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Program BANDS v.5.0.1 starts on 18Aug2012 at 15:56: 6
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.php
Parallel version (MPI), running on 2 processors
R & G space division: proc/pool = 2
Info: using nr1, nr2, nr3 values from input
Info: using nr1s, nr2s, nr3s values from input
IMPORTANT: XC functional enforced from input :
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0)
EXX-fraction = 0.00
Any further DFT definition will be discarded
Please, verify this is what you really want
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 126 126 45 1365 1365 304
Max 127 127 46 1368 1368 305
Sum 253 253 91 2733 2733 609
**************************************************************************
xk=( 0.50000, 0.50000, 0.50000 )
zone border point and non-symmorphic group
symmetry decomposition not available
**************************************************************************
**************************************************************************
xk=( 0.40000, 0.40000, 0.40000 )
point group C_3v (3m)
there are 3 classes
the character table:
E 2C3 3s_v
A_1 1.00 1.00 1.00
A_2 1.00 1.00 -1.00
E 2.00 -1.00 0.00
the symmetry operations in each class:
E 1
2C3 2 3
3s_v 4 5 6
Band symmetry, C_3v (3m) point group:
e( 1 - 1) = -3.89098 eV 1 --> A_1 L_1
e( 2 - 2) = -0.10176 eV 1 --> A_1 L_1
e( 3 - 4) = 5.10243 eV 2 --> E L_3
e( 5 - 5) = 7.90028 eV 1 --> A_1 L_1
e( 6 - 7) = 9.67885 eV 2 --> E L_3
e( 8 - 8) = 13.95934 eV 1 --> A_1 L_1
**************************************************************************
**************************************************************************
xk=( 0.30000, 0.30000, 0.30000 )
Band symmetry, C_3v (3m) point group:
e( 1 - 1) = -4.65923 eV 1 --> A_1 L_1
e( 2 - 2) = 1.40426 eV 1 --> A_1 L_1
e( 3 - 4) = 5.31880 eV 2 --> E L_3
e( 5 - 5) = 8.13849 eV 1 --> A_1 L_1
e( 6 - 7) = 9.80320 eV 2 --> E L_3
e( 8 - 8) = 13.84469 eV 1 --> A_1 L_1
**************************************************************************
**************************************************************************
xk=( 0.20000, 0.20000, 0.20000 )
Band symmetry, C_3v (3m) point group:
e( 1 - 1) = -5.28483 eV 1 --> A_1 L_1
e( 2 - 2) = 3.22191 eV 1 --> A_1 L_1
e( 3 - 4) = 5.65990 eV 2 --> E L_3
e( 5 - 5) = 8.50379 eV 1 --> A_1 L_1
e( 6 - 7) = 9.63593 eV 2 --> E L_3
e( 8 - 8) = 12.33324 eV 1 --> A_1 L_1
**************************************************************************
**************************************************************************
xk=( 0.10000, 0.10000, 0.10000 )
Band symmetry, C_3v (3m) point group:
e( 1 - 1) = -5.67829 eV 1 --> A_1 L_1
e( 2 - 2) = 5.10376 eV 1 --> A_1 L_1
e( 3 - 4) = 6.04960 eV 2 --> E L_3
e( 5 - 5) = 8.84762 eV 1 --> A_1 L_1
e( 6 - 7) = 9.12047 eV 2 --> E L_3
e( 8 - 8) = 10.61160 eV 1 --> A_1 L_1
**************************************************************************
**************************************************************************
xk=( 0.00000, 0.00000, 0.00000 )
point group O_h (m-3m)
there are 10 classes
the character table:
E 8C3 6C2' 6C4 3C2 i 6S4 8S6 3s_h 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 0.00 0.00 2.00 2.00 0.00 -1.00 2.00 0.00
T_1g 3.00 0.00 -1.00 1.00 -1.00 3.00 1.00 0.00 -1.00 -1.00
T_2g 3.00 0.00 1.00 -1.00 -1.00 3.00 -1.00 0.00 -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 0.00 0.00 2.00 -2.00 0.00 1.00 -2.00 0.00
T_1u 3.00 0.00 -1.00 1.00 -1.00 -3.00 -1.00 0.00 1.00 1.00
T_2u 3.00 0.00 1.00 -1.00 -1.00 -3.00 1.00 0.00 1.00 -1.00
the symmetry operations in each class:
E 1
3C2 2 4 3
6C2' 5 6 14 13 10 9
6C4 7 8 15 16 12 11
8C3 17 19 20 18 24 21 22 23
i 25
3s_h 26 28 27
6s_d 29 30 38 37 34 33
6S4 31 32 39 40 36 35
8S6 41 43 44 42 48 45 46 47
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-
**************************************************************************
**************************************************************************
xk=( 0.00000, 0.00000, 0.10000 )
point group C_4v (4mm)
there are 5 classes
the character table:
E 2C4 C2 2s_v 2s_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
B_1 1.00 -1.00 1.00 1.00 -1.00
B_2 1.00 -1.00 1.00 -1.00 1.00
E 2.00 0.00 -2.00 0.00 0.00
the symmetry operations in each class:
E 1
C2 2
2C4 3 4
2s_v 5 6
2s_d 7 8
Band symmetry, C_4v (4mm) point group:
e( 1 - 1) = -5.76681 eV 1 --> A_1 G_1 D_1
e( 2 - 2) = 5.98100 eV 1 --> B_2 G_4 D_2'
e( 3 - 4) = 6.07224 eV 2 --> E G_5 D_5
e( 5 - 5) = 8.71044 eV 1 --> A_1 G_1 D_1
e( 6 - 7) = 9.05709 eV 2 --> E G_5 D_5
e( 8 - 8) = 9.98378 eV 1 --> B_2 G_4 D_2'
**************************************************************************
**************************************************************************
xk=( 0.00000, 0.00000, 0.20000 )
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, 0.00000, 0.30000 )
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, 0.00000, 0.40000 )
Band symmetry, C_4v (4mm) point group:
e( 1 - 1) = -5.10634 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, 0.00000, 0.50000 )
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, 0.00000, 0.60000 )
Band symmetry, C_4v (4mm) point group:
e( 1 - 1) = -4.23577 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, 0.00000, 0.70000 )
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, 0.00000, 0.80000 )
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, 0.00000, 0.90000 )
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, 0.00000, 1.00000 )
zone border point and non-symmorphic group
symmetry decomposition not available
**************************************************************************
**************************************************************************
xk=( 0.00000, 0.10000, 1.00000 )
zone border point and non-symmorphic group
symmetry decomposition not available
**************************************************************************
**************************************************************************
xk=( 0.00000, 0.20000, 1.00000 )
zone border point and non-symmorphic group
symmetry decomposition not available
**************************************************************************
**************************************************************************
xk=( 0.00000, 0.30000, 1.00000 )
zone border point and non-symmorphic group
symmetry decomposition not available
**************************************************************************
**************************************************************************
xk=( 0.00000, 0.40000, 1.00000 )
zone border point and non-symmorphic group
symmetry decomposition not available
**************************************************************************
**************************************************************************
xk=( 0.00000, 0.50000, 1.00000 )
zone border point and non-symmorphic group
symmetry decomposition not available
**************************************************************************
**************************************************************************
xk=( 0.00000, 0.60000, 1.00000 )
zone border point and non-symmorphic group
symmetry decomposition not available
**************************************************************************
**************************************************************************
xk=( 0.00000, 0.70000, 1.00000 )
zone border point and non-symmorphic group
symmetry decomposition not available
**************************************************************************
**************************************************************************
xk=( 0.00000, 0.80000, 1.00000 )
zone border point and non-symmorphic group
symmetry decomposition not available
**************************************************************************
**************************************************************************
xk=( 0.00000, 0.90000, 1.00000 )
zone border point and non-symmorphic group
symmetry decomposition not available
**************************************************************************
**************************************************************************
xk=( 0.00000, 1.00000, 1.00000 )
zone border point and non-symmorphic group
symmetry decomposition not available
**************************************************************************
**************************************************************************
xk=( 0.00000, 0.90000, 0.90000 )
point group C_2v (mm2)
there are 4 classes
the character table:
E C2 s_xz s_yz
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:
E 1
C2 2
s_xz 3
s_yz 4
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=( 0.00000, 0.80000, 0.80000 )
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=( 0.00000, 0.70000, 0.70000 )
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=( 0.00000, 0.60000, 0.60000 )
Band symmetry, C_2v (mm2) point group:
e( 1 - 1) = -2.95841 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=( 0.00000, 0.50000, 0.50000 )
Band symmetry, C_2v (mm2) point group:
e( 1 - 1) = -3.72766 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=( 0.00000, 0.40000, 0.40000 )
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) = 3.17122 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=( 0.00000, 0.30000, 0.30000 )
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=( 0.00000, 0.20000, 0.20000 )
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
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xk=( 0.00000, 0.10000, 0.10000 )
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) = 8.91346 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
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xk=( 0.00000, 0.00000, 0.00000 )
point group O_h (m-3m)
there are 10 classes
the character table:
E 8C3 6C2' 6C4 3C2 i 6S4 8S6 3s_h 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 0.00 0.00 2.00 2.00 0.00 -1.00 2.00 0.00
T_1g 3.00 0.00 -1.00 1.00 -1.00 3.00 1.00 0.00 -1.00 -1.00
T_2g 3.00 0.00 1.00 -1.00 -1.00 3.00 -1.00 0.00 -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 0.00 0.00 2.00 -2.00 0.00 1.00 -2.00 0.00
T_1u 3.00 0.00 -1.00 1.00 -1.00 -3.00 -1.00 0.00 1.00 1.00
T_2u 3.00 0.00 1.00 -1.00 -1.00 -3.00 1.00 0.00 1.00 -1.00
the symmetry operations in each class:
E 1
3C2 2 4 3
6C2' 5 6 14 13 10 9
6C4 7 8 15 16 12 11
8C3 17 19 20 18 24 21 22 23
i 25
3s_h 26 28 27
6s_d 29 30 38 37 34 33
6S4 31 32 39 40 36 35
8S6 41 43 44 42 48 45 46 47
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-
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