3
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e( 5 - 5) = 8.88612 eV 1 --> A_1 L_1
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e( 6 - 7) = 8.90509 eV 2 --> E L_3
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e( 8 - 8) = 9.95336 eV 1 --> A_1 L_1
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**************************************************************************
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**************************************************************************
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xk=( 0.02500, 0.02500, 0.02500 )
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Band symmetry, C_3v (3m) point group:
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e( 1 - 1) = -5.80189 eV 1 --> A_1 L_1
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e( 2 - 2) = 6.15681 eV 1 --> A_1 L_1
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e( 3 - 4) = 6.24018 eV 2 --> E L_3
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e( 5 - 6) = 8.84340 eV 2 --> E L_3
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e( 7 - 7) = 8.84744 eV 1 --> A_1 L_1
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e( 8 - 8) = 9.77848 eV 1 --> A_1 L_1
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**************************************************************************
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**************************************************************************
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xk=( 0.00000, 0.00000, 0.00000 )
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point group O_h (m-3m)
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there are 10 classes
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the character table:
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E 8C3 3C2 6C4 6C2' i 8S6 3s_h 6S4 6s_d
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A_1g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00
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A_2g 1.00 1.00 1.00 -1.00 -1.00 1.00 1.00 1.00 -1.00 -1.00
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E_g 2.00 -1.00 2.00 0.00 0.00 2.00 -1.00 2.00 0.00 0.00
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T_1g 3.00 0.00 -1.00 1.00 -1.00 3.00 0.00 -1.00 1.00 -1.00
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T_2g 3.00 0.00 -1.00 -1.00 1.00 3.00 0.00 -1.00 -1.00 1.00
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A_1u 1.00 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00
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A_2u 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 1.00 1.00
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E_u 2.00 -1.00 2.00 0.00 0.00 -2.00 1.00 -2.00 0.00 0.00
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T_1u 3.00 0.00 -1.00 1.00 -1.00 -3.00 0.00 1.00 -1.00 1.00
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T_2u 3.00 0.00 -1.00 -1.00 1.00 -3.00 0.00 1.00 1.00 -1.00
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the symmetry operations in each class and the name of the first element:
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E 1
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8C3 17 19 20 18 24 21 22 23
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3C2 2 4 3
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6C4 7 8 15 16 12 11
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6C2' 5 6 14 13 10 9
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i 25
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8S6 41 43 44 42 48 45 46 47
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3s_h 26 28 27
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6S4 31 32 39 40 36 35
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6s_d 29 30 38 37 34 33
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Band symmetry, O_h (m-3m) point group:
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e( 1 - 1) = -5.80989 eV 1 --> A_1g G_1 G_1+
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e( 2 - 4) = 6.25489 eV 3 --> T_2g G_25' G_5+
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e( 5 - 7) = 8.82205 eV 3 --> T_1u G_15 G_4-
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e( 8 - 8) = 9.72317 eV 1 --> A_2u G_2' G_2-
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**************************************************************************
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**************************************************************************
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xk=( 0.00000, 0.05000, 0.00000 )
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point group C_4v (4mm)
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there are 5 classes
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the character table:
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E 2C4 C2 2s_v 2s_d
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A_1 1.00 1.00 1.00 1.00 1.00
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A_2 1.00 1.00 1.00 -1.00 -1.00
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B_1 1.00 -1.00 1.00 1.00 -1.00
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B_2 1.00 -1.00 1.00 -1.00 1.00
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E 2.00 0.00 -2.00 0.00 0.00
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the symmetry operations in each class and the name of the first element:
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E 1
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2C4 3 4
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C2 2
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2s_v 5 6
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2s_d 7 8
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Band symmetry, C_4v (4mm) point group:
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e( 1 - 1) = -5.79877 eV 1 --> A_1 G_1 D_1
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e( 2 - 2) = 6.18272 eV 1 --> B_2 G_4 D_2'
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e( 3 - 4) = 6.20628 eV 2 --> E G_5 D_5
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e( 5 - 5) = 8.79332 eV 1 --> A_1 G_1 D_1
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e( 6 - 7) = 8.88418 eV 2 --> E G_5 D_5
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e( 8 - 8) = 9.79325 eV 1 --> B_2 G_4 D_2'
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**************************************************************************
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**************************************************************************
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xk=( 0.00000, 0.10000, 0.00000 )
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Band symmetry, C_4v (4mm) point group:
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e( 1 - 1) = -5.76681 eV 1 --> A_1 G_1 D_1
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e( 2 - 2) = 5.98100 eV 1 --> B_2 G_4 D_2'
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e( 3 - 4) = 6.07224 eV 2 --> E G_5 D_5
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e( 5 - 5) = 8.71044 eV 1 --> A_1 G_1 D_1
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e( 6 - 7) = 9.05709 eV 2 --> E G_5 D_5
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e( 8 - 8) = 9.98378 eV 1 --> B_2 G_4 D_2'
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**************************************************************************
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**************************************************************************
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xk=( 0.00000, 0.15000, 0.00000 )
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Band symmetry, C_4v (4mm) point group:
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e( 1 - 1) = -5.71132 eV 1 --> A_1 G_1 D_1
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e( 2 - 2) = 5.68767 eV 1 --> B_2 G_4 D_2'
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e( 3 - 4) = 5.88211 eV 2 --> E G_5 D_5
|
|
e( 5 - 5) = 8.58333 eV 1 --> A_1 G_1 D_1
|
|
e( 6 - 7) = 9.31444 eV 2 --> E G_5 D_5
|
|
e( 8 - 8) = 10.24711 eV 1 --> B_2 G_4 D_2'
|
|
|
|
**************************************************************************
|
|
|
|
**************************************************************************
|
|
|
|
xk=( 0.00000, 0.20000, 0.00000 )
|
|
|
|
Band symmetry, C_4v (4mm) point group:
|
|
|
|
e( 1 - 1) = -5.63372 eV 1 --> A_1 G_1 D_1
|
|
e( 2 - 2) = 5.33389 eV 1 --> B_2 G_4 D_2'
|
|
e( 3 - 4) = 5.66013 eV 2 --> E G_5 D_5
|
|
e( 5 - 5) = 8.42383 eV 1 --> A_1 G_1 D_1
|
|
e( 6 - 7) = 9.63007 eV 2 --> E G_5 D_5
|
|
e( 8 - 8) = 10.51923 eV 1 --> B_2 G_4 D_2'
|
|
|
|
**************************************************************************
|
|
|
|
**************************************************************************
|
|
|
|
xk=( 0.00000, 0.25000, 0.00000 )
|
|
|
|
Band symmetry, C_4v (4mm) point group:
|
|
|
|
e( 1 - 1) = -5.53411 eV 1 --> A_1 G_1 D_1
|
|
e( 2 - 2) = 4.94241 eV 1 --> B_2 G_4 D_2'
|
|
e( 3 - 4) = 5.42416 eV 2 --> E G_5 D_5
|
|
e( 5 - 5) = 8.24395 eV 1 --> A_1 G_1 D_1
|
|
e( 6 - 7) = 9.98571 eV 2 --> E G_5 D_5
|
|
e( 8 - 8) = 10.70816 eV 1 --> B_2 G_4 D_2'
|
|
|
|
**************************************************************************
|
|
|
|
**************************************************************************
|
|
|
|
xk=( 0.00000, 0.30000, 0.00000 )
|
|
|
|
Band symmetry, C_4v (4mm) point group:
|
|
|
|
e( 1 - 1) = -5.41325 eV 1 --> A_1 G_1 D_1
|
|
e( 2 - 2) = 4.52654 eV 1 --> B_2 G_4 D_2'
|
|
e( 3 - 4) = 5.18587 eV 2 --> E G_5 D_5
|
|
e( 5 - 5) = 8.05161 eV 1 --> A_1 G_1 D_1
|
|
e( 6 - 7) = 10.36976 eV 2 --> E G_5 D_5
|
|
e( 8 - 8) = 10.70616 eV 1 --> B_2 G_4 D_2'
|
|
|
|
**************************************************************************
|
|
|
|
**************************************************************************
|
|
|
|
xk=( 0.00000, 0.35000, 0.00000 )
|
|
|
|
Band symmetry, C_4v (4mm) point group:
|
|
|
|
e( 1 - 1) = -5.27011 eV 1 --> A_1 G_1 D_1
|
|
e( 2 - 2) = 4.09646 eV 1 --> B_2 G_4 D_2'
|
|
e( 3 - 4) = 4.95183 eV 2 --> E G_5 D_5
|
|
e( 5 - 5) = 7.85970 eV 1 --> A_1 G_1 D_1
|
|
e( 6 - 6) = 10.48374 eV 1 --> B_2 G_4 D_2'
|
|
e( 7 - 8) = 10.77389 eV 2 --> E G_5 D_5
|
|
|
|
**************************************************************************
|
|
|
|
**************************************************************************
|
|
|
|
xk=( 0.00000, 0.40000, 0.00000 )
|
|
|
|
Band symmetry, C_4v (4mm) point group:
|
|
|
|
e( 1 - 1) = -5.10635 eV 1 --> A_1 G_1 D_1
|
|
e( 2 - 2) = 3.65285 eV 1 --> B_2 G_4 D_2'
|
|
e( 3 - 4) = 4.72660 eV 2 --> E G_5 D_5
|
|
e( 5 - 5) = 7.67236 eV 1 --> A_1 G_1 D_1
|
|
e( 6 - 6) = 10.13643 eV 1 --> B_2 G_4 D_2'
|
|
e( 7 - 8) = 11.18661 eV 2 --> E G_5 D_5
|
|
|
|
**************************************************************************
|
|
|
|
**************************************************************************
|
|
|
|
xk=( 0.00000, 0.45000, 0.00000 )
|
|
|
|
Band symmetry, C_4v (4mm) point group:
|
|
|
|
e( 1 - 1) = -4.91961 eV 1 --> A_1 G_1 D_1
|
|
e( 2 - 2) = 3.20657 eV 1 --> B_2 G_4 D_2'
|
|
e( 3 - 4) = 4.51416 eV 2 --> E G_5 D_5
|
|
e( 5 - 5) = 7.49534 eV 1 --> A_1 G_1 D_1
|
|
e( 6 - 6) = 9.74913 eV 1 --> B_2 G_4 D_2'
|
|
e( 7 - 8) = 11.61951 eV 2 --> E G_5 D_5
|
|
|
|
**************************************************************************
|
|
|
|
**************************************************************************
|
|
|
|
xk=( 0.00000, 0.50000, 0.00000 )
|
|
|
|
Band symmetry, C_4v (4mm) point group:
|
|
|
|
e( 1 - 1) = -4.71286 eV 1 --> A_1 G_1 D_1
|
|
e( 2 - 2) = 2.75637 eV 1 --> B_2 G_4 D_2'
|
|
e( 3 - 4) = 4.31609 eV 2 --> E G_5 D_5
|
|
e( 5 - 5) = 7.33158 eV 1 --> A_1 G_1 D_1
|
|
e( 6 - 6) = 9.35468 eV 1 --> B_2 G_4 D_2'
|
|
e( 7 - 8) = 12.05953 eV 2 --> E G_5 D_5
|
|
|
|
**************************************************************************
|
|
|
|
**************************************************************************
|
|
|
|
xk=( 0.00000, 0.55000, 0.00000 )
|
|
|
|
Band symmetry, C_4v (4mm) point group:
|
|
|
|
e( 1 - 1) = -4.48550 eV 1 --> A_1 G_1 D_1
|
|
e( 2 - 2) = 2.30419 eV 1 --> B_2 G_4 D_2'
|
|
e( 3 - 4) = 4.13399 eV 2 --> E G_5 D_5
|
|
e( 5 - 5) = 7.18437 eV 1 --> A_1 G_1 D_1
|
|
e( 6 - 6) = 8.97414 eV 1 --> B_2 G_4 D_2'
|
|
e( 7 - 8) = 12.50724 eV 2 --> E G_5 D_5
|
|
|
|
**************************************************************************
|
|
|
|
**************************************************************************
|
|
|
|
xk=( 0.00000, 0.60000, 0.00000 )
|
|
|
|
Band symmetry, C_4v (4mm) point group:
|
|
|
|
e( 1 - 1) = -4.23578 eV 1 --> A_1 G_1 D_1
|
|
e( 2 - 2) = 1.85168 eV 1 --> B_2 G_4 D_2'
|
|
e( 3 - 4) = 3.96936 eV 2 --> E G_5 D_5
|
|
e( 5 - 5) = 7.05650 eV 1 --> A_1 G_1 D_1
|
|
e( 6 - 6) = 8.61696 eV 1 --> B_2 G_4 D_2'
|
|
e( 7 - 8) = 12.96178 eV 2 --> E G_5 D_5
|
|
|
|
**************************************************************************
|
|
|
|
**************************************************************************
|
|
|
|
xk=( 0.00000, 0.65000, 0.00000 )
|
|
|
|
Band symmetry, C_4v (4mm) point group:
|
|
|
|
e( 1 - 1) = -3.96864 eV 1 --> A_1 G_1 D_1
|
|
e( 2 - 2) = 1.39763 eV 1 --> B_2 G_4 D_2'
|
|
e( 3 - 4) = 3.82185 eV 2 --> E G_5 D_5
|
|
e( 5 - 5) = 6.94915 eV 1 --> A_1 G_1 D_1
|
|
e( 6 - 6) = 8.28816 eV 1 --> B_2 G_4 D_2'
|
|
e( 7 - 8) = 13.41725 eV 2 --> E G_5 D_5
|
|
|
|
**************************************************************************
|
|
|
|
**************************************************************************
|
|
|
|
xk=( 0.00000, 0.70000, 0.00000 )
|
|
|
|
Band symmetry, C_4v (4mm) point group:
|
|
|
|
e( 1 - 1) = -3.68012 eV 1 --> A_1 G_1 D_1
|
|
e( 2 - 2) = 0.95015 eV 1 --> B_2 G_4 D_2'
|
|
e( 3 - 4) = 3.69360 eV 2 --> E G_5 D_5
|
|
e( 5 - 5) = 6.86544 eV 1 --> A_1 G_1 D_1
|
|
e( 6 - 6) = 7.99242 eV 1 --> B_2 G_4 D_2'
|
|
e( 7 - 8) = 13.88560 eV 2 --> E G_5 D_5
|
|
|
|
**************************************************************************
|
|
|
|
**************************************************************************
|
|
|
|
xk=( 0.00000, 0.75000, 0.00000 )
|
|
|
|
Band symmetry, C_4v (4mm) point group:
|
|
|
|
e( 1 - 1) = -3.37508 eV 1 --> A_1 G_1 D_1
|
|
e( 2 - 2) = 0.50678 eV 1 --> B_2 G_4 D_2'
|
|
e( 3 - 4) = 3.58483 eV 2 --> E G_5 D_5
|
|
e( 5 - 5) = 6.80561 eV 1 --> A_1 G_1 D_1
|
|
e( 6 - 6) = 7.72726 eV 1 --> B_2 G_4 D_2'
|
|
e( 7 - 8) = 14.35777 eV 2 --> E G_5 D_5
|
|
|
|
**************************************************************************
|
|
|
|
**************************************************************************
|
|
|
|
xk=( 0.00000, 0.80000, 0.00000 )
|
|
|
|
Band symmetry, C_4v (4mm) point group:
|
|
|
|
e( 1 - 1) = -3.05298 eV 1 --> A_1 G_1 D_1
|
|
e( 2 - 2) = 0.06829 eV 1 --> B_2 G_4 D_2'
|
|
e( 3 - 4) = 3.49478 eV 2 --> E G_5 D_5
|
|
e( 5 - 5) = 6.76567 eV 1 --> A_1 G_1 D_1
|
|
e( 6 - 6) = 7.49426 eV 1 --> B_2 G_4 D_2'
|
|
e( 7 - 8) = 14.82910 eV 2 --> E G_5 D_5
|
|
|
|
**************************************************************************
|
|
|
|
**************************************************************************
|
|
|
|
xk=( 0.00000, 0.85000, 0.00000 )
|
|
|
|
Band symmetry, C_4v (4mm) point group:
|
|
|
|
e( 1 - 1) = -2.71274 eV 1 --> A_1 G_1 D_1
|
|
e( 2 - 2) = -0.36262 eV 1 --> B_2 G_4 D_2'
|
|
e( 3 - 4) = 3.42451 eV 2 --> E G_5 D_5
|
|
e( 5 - 5) = 6.75558 eV 1 --> A_1 G_1 D_1
|
|
e( 6 - 6) = 7.29478 eV 1 --> B_2 G_4 D_2'
|
|
e( 7 - 8) = 15.30207 eV 2 --> E G_5 D_5
|
|
|
|
**************************************************************************
|
|
|
|
**************************************************************************
|
|
|
|
xk=( 0.00000, 0.90000, 0.00000 )
|
|
|
|
Band symmetry, C_4v (4mm) point group:
|
|
|
|
e( 1 - 1) = -2.35631 eV 1 --> A_1 G_1 D_1
|
|
e( 2 - 2) = -0.78668 eV 1 --> B_2 G_4 D_2'
|
|
e( 3 - 4) = 3.37380 eV 2 --> E G_5 D_5
|
|
e( 5 - 5) = 6.76912 eV 1 --> A_1 G_1 D_1
|
|
e( 6 - 6) = 7.12853 eV 1 --> B_2 G_4 D_2'
|
|
e( 7 - 8) = 15.76318 eV 2 --> E G_5 D_5
|
|
|
|
**************************************************************************
|
|
|
|
**************************************************************************
|
|
|
|
xk=( 0.00000, 0.95000, 0.00000 )
|
|
|
|
Band symmetry, C_4v (4mm) point group:
|
|
|
|
e( 1 - 1) = -1.98426 eV 1 --> A_1 G_1 D_1
|
|
e( 2 - 2) = -1.19822 eV 1 --> B_2 G_4 D_2'
|
|
e( 3 - 4) = 3.34351 eV 2 --> E G_5 D_5
|
|
e( 5 - 5) = 6.81424 eV 1 --> A_1 G_1 D_1
|
|
e( 6 - 6) = 6.99305 eV 1 --> B_2 G_4 D_2'
|
|
e( 7 - 8) = 16.18549 eV 2 --> E G_5 D_5
|
|
|
|
**************************************************************************
|
|
|
|
**************************************************************************
|
|
|
|
xk=( 0.00000, 1.00000, 0.00000 )
|
|
|
|
zone border point and non-symmorphic group
|
|
symmetry decomposition not available
|
|
|
|
**************************************************************************
|
|
|
|
**************************************************************************
|
|
|
|
xk=( 1.00000, 1.00000, 0.00000 )
|
|
|
|
zone border point and non-symmorphic group
|
|
symmetry decomposition not available
|
|
|
|
**************************************************************************
|
|
|
|
**************************************************************************
|
|
|
|
xk=( 0.96667, 0.96667, 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) = -1.60137 eV 1 --> A_1 D_1 S_1
|
|
e( 2 - 2) = -1.58726 eV 1 --> B_2 D_4 S_4
|
|
e( 3 - 3) = 3.26453 eV 1 --> A_1 D_1 S_1
|
|
e( 4 - 4) = 3.34141 eV 1 --> A_2 D_2 S_2
|
|
e( 5 - 5) = 6.89783 eV 1 --> B_2 D_4 S_4
|
|
e( 6 - 6) = 6.98945 eV 1 --> A_1 D_1 S_1
|
|
e( 7 - 7) = 16.30323 eV 1 --> B_1 D_3 S_3
|
|
e( 8 - 8) = 16.34768 eV 1 --> B_2 D_4 S_4
|
|
|
|
**************************************************************************
|
|
|
|
**************************************************************************
|
|
|
|
xk=( 0.93333, 0.93333, 0.00000 )
|
|
|
|
Band symmetry, C_2v (mm2) point group:
|
|
|
|
e( 1 - 1) = -1.61284 eV 1 --> A_1 D_1 S_1
|
|
e( 2 - 2) = -1.55554 eV 1 --> B_2 D_4 S_4
|
|
e( 3 - 3) = 3.08081 eV 1 --> A_1 D_1 S_1
|
|
e( 4 - 4) = 3.36540 eV 1 --> A_2 D_2 S_2
|
|
e( 5 - 5) = 6.92552 eV 1 --> B_2 D_4 S_4
|
|
e( 6 - 6) = 7.26997 eV 1 --> A_1 D_1 S_1
|
|
e( 7 - 7) = 16.03408 eV 1 --> B_1 D_3 S_3
|
|
e( 8 - 8) = 16.18333 eV 1 --> B_2 D_4 S_4
|
|
|
|
**************************************************************************
|
|
|
|
**************************************************************************
|
|
|
|
xk=( 0.90000, 0.90000, 0.00000 )
|
|
|
|
Band symmetry, C_2v (mm2) point group:
|
|
|
|
e( 1 - 1) = -1.63507 eV 1 --> A_1 D_1 S_1
|
|
e( 2 - 2) = -1.50298 eV 1 --> B_2 D_4 S_4
|
|
e( 3 - 3) = 2.83020 eV 1 --> A_1 D_1 S_1
|
|
e( 4 - 4) = 3.40517 eV 1 --> A_2 D_2 S_2
|
|
e( 5 - 5) = 6.97105 eV 1 --> B_2 D_4 S_4
|
|
e( 6 - 6) = 7.68400 eV 1 --> A_1 D_1 S_1
|
|
e( 7 - 7) = 15.66969 eV 1 --> B_1 D_3 S_3
|
|
e( 8 - 8) = 15.94292 eV 1 --> B_2 D_4 S_4
|
|
|
|
**************************************************************************
|
|
|
|
**************************************************************************
|
|
|
|
xk=( 0.86667, 0.86667, 0.00000 )
|
|
|
|
Band symmetry, C_2v (mm2) point group:
|
|
|
|
e( 1 - 1) = -1.67209 eV 1 --> A_1 D_1 S_1
|
|
e( 2 - 2) = -1.42901 eV 1 --> B_2 D_4 S_4
|
|
e( 3 - 3) = 2.55791 eV 1 --> A_1 D_1 S_1
|
|
e( 4 - 4) = 3.46059 eV 1 --> A_2 D_2 S_2
|
|
e( 5 - 5) = 7.03514 eV 1 --> B_2 D_4 S_4
|
|
e( 6 - 6) = 8.18932 eV 1 --> A_1 D_1 S_1
|
|
e( 7 - 7) = 15.26297 eV 1 --> B_1 D_3 S_3
|
|
e( 8 - 8) = 15.65502 eV 1 --> B_2 D_4 S_4
|
|
|
|
**************************************************************************
|
|
|
|
**************************************************************************
|
|
|
|
xk=( 0.83333, 0.83333, 0.00000 )
|
|
|
|
Band symmetry, C_2v (mm2) point group:
|
|
|
|
e( 1 - 1) = -1.72960 eV 1 --> A_1 D_1 S_1
|
|
e( 2 - 2) = -1.33615 eV 1 --> B_2 D_4 S_4
|
|
e( 3 - 3) = 2.29672 eV 1 --> A_1 D_1 S_1
|
|
e( 4 - 4) = 3.53057 eV 1 --> A_2 D_2 S_2
|
|
e( 5 - 5) = 7.11521 eV 1 --> B_2 D_4 S_4
|
|
e( 6 - 6) = 8.76045 eV 1 --> A_1 D_1 S_1
|
|
e( 7 - 7) = 14.83813 eV 1 --> B_1 D_3 S_3
|
|
e( 8 - 8) = 15.33862 eV 1 --> B_2 D_4 S_4
|
|
|
|
**************************************************************************
|
|
|
|
**************************************************************************
|
|
|
|
xk=( 0.80000, 0.80000, 0.00000 )
|
|
|
|
Band symmetry, C_2v (mm2) point group:
|
|
|
|
e( 1 - 1) = -1.81180 eV 1 --> A_1 D_1 S_1
|
|
e( 2 - 2) = -1.21825 eV 1 --> B_2 D_4 S_4
|
|
e( 3 - 3) = 2.07007 eV 1 --> A_1 D_1 S_1
|
|
e( 4 - 4) = 3.61647 eV 1 --> A_2 D_2 S_2
|
|
e( 5 - 5) = 7.21653 eV 1 --> B_2 D_4 S_4
|
|
e( 6 - 6) = 9.38142 eV 1 --> A_1 D_1 S_1
|
|
e( 7 - 7) = 14.41482 eV 1 --> B_1 D_3 S_3
|
|
e( 8 - 8) = 14.96861 eV 1 --> A_1 D_1 S_1
|
|
|
|
**************************************************************************
|
|
|
|
**************************************************************************
|
|
|
|
xk=( 0.76667, 0.76667, 0.00000 )
|
|
|
|
Band symmetry, C_2v (mm2) point group:
|
|
|
|
e( 1 - 1) = -1.92942 eV 1 --> A_1 D_1 S_1
|
|
e( 2 - 2) = -1.08153 eV 1 --> B_2 D_4 S_4
|
|
e( 3 - 3) = 1.89157 eV 1 --> A_1 D_1 S_1
|
|
e( 4 - 4) = 3.71571 eV 1 --> A_2 D_2 S_2
|
|
e( 5 - 5) = 7.33210 eV 1 --> B_2 D_4 S_4
|
|
e( 6 - 6) = 10.03352 eV 1 --> A_1 D_1 S_1
|
|
e( 7 - 7) = 13.98719 eV 1 --> B_1 D_3 S_3
|
|
e( 8 - 8) = 14.51973 eV 1 --> A_1 D_1 S_1
|
|
|
|
**************************************************************************
|
|
|
|
**************************************************************************
|
|
|
|
xk=( 0.73333, 0.73333, 0.00000 )
|
|
|
|
Band symmetry, C_2v (mm2) point group:
|
|
|
|
e( 1 - 1) = -2.07959 eV 1 --> A_1 D_1 S_1
|
|
e( 2 - 2) = -0.92386 eV 1 --> B_2 D_4 S_4
|
|
e( 3 - 3) = 1.77132 eV 1 --> A_1 D_1 S_1
|
|
e( 4 - 4) = 3.82880 eV 1 --> A_2 D_2 S_2
|
|
e( 5 - 5) = 7.46377 eV 1 --> B_2 D_4 S_4
|
|
e( 6 - 6) = 10.71021 eV 1 --> A_1 D_1 S_1
|
|
e( 7 - 7) = 13.57160 eV 1 --> B_1 D_3 S_3
|
|
e( 8 - 8) = 14.09283 eV 1 --> A_1 D_1 S_1
|
|
|
|
**************************************************************************
|
|
|
|
**************************************************************************
|
|
|
|
xk=( 0.70000, 0.70000, 0.00000 )
|
|
|
|
Band symmetry, C_2v (mm2) point group:
|
|
|
|
e( 1 - 1) = -2.26355 eV 1 --> A_1 D_1 S_1
|
|
e( 2 - 2) = -0.74585 eV 1 --> B_2 D_4 S_4
|
|
e( 3 - 3) = 1.71184 eV 1 --> A_1 D_1 S_1
|
|
e( 4 - 4) = 3.95444 eV 1 --> A_2 D_2 S_2
|
|
e( 5 - 5) = 7.60984 eV 1 --> B_2 D_4 S_4
|
|
e( 6 - 6) = 11.39200 eV 1 --> A_1 D_1 S_1
|
|
e( 7 - 7) = 13.16747 eV 1 --> B_1 D_3 S_3
|
|
e( 8 - 8) = 13.69667 eV 1 --> A_1 D_1 S_1
|
|
|
|
**************************************************************************
|
|
|
|
**************************************************************************
|
|
|
|
xk=( 0.66667, 0.66667, 0.00000 )
|
|
|
|
Band symmetry, C_2v (mm2) point group:
|
|
|
|
e( 1 - 1) = -2.47583 eV 1 --> A_1 D_1 S_1
|
|
e( 2 - 2) = -0.54578 eV 1 --> B_2 D_4 S_4
|
|
e( 3 - 3) = 1.71219 eV 1 --> A_1 D_1 S_1
|
|
e( 4 - 4) = 4.09207 eV 1 --> A_2 D_2 S_2
|
|
e( 5 - 5) = 7.77230 eV 1 --> B_2 D_4 S_4
|
|
e( 6 - 6) = 12.04537 eV 1 --> A_1 D_1 S_1
|
|
e( 7 - 7) = 12.77896 eV 1 --> B_1 D_3 S_3
|
|
e( 8 - 8) = 13.37418 eV 1 --> A_1 D_1 S_1
|
|
|
|
**************************************************************************
|
|
|
|
**************************************************************************
|
|
|
|
xk=( 0.63333, 0.63333, 0.00000 )
|
|
|
|
Band symmetry, C_2v (mm2) point group:
|
|
|
|
e( 1 - 1) = -2.71004 eV 1 --> A_1 D_1 S_1
|
|
e( 2 - 2) = -0.32681 eV 1 --> B_2 D_4 S_4
|
|
e( 3 - 3) = 1.76608 eV 1 --> A_1 D_1 S_1
|
|
e( 4 - 4) = 4.23954 eV 1 --> A_2 D_2 S_2
|
|
e( 5 - 5) = 7.94359 eV 1 --> B_2 D_4 S_4
|
|
e( 6 - 6) = 12.40390 eV 1 --> B_1 D_3 S_3
|
|
e( 7 - 7) = 12.43756 eV 1 --> A_1 D_1 S_1
|
|
e( 8 - 8) = 13.33826 eV 1 --> A_1 D_1 S_1
|
|
|
|
**************************************************************************
|
|
|
|
**************************************************************************
|
|
|
|
xk=( 0.60000, 0.60000, 0.00000 )
|
|
|
|
Band symmetry, C_2v (mm2) point group:
|
|
|
|
e( 1 - 1) = -2.95842 eV 1 --> A_1 D_1 S_1
|
|
e( 2 - 2) = -0.08443 eV 1 --> B_2 D_4 S_4
|
|
e( 3 - 3) = 1.86837 eV 1 --> A_1 D_1 S_1
|
|
e( 4 - 4) = 4.39570 eV 1 --> A_2 D_2 S_2
|
|
e( 5 - 5) = 8.12616 eV 1 --> B_2 D_4 S_4
|
|
e( 6 - 6) = 12.04665 eV 1 --> B_1 D_3 S_3
|
|
e( 7 - 7) = 12.30467 eV 1 --> A_1 D_1 S_1
|
|
e( 8 - 8) = 13.12049 eV 1 --> B_2 D_4 S_4
|
|
|
|
**************************************************************************
|
|
|
|
**************************************************************************
|
|
|
|
xk=( 0.56667, 0.56667, 0.00000 )
|
|
|
|
Band symmetry, C_2v (mm2) point group:
|
|
|
|
e( 1 - 1) = -3.21394 eV 1 --> A_1 D_1 S_1
|
|
e( 2 - 2) = 0.17524 eV 1 --> B_2 D_4 S_4
|
|
e( 3 - 3) = 2.01156 eV 1 --> A_1 D_1 S_1
|
|
e( 4 - 4) = 4.55889 eV 1 --> A_2 D_2 S_2
|
|
e( 5 - 5) = 8.31420 eV 1 --> B_2 D_4 S_4
|
|
e( 6 - 6) = 11.70613 eV 1 --> B_1 D_3 S_3
|
|
e( 7 - 7) = 12.00885 eV 1 --> A_1 D_1 S_1
|
|
e( 8 - 8) = 12.85861 eV 1 --> B_2 D_4 S_4
|
|
|
|
**************************************************************************
|
|
|
|
**************************************************************************
|
|
|
|
xk=( 0.53333, 0.53333, 0.00000 )
|
|
|
|
Band symmetry, C_2v (mm2) point group:
|
|
|
|
e( 1 - 1) = -3.47382 eV 1 --> A_1 D_1 S_1
|
|
e( 2 - 2) = 0.45444 eV 1 --> B_2 D_4 S_4
|
|
e( 3 - 3) = 2.18976 eV 1 --> A_1 D_1 S_1
|
|
e( 4 - 4) = 4.72642 eV 1 --> A_2 D_2 S_2
|
|
e( 5 - 5) = 8.50476 eV 1 --> B_2 D_4 S_4
|
|
e( 6 - 6) = 11.38128 eV 1 --> B_1 D_3 S_3
|
|
e( 7 - 7) = 11.69603 eV 1 --> A_1 D_1 S_1
|
|
e( 8 - 8) = 12.61898 eV 1 --> B_2 D_4 S_4
|
|
|
|
**************************************************************************
|
|
|
|
**************************************************************************
|
|
|
|
xk=( 0.50000, 0.50000, 0.00000 )
|
|
|
|
Band symmetry, C_2v (mm2) point group:
|
|
|
|
e( 1 - 1) = -3.72767 eV 1 --> A_1 D_1 S_1
|
|
e( 2 - 2) = 0.75397 eV 1 --> B_2 D_4 S_4
|
|
e( 3 - 3) = 2.39873 eV 1 --> A_1 D_1 S_1
|
|
e( 4 - 4) = 4.89637 eV 1 --> A_2 D_2 S_2
|
|
e( 5 - 5) = 8.69308 eV 1 --> B_2 D_4 S_4
|
|
e( 6 - 6) = 11.07535 eV 1 --> B_1 D_3 S_3
|
|
e( 7 - 7) = 11.39195 eV 1 --> A_1 D_1 S_1
|
|
e( 8 - 8) = 12.40832 eV 1 --> B_2 D_4 S_4
|
|
|
|
**************************************************************************
|
|
|
|
**************************************************************************
|
|
|
|
xk=( 0.46667, 0.46667, 0.00000 )
|
|
|
|
Band symmetry, C_2v (mm2) point group:
|
|
|
|
e( 1 - 1) = -3.97498 eV 1 --> A_1 D_1 S_1
|
|
e( 2 - 2) = 1.07221 eV 1 --> B_2 D_4 S_4
|
|
e( 3 - 3) = 2.63430 eV 1 --> A_1 D_1 S_1
|
|
e( 4 - 4) = 5.06585 eV 1 --> A_2 D_2 S_2
|
|
e( 5 - 5) = 8.87166 eV 1 --> B_2 D_4 S_4
|
|
e( 6 - 6) = 10.78773 eV 1 --> B_1 D_3 S_3
|
|
e( 7 - 7) = 11.10047 eV 1 --> A_1 D_1 S_1
|
|
e( 8 - 8) = 12.23116 eV 1 --> B_2 D_4 S_4
|
|
|
|
**************************************************************************
|
|
|
|
**************************************************************************
|
|
|
|
xk=( 0.43333, 0.43333, 0.00000 )
|
|
|
|
Band symmetry, C_2v (mm2) point group:
|
|
|
|
e( 1 - 1) = -4.21298 eV 1 --> A_1 D_1 S_1
|
|
e( 2 - 2) = 1.40926 eV 1 --> B_2 D_4 S_4
|
|
e( 3 - 3) = 2.89288 eV 1 --> A_1 D_1 S_1
|
|
e( 4 - 4) = 5.23192 eV 1 --> A_2 D_2 S_2
|
|
e( 5 - 5) = 9.03279 eV 1 --> B_2 D_4 S_4
|
|
e( 6 - 6) = 10.51943 eV 1 --> B_1 D_3 S_3
|
|
e( 7 - 7) = 10.82646 eV 1 --> A_1 D_1 S_1
|
|
e( 8 - 8) = 12.09322 eV 1 --> B_2 D_4 S_4
|
|
|
|
**************************************************************************
|
|
|
|
**************************************************************************
|
|
|
|
xk=( 0.40000, 0.40000, 0.00000 )
|
|
|
|
Band symmetry, C_2v (mm2) point group:
|
|
|
|
e( 1 - 1) = -4.43817 eV 1 --> A_1 D_1 S_1
|
|
e( 2 - 2) = 1.76602 eV 1 --> B_2 D_4 S_4
|
|
e( 3 - 3) = 3.17121 eV 1 --> A_1 D_1 S_1
|
|
e( 4 - 4) = 5.39166 eV 1 --> A_2 D_2 S_2
|
|
e( 5 - 5) = 9.16778 eV 1 --> B_2 D_4 S_4
|
|
e( 6 - 6) = 10.27129 eV 1 --> B_1 D_3 S_3
|
|
e( 7 - 7) = 10.57148 eV 1 --> A_1 D_1 S_1
|
|
e( 8 - 8) = 11.99749 eV 1 --> B_2 D_4 S_4
|
|
|
|
**************************************************************************
|
|
|
|
**************************************************************************
|
|
|
|
xk=( 0.36667, 0.36667, 0.00000 )
|
|
|
|
Band symmetry, C_2v (mm2) point group:
|
|
|
|
e( 1 - 1) = -4.64942 eV 1 --> A_1 D_1 S_1
|
|
e( 2 - 2) = 2.13837 eV 1 --> B_2 D_4 S_4
|
|
e( 3 - 3) = 3.46522 eV 1 --> A_1 D_1 S_1
|
|
e( 4 - 4) = 5.53922 eV 1 --> A_2 D_2 S_2
|
|
e( 5 - 5) = 9.26684 eV 1 --> B_2 D_4 S_4
|
|
e( 6 - 6) = 10.03965 eV 1 --> B_1 D_3 S_3
|
|
e( 7 - 7) = 10.32872 eV 1 --> A_1 D_1 S_1
|
|
e( 8 - 8) = 11.94192 eV 1 --> B_2 D_4 S_4
|
|
|
|
**************************************************************************
|
|
|
|
**************************************************************************
|
|
|
|
xk=( 0.33333, 0.33333, 0.00000 )
|
|
|
|
Band symmetry, C_2v (mm2) point group:
|
|
|
|
e( 1 - 1) = -4.84584 eV 1 --> A_1 D_1 S_1
|
|
e( 2 - 2) = 2.52720 eV 1 --> B_2 D_4 S_4
|
|
e( 3 - 3) = 3.77327 eV 1 --> A_1 D_1 S_1
|
|
e( 4 - 4) = 5.67707 eV 1 --> A_2 D_2 S_2
|
|
e( 5 - 5) = 9.32953 eV 1 --> B_2 D_4 S_4
|
|
e( 6 - 6) = 9.82891 eV 1 --> B_1 D_3 S_3
|
|
e( 7 - 7) = 10.10279 eV 1 --> A_1 D_1 S_1
|
|
e( 8 - 8) = 11.92255 eV 1 --> B_2 D_4 S_4
|
|
|
|
**************************************************************************
|
|
|
|
**************************************************************************
|
|
|
|
xk=( 0.30000, 0.30000, 0.00000 )
|
|
|
|
Band symmetry, C_2v (mm2) point group:
|
|
|
|
e( 1 - 1) = -5.02436 eV 1 --> A_1 D_1 S_1
|
|
e( 2 - 2) = 2.93304 eV 1 --> B_2 D_4 S_4
|
|
e( 3 - 3) = 4.09225 eV 1 --> A_1 D_1 S_1
|
|
e( 4 - 4) = 5.80158 eV 1 --> A_2 D_2 S_2
|
|
e( 5 - 5) = 9.35615 eV 1 --> B_2 D_4 S_4
|
|
e( 6 - 6) = 9.64161 eV 1 --> B_1 D_3 S_3
|
|
e( 7 - 7) = 9.89651 eV 1 --> A_1 D_1 S_1
|
|
e( 8 - 8) = 11.91655 eV 1 --> B_2 D_4 S_4
|
|
|
|
**************************************************************************
|
|
|
|
**************************************************************************
|
|
|
|
xk=( 0.26667, 0.26667, 0.00000 )
|
|
|
|
Band symmetry, C_2v (mm2) point group:
|
|
|
|
e( 1 - 1) = -5.18762 eV 1 --> A_1 D_1 S_1
|
|
e( 2 - 2) = 3.35158 eV 1 --> B_2 D_4 S_4
|
|
e( 3 - 3) = 4.41573 eV 1 --> A_1 D_1 S_1
|
|
e( 4 - 4) = 5.90904 eV 1 --> A_2 D_2 S_2
|
|
e( 5 - 5) = 9.35006 eV 1 --> B_2 D_4 S_4
|
|
e( 6 - 6) = 9.47003 eV 1 --> B_1 D_3 S_3
|
|
e( 7 - 7) = 9.70266 eV 1 --> A_1 D_1 S_1
|
|
e( 8 - 8) = 11.87796 eV 1 --> B_2 D_4 S_4
|
|
|
|
**************************************************************************
|
|
|
|
**************************************************************************
|
|
|
|
xk=( 0.23333, 0.23333, 0.00000 )
|
|
|
|
Band symmetry, C_2v (mm2) point group:
|
|
|
|
e( 1 - 1) = -5.33213 eV 1 --> A_1 D_1 S_1
|
|
e( 2 - 2) = 3.78376 eV 1 --> B_2 D_4 S_4
|
|
e( 3 - 3) = 4.73992 eV 1 --> A_1 D_1 S_1
|
|
e( 4 - 4) = 6.00033 eV 1 --> A_2 D_2 S_2
|
|
e( 5 - 5) = 9.31848 eV 1 --> B_1 D_3 S_3
|
|
e( 6 - 6) = 9.32399 eV 1 --> B_2 D_4 S_4
|
|
e( 7 - 7) = 9.52717 eV 1 --> A_1 D_1 S_1
|
|
e( 8 - 8) = 11.75314 eV 1 --> B_2 D_4 S_4
|
|
|
|
**************************************************************************
|
|
|
|
**************************************************************************
|
|
|
|
xk=( 0.20000, 0.20000, 0.00000 )
|
|
|
|
Band symmetry, C_2v (mm2) point group:
|
|
|
|
e( 1 - 1) = -5.45765 eV 1 --> A_1 D_1 S_1
|
|
e( 2 - 2) = 4.22376 eV 1 --> B_2 D_4 S_4
|
|
e( 3 - 3) = 5.05826 eV 1 --> A_1 D_1 S_1
|
|
e( 4 - 4) = 6.07498 eV 1 --> A_2 D_2 S_2
|
|
e( 5 - 5) = 9.18727 eV 1 --> B_1 D_3 S_3
|
|
e( 6 - 6) = 9.27870 eV 1 --> B_2 D_4 S_4
|
|
e( 7 - 7) = 9.36851 eV 1 --> A_1 D_1 S_1
|
|
e( 8 - 8) = 11.49913 eV 1 --> B_2 D_4 S_4
|
|
|
|
**************************************************************************
|
|
|
|
**************************************************************************
|
|
|
|
xk=( 0.16667, 0.16667, 0.00000 )
|
|
|
|
Band symmetry, C_2v (mm2) point group:
|
|
|
|
e( 1 - 1) = -5.56478 eV 1 --> A_1 D_1 S_1
|
|
e( 2 - 2) = 4.66614 eV 1 --> B_2 D_4 S_4
|
|
e( 3 - 3) = 5.36355 eV 1 --> A_1 D_1 S_1
|
|
e( 4 - 4) = 6.13486 eV 1 --> A_2 D_2 S_2
|
|
e( 5 - 5) = 9.07579 eV 1 --> B_1 D_3 S_3
|
|
e( 6 - 6) = 9.22425 eV 1 --> A_1 D_1 S_1
|
|
e( 7 - 7) = 9.22496 eV 1 --> B_2 D_4 S_4
|
|
e( 8 - 8) = 11.13533 eV 1 --> B_2 D_4 S_4
|
|
|
|
**************************************************************************
|
|
|
|
**************************************************************************
|
|
|
|
xk=( 0.13333, 0.13333, 0.00000 )
|
|
|
|
Band symmetry, C_2v (mm2) point group:
|
|
|
|
e( 1 - 1) = -5.65298 eV 1 --> A_1 D_1 S_1
|
|
e( 2 - 2) = 5.10258 eV 1 --> B_2 D_4 S_4
|
|
e( 3 - 3) = 5.64532 eV 1 --> A_1 D_1 S_1
|
|
e( 4 - 4) = 6.18087 eV 1 --> A_2 D_2 S_2
|
|
e( 5 - 5) = 8.98450 eV 1 --> B_1 D_3 S_3
|
|
e( 6 - 6) = 9.09572 eV 1 --> A_1 D_1 S_1
|
|
e( 7 - 7) = 9.16026 eV 1 --> B_2 D_4 S_4
|
|
e( 8 - 8) = 10.71945 eV 1 --> B_2 D_4 S_4
|
|
|
|
**************************************************************************
|
|
|
|
**************************************************************************
|
|
|
|
xk=( 0.10000, 0.10000, 0.00000 )
|
|
|
|
Band symmetry, C_2v (mm2) point group:
|
|
|
|
e( 1 - 1) = -5.72181 eV 1 --> A_1 D_1 S_1
|
|
e( 2 - 2) = 5.51805 eV 1 --> B_2 D_4 S_4
|
|
e( 3 - 3) = 5.89088 eV 1 --> A_1 D_1 S_1
|
|
e( 4 - 4) = 6.21456 eV 1 --> A_2 D_2 S_2
|
|
e( 5 - 5) = 8.91345 eV 1 --> B_1 D_3 S_3
|
|
e( 6 - 6) = 8.98563 eV 1 --> A_1 D_1 S_1
|
|
e( 7 - 7) = 9.08099 eV 1 --> B_2 D_4 S_4
|
|
e( 8 - 8) = 10.31679 eV 1 --> B_2 D_4 S_4
|
|
|
|
**************************************************************************
|
|
|
|
**************************************************************************
|
|
|
|
xk=( 0.06667, 0.06667, 0.00000 )
|
|
|
|
Band symmetry, C_2v (mm2) point group:
|
|
|
|
e( 1 - 1) = -5.77108 eV 1 --> A_1 D_1 S_1
|
|
e( 2 - 2) = 5.88437 eV 1 --> B_2 D_4 S_4
|
|
e( 3 - 3) = 6.08481 eV 1 --> A_1 D_1 S_1
|
|
e( 4 - 4) = 6.23740 eV 1 --> A_2 D_2 S_2
|
|
e( 5 - 5) = 8.86268 eV 1 --> B_1 D_3 S_3
|
|
e( 6 - 6) = 8.89866 eV 1 --> A_1 D_1 S_1
|
|
e( 7 - 7) = 8.98030 eV 1 --> B_2 D_4 S_4
|
|
e( 8 - 8) = 9.98984 eV 1 --> B_2 D_4 S_4
|
|
|
|
**************************************************************************
|
|
|
|
**************************************************************************
|
|
|
|
xk=( 0.03333, 0.03333, 0.00000 )
|
|
|
|
Band symmetry, C_2v (mm2) point group:
|
|
|
|
e( 1 - 1) = -5.80001 eV 1 --> A_1 D_1 S_1
|
|
e( 2 - 2) = 6.15326 eV 1 --> B_2 D_4 S_4
|
|
e( 3 - 3) = 6.21108 eV 1 --> A_1 D_1 S_1
|
|
e( 4 - 4) = 6.25059 eV 1 --> A_2 D_2 S_2
|
|
e( 5 - 5) = 8.83221 eV 1 --> B_1 D_3 S_3
|
|
e( 6 - 6) = 8.84212 eV 1 --> A_1 D_1 S_1
|
|
e( 7 - 7) = 8.87317 eV 1 --> B_2 D_4 S_4
|
|
e( 8 - 8) = 9.78820 eV 1 --> B_2 D_4 S_4
|
|
|
|
**************************************************************************
|
|
|
|
**************************************************************************
|
|
|
|
xk=( 0.00000, 0.00000, 0.00000 )
|
|
|
|
point group O_h (m-3m)
|
|
there are 10 classes
|
|
the character table:
|
|
|
|
E 8C3 3C2 6C4 6C2' i 8S6 3s_h 6S4 6s_d
|
|
A_1g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00
|
|
A_2g 1.00 1.00 1.00 -1.00 -1.00 1.00 1.00 1.00 -1.00 -1.00
|
|
E_g 2.00 -1.00 2.00 0.00 0.00 2.00 -1.00 2.00 0.00 0.00
|
|
T_1g 3.00 0.00 -1.00 1.00 -1.00 3.00 0.00 -1.00 1.00 -1.00
|
|
T_2g 3.00 0.00 -1.00 -1.00 1.00 3.00 0.00 -1.00 -1.00 1.00
|
|
A_1u 1.00 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00
|
|
A_2u 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 1.00 1.00
|
|
E_u 2.00 -1.00 2.00 0.00 0.00 -2.00 1.00 -2.00 0.00 0.00
|
|
T_1u 3.00 0.00 -1.00 1.00 -1.00 -3.00 0.00 1.00 -1.00 1.00
|
|
T_2u 3.00 0.00 -1.00 -1.00 1.00 -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 17 19 20 18 24 21 22 23
|
|
|
|
3C2 2 4 3
|
|
|
|
6C4 7 8 15 16 12 11
|
|
|
|
6C2' 5 6 14 13 10 9
|
|
|
|
i 25
|
|
|
|
8S6 41 43 44 42 48 45 46 47
|
|
|
|
3s_h 26 28 27
|
|
|
|
6S4 31 32 39 40 36 35
|
|
|
|
6s_d 29 30 38 37 34 33
|
|
|
|
|
|
Band symmetry, O_h (m-3m) point group:
|
|
|
|
e( 1 - 1) = -5.80989 eV 1 --> A_1g G_1 G_1+
|
|
e( 2 - 4) = 6.25489 eV 3 --> T_2g G_25' G_5+
|
|
e( 5 - 7) = 8.82205 eV 3 --> T_1u G_15 G_4-
|
|
e( 8 - 8) = 9.72317 eV 1 --> A_2u G_2' G_2-
|
|
|
|
**************************************************************************
|
|
|
|
BANDS : 0.59s CPU 0.62s WALL
|
|
|
|
|
|
This run was terminated on: 15: 8:50 7Feb2017
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|