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|
Program POST-PROC v.4.1a starts ...
Today is 10Jul2009 at 21:27:34
Parallel version (MPI)
Number of processors in use: 1
file Cu.pz-d-rrkjus.UPF: wavefunction(s) 3D renormalized
Planes per process (thick) : nr3 = 27 npp = 27 ncplane = 729
Planes per process (smooth): nr3s= 15 npps= 15 ncplanes= 225
Proc/ planes cols G planes cols G columns G
Pool (dense grid) (smooth grid) (wavefct grid)
1 27 475 6735 15 151 1243 61 331
**************************************************************************
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) = 4.99015 eV 1 --> A_1g G_1 G_1+
e( 2 - 4) = 11.20118 eV 3 --> T_2g G_25' G_5+
e( 5 - 6) = 12.09011 eV 2 --> E_g G_12 G_3+
e( 7 - 7) = 38.86010 eV 1 --> A_2u G_2' G_2-
e( 8 - 8) = 41.01302 eV 1 --> ?
**************************************************************************
**************************************************************************
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) = 5.11572 eV 1 --> A_1 G_1 D_1
e( 2 - 2) = 11.16272 eV 1 --> B_2 G_4 D_2'
e( 3 - 4) = 11.23258 eV 2 --> E G_5 D_5
e( 5 - 5) = 12.05515 eV 1 --> A_1 G_1 D_1
e( 6 - 6) = 12.10443 eV 1 --> B_1 G_3 D_2
e( 7 - 7) = 38.34422 eV 1 --> B_2 G_4 D_2'
e( 8 - 8) = 39.73857 eV 1 --> ?
**************************************************************************
**************************************************************************
xk=( 0.00000, 0.00000, 0.20000 )
Band symmetry, C_4v (4mm) point group:
e( 1 - 1) = 5.48782 eV 1 --> A_1 G_1 D_1
e( 2 - 2) = 11.05169 eV 1 --> B_2 G_4 D_2'
e( 3 - 4) = 11.32569 eV 2 --> E G_5 D_5
e( 5 - 5) = 11.95684 eV 1 --> A_1 G_1 D_1
e( 6 - 6) = 12.14603 eV 1 --> B_1 G_3 D_2
e( 7 - 7) = 37.30805 eV 1 --> B_2 G_4 D_2'
e( 8 - 8) = 37.73990 eV 1 --> ?
**************************************************************************
**************************************************************************
xk=( 0.00000, 0.00000, 0.30000 )
Band symmetry, C_4v (4mm) point group:
e( 1 - 1) = 6.09043 eV 1 --> A_1 G_1 D_1
e( 2 - 2) = 10.88051 eV 1 --> B_2 G_4 D_2'
e( 3 - 4) = 11.47692 eV 2 --> E G_5 D_5
e( 5 - 5) = 11.81553 eV 1 --> A_1 G_1 D_1
e( 6 - 6) = 12.21105 eV 1 --> B_1 G_3 D_2
e( 7 - 8) = 35.78035 eV 2 --> E G_5 D_5
**************************************************************************
**************************************************************************
xk=( 0.00000, 0.00000, 0.40000 )
Band symmetry, C_4v (4mm) point group:
e( 1 - 1) = 6.88721 eV 1 --> A_1 G_1 D_1
e( 2 - 2) = 10.66741 eV 1 --> B_2 G_4 D_2'
e( 3 - 3) = 11.67615 eV 1 --> A_1 G_1 D_1
e( 4 - 5) = 11.67873 eV 2 --> E G_5 D_5
e( 6 - 6) = 12.29334 eV 1 --> B_1 G_3 D_2
e( 7 - 8) = 33.96674 eV 2 --> E G_5 D_5
**************************************************************************
**************************************************************************
xk=( 0.00000, 0.00000, 0.50000 )
Band symmetry, C_4v (4mm) point group:
e( 1 - 1) = 7.79426 eV 1 --> A_1 G_1 D_1
e( 2 - 2) = 10.43481 eV 1 --> B_2 G_4 D_2'
e( 3 - 3) = 11.63256 eV 1 --> A_1 G_1 D_1
e( 4 - 5) = 11.91924 eV 2 --> E G_5 D_5
e( 6 - 6) = 12.38498 eV 1 --> B_1 G_3 D_2
e( 7 - 8) = 32.33930 eV 2 --> E G_5 D_5
**************************************************************************
**************************************************************************
xk=( 0.00000, 0.00000, 0.60000 )
Band symmetry, C_4v (4mm) point group:
e( 1 - 1) = 8.61966 eV 1 --> A_1 G_1 D_1
e( 2 - 2) = 10.20600 eV 1 --> B_2 G_4 D_2'
e( 3 - 3) = 11.88392 eV 1 --> A_1 G_1 D_1
e( 4 - 5) = 12.18053 eV 2 --> E G_5 D_5
e( 6 - 6) = 12.47720 eV 1 --> B_1 G_3 D_2
e( 7 - 7) = 30.75602 eV 1 --> A_1 G_1 D_1
e( 8 - 8) = 30.92991 eV 1 --> ?
**************************************************************************
**************************************************************************
xk=( 0.00000, 0.00000, 0.70000 )
Band symmetry, C_4v (4mm) point group:
e( 1 - 1) = 9.10267 eV 1 --> A_1 G_1 D_1
e( 2 - 2) = 10.00277 eV 1 --> B_2 G_4 D_2'
e( 3 - 4) = 12.43673 eV 2 --> E G_5 D_5
e( 5 - 5) = 12.56114 eV 1 --> B_1 G_3 D_2
e( 6 - 6) = 12.68325 eV 1 --> A_1 G_1 D_1
e( 7 - 7) = 27.83769 eV 1 --> A_1 G_1 D_1
e( 8 - 8) = 29.77229 eV 1 --> ?
**************************************************************************
**************************************************************************
xk=( 0.00000, 0.00000, 0.80000 )
Band symmetry, C_4v (4mm) point group:
e( 1 - 1) = 9.25125 eV 1 --> A_1 G_1 D_1
e( 2 - 2) = 9.84354 eV 1 --> B_2 G_4 D_2'
e( 3 - 3) = 12.62779 eV 1 --> B_1 G_3 D_2
e( 4 - 5) = 12.65649 eV 2 --> E G_5 D_5
e( 6 - 6) = 13.97303 eV 1 --> A_1 G_1 D_1
e( 7 - 7) = 25.19066 eV 1 --> A_1 G_1 D_1
e( 8 - 8) = 28.90422 eV 1 --> ?
**************************************************************************
**************************************************************************
xk=( 0.00000, 0.00000, 0.90000 )
Band symmetry, C_4v (4mm) point group:
e( 1 - 1) = 9.26422 eV 1 --> A_1 G_1 D_1
e( 2 - 2) = 9.74231 eV 1 --> B_2 G_4 D_2'
e( 3 - 3) = 12.67073 eV 1 --> B_1 G_3 D_2
e( 4 - 5) = 12.80637 eV 2 --> E G_5 D_5
e( 6 - 6) = 15.35755 eV 1 --> A_1 G_1 D_1
e( 7 - 7) = 23.05578 eV 1 --> A_1 G_1 D_1
e( 8 - 8) = 28.36357 eV 1 --> ?
**************************************************************************
**************************************************************************
xk=( 0.00000, 0.00000, 1.00000 )
point group D_4h(4/mmm)
there are 10 classes
the character table:
E 2C4 C2 2C2' 2C2'' i 2S4 s_h 2s_v 2s_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
B_1g 1.00 -1.00 1.00 1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00
B_2g 1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 1.00 -1.00 1.00
E_g 2.00 0.00 -2.00 0.00 0.00 2.00 0.00 -2.00 0.00 0.00
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
B_1u 1.00 -1.00 1.00 1.00 -1.00 -1.00 1.00 -1.00 -1.00 1.00
B_2u 1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 -1.00
E_u 2.00 0.00 -2.00 0.00 0.00 -2.00 0.00 2.00 0.00 0.00
the symmetry operations in each class:
E 1
C2 2
2C2' 3 4
2C2'' 5 6
2C4 7 8
i 9
s_h 10
2s_v 11 12
2s_d 13 14
2S4 15 16
Band symmetry, D_4h(4/mmm) point group:
e( 1 - 1) = 9.25850 eV 1 --> A_1g X_1 M_1
e( 2 - 2) = 9.70788 eV 1 --> B_2g X_3 M_3
e( 3 - 3) = 12.68564 eV 1 --> B_1g X_2 M_2
e( 4 - 5) = 12.85999 eV 2 --> E_g X_5 M_5
e( 6 - 6) = 16.06445 eV 1 --> A_2u X_4' M_4'
e( 7 - 7) = 22.10773 eV 1 --> A_1g X_1 M_1
e( 8 - 8) = 28.17964 eV 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) = 4.99015 eV 1 --> A_1g G_1 G_1+
e( 2 - 4) = 11.20118 eV 3 --> T_2g G_25' G_5+
e( 5 - 6) = 12.09011 eV 2 --> E_g G_12 G_3+
e( 7 - 7) = 38.86010 eV 1 --> A_2u G_2' G_2-
e( 8 - 8) = 41.01302 eV 1 --> ?
**************************************************************************
**************************************************************************
xk=( 0.00000, 0.10000, 0.10000 )
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) = 5.24041 eV 1 --> A_1 D_1 S_1
e( 2 - 2) = 11.14214 eV 1 --> B_2 D_4 S_4
e( 3 - 3) = 11.24727 eV 1 --> A_2 D_2 S_2
e( 4 - 4) = 11.25939 eV 1 --> A_1 D_1 S_1
e( 5 - 5) = 12.04599 eV 1 --> B_1 D_3 S_3
e( 6 - 6) = 12.09755 eV 1 --> A_1 D_1 S_1
e( 7 - 7) = 37.20376 eV 1 --> B_2 D_4 S_4
e( 8 - 8) = 38.20872 eV 1 --> A_1 D_1 S_1
**************************************************************************
**************************************************************************
xk=( 0.00000, 0.20000, 0.20000 )
Band symmetry, C_2v (mm2) point group:
e( 1 - 1) = 5.97053 eV 1 --> A_1 D_1 S_1
e( 2 - 2) = 10.99015 eV 1 --> B_2 D_4 S_4
e( 3 - 3) = 11.37028 eV 1 --> A_1 D_1 S_1
e( 4 - 4) = 11.37970 eV 1 --> A_2 D_2 S_2
e( 5 - 5) = 11.93457 eV 1 --> B_1 D_3 S_3
e( 6 - 6) = 12.17093 eV 1 --> A_1 D_1 S_1
e( 7 - 7) = 33.74860 eV 1 --> B_2 D_4 S_4
e( 8 - 8) = 34.51249 eV 1 --> A_1 D_1 S_1
**************************************************************************
**************************************************************************
xk=( 0.00000, 0.30000, 0.30000 )
Band symmetry, C_2v (mm2) point group:
e( 1 - 1) = 7.10606 eV 1 --> A_1 D_1 S_1
e( 2 - 2) = 10.80924 eV 1 --> B_2 D_4 S_4
e( 3 - 3) = 11.36652 eV 1 --> A_1 D_1 S_1
e( 4 - 4) = 11.58181 eV 1 --> A_2 D_2 S_2
e( 5 - 5) = 11.80804 eV 1 --> B_1 D_3 S_3
e( 6 - 6) = 12.45660 eV 1 --> A_1 D_1 S_1
e( 7 - 7) = 30.40070 eV 1 --> B_2 D_4 S_4
e( 8 - 8) = 31.16348 eV 1 --> A_1 D_1 S_1
**************************************************************************
**************************************************************************
xk=( 0.00000, 0.40000, 0.40000 )
Band symmetry, C_2v (mm2) point group:
e( 1 - 1) = 8.46188 eV 1 --> A_1 D_1 S_1
e( 2 - 2) = 10.68048 eV 1 --> B_2 D_4 S_4
e( 3 - 3) = 11.18972 eV 1 --> A_1 D_1 S_1
e( 4 - 4) = 11.72783 eV 1 --> B_1 D_3 S_3
e( 5 - 5) = 11.82885 eV 1 --> A_2 D_2 S_2
e( 6 - 6) = 13.06207 eV 1 --> A_1 D_1 S_1
e( 7 - 7) = 27.34694 eV 1 --> B_2 D_4 S_4
e( 8 - 8) = 28.30879 eV 1 --> A_1 D_1 S_1
**************************************************************************
**************************************************************************
xk=( 0.00000, 0.50000, 0.50000 )
Band symmetry, C_2v (mm2) point group:
e( 1 - 1) = 9.62663 eV 1 --> A_1 D_1 S_1
e( 2 - 2) = 10.67739 eV 1 --> B_2 D_4 S_4
e( 3 - 3) = 10.89456 eV 1 --> A_1 D_1 S_1
e( 4 - 4) = 11.74267 eV 1 --> B_1 D_3 S_3
e( 5 - 5) = 12.09197 eV 1 --> A_2 D_2 S_2
e( 6 - 6) = 14.20383 eV 1 --> A_1 D_1 S_1
e( 7 - 7) = 24.59597 eV 1 --> B_2 D_4 S_4
e( 8 - 8) = 26.02470 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) = 10.15167 eV 1 --> A_1 D_1 S_1
e( 2 - 2) = 10.53844 eV 1 --> A_1 D_1 S_1
e( 3 - 3) = 10.85505 eV 1 --> B_2 D_4 S_4
e( 4 - 4) = 11.87307 eV 1 --> B_1 D_3 S_3
e( 5 - 5) = 12.34336 eV 1 --> A_2 D_2 S_2
e( 6 - 6) = 16.19472 eV 1 --> A_1 D_1 S_1
e( 7 - 7) = 22.13928 eV 1 --> B_2 D_4 S_4
e( 8 - 8) = 24.35028 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) = 10.04028 eV 1 --> A_1 D_1 S_1
e( 2 - 2) = 10.23520 eV 1 --> A_1 D_1 S_1
e( 3 - 3) = 11.23943 eV 1 --> B_2 D_4 S_4
e( 4 - 4) = 12.10222 eV 1 --> B_1 D_3 S_3
e( 5 - 5) = 12.55949 eV 1 --> A_2 D_2 S_2
e( 6 - 6) = 18.94786 eV 1 --> A_1 D_1 S_1
e( 7 - 7) = 19.97382 eV 1 --> B_2 D_4 S_4
e( 8 - 8) = 23.25714 eV 1 --> A_1 D_1 S_1
**************************************************************************
**************************************************************************
xk=( 0.00000, 0.80000, 0.80000 )
Band symmetry, C_2v (mm2) point group:
e( 1 - 1) = 9.67555 eV 1 --> A_1 D_1 S_1
e( 2 - 2) = 9.98224 eV 1 --> A_1 D_1 S_1
e( 3 - 3) = 11.81809 eV 1 --> B_2 D_4 S_4
e( 4 - 4) = 12.37326 eV 1 --> B_1 D_3 S_3
e( 5 - 5) = 12.72353 eV 1 --> A_2 D_2 S_2
e( 6 - 6) = 18.12250 eV 1 --> B_2 D_4 S_4
e( 7 - 7) = 22.00282 eV 1 --> A_1 D_1 S_1
e( 8 - 8) = 22.84556 eV 1 --> A_1 D_1 S_1
**************************************************************************
**************************************************************************
xk=( 0.00000, 0.90000, 0.90000 )
Band symmetry, C_2v (mm2) point group:
e( 1 - 1) = 9.37403 eV 1 --> A_1 D_1 S_1
e( 2 - 2) = 9.78135 eV 1 --> A_1 D_1 S_1
e( 3 - 3) = 12.48747 eV 1 --> B_2 D_4 S_4
e( 4 - 4) = 12.59777 eV 1 --> B_1 D_3 S_3
e( 5 - 5) = 12.82539 eV 1 --> A_2 D_2 S_2
e( 6 - 6) = 16.69060 eV 1 --> B_2 D_4 S_4
e( 7 - 7) = 22.19158 eV 1 --> A_1 D_1 S_1
e( 8 - 8) = 25.86637 eV 1 --> A_1 D_1 S_1
**************************************************************************
**************************************************************************
xk=( 0.00000, 1.00000, 1.00000 )
point group D_4h(4/mmm)
there are 10 classes
the character table:
E 2C4 C2 2C2' 2C2'' i 2S4 s_h 2s_v 2s_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
B_1g 1.00 -1.00 1.00 1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00
B_2g 1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 1.00 -1.00 1.00
E_g 2.00 0.00 -2.00 0.00 0.00 2.00 0.00 -2.00 0.00 0.00
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
B_1u 1.00 -1.00 1.00 1.00 -1.00 -1.00 1.00 -1.00 -1.00 1.00
B_2u 1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 -1.00
E_u 2.00 0.00 -2.00 0.00 0.00 -2.00 0.00 2.00 0.00 0.00
the symmetry operations in each class:
E 1
2C2' 2 3
C2 4
2C2'' 5 6
2C4 7 8
i 9
2s_v 10 11
s_h 12
2s_d 13 14
2S4 15 16
Band symmetry, D_4h(4/mmm) point group:
e( 1 - 1) = 9.25850 eV 1 --> A_1g X_1 M_1
e( 2 - 2) = 9.70788 eV 1 --> B_2g X_3 M_3
e( 3 - 3) = 12.68564 eV 1 --> B_1g X_2 M_2
e( 4 - 5) = 12.85999 eV 2 --> E_g X_5 M_5
e( 6 - 6) = 16.06445 eV 1 --> A_2u X_4' M_4'
e( 7 - 7) = 22.10773 eV 1 --> A_1g X_1 M_1
e( 8 - 8) = 28.17964 eV 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) = 4.99015 eV 1 --> A_1g G_1 G_1+
e( 2 - 4) = 11.20118 eV 3 --> T_2g G_25' G_5+
e( 5 - 6) = 12.09011 eV 2 --> E_g G_12 G_3+
e( 7 - 7) = 38.86010 eV 1 --> A_2u G_2' G_2-
e( 8 - 8) = 41.01302 eV 1 --> ?
**************************************************************************
**************************************************************************
xk=( 0.10000, 0.10000, 0.10000 )
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) = 5.36412 eV 1 --> A_1 L_1
e( 2 - 2) = 11.12414 eV 1 --> A_1 L_1
e( 3 - 4) = 11.27112 eV 2 --> E L_3
e( 5 - 6) = 12.06610 eV 2 --> E L_3
e( 7 - 7) = 35.67377 eV 1 --> A_1 L_1
e( 8 - 8) = 39.37968 eV 1 --> A_1 L_1
**************************************************************************
**************************************************************************
xk=( 0.20000, 0.20000, 0.20000 )
Band symmetry, C_3v (3m) point group:
e( 1 - 1) = 6.43050 eV 1 --> A_1 L_1
e( 2 - 2) = 10.97388 eV 1 --> A_1 L_1
e( 3 - 4) = 11.37553 eV 2 --> E L_3
e( 5 - 6) = 12.09122 eV 2 --> E L_3
e( 7 - 7) = 30.13159 eV 1 --> A_1 L_1
e( 8 - 8) = 38.82504 eV 1 --> ?
**************************************************************************
**************************************************************************
xk=( 0.30000, 0.30000, 0.30000 )
Band symmetry, C_3v (3m) point group:
e( 1 - 1) = 7.90844 eV 1 --> A_1 L_1
e( 2 - 2) = 11.06617 eV 1 --> A_1 L_1
e( 3 - 4) = 11.32800 eV 2 --> E L_3
e( 5 - 6) = 12.31743 eV 2 --> E L_3
e( 7 - 7) = 25.08542 eV 1 --> A_1 L_1
e( 8 - 8) = 38.03552 eV 1 --> ?
**************************************************************************
**************************************************************************
xk=( 0.40000, 0.40000, 0.40000 )
Band symmetry, C_3v (3m) point group:
e( 1 - 1) = 8.91212 eV 1 --> A_1 L_1
e( 2 - 3) = 11.21621 eV 2 --> E L_3
e( 4 - 4) = 12.17124 eV 1 --> A_1 L_1
e( 5 - 6) = 12.58992 eV 2 --> E L_3
e( 7 - 7) = 20.84946 eV 1 --> A_1 L_1
e( 8 - 8) = 37.30326 eV 1 --> A_1 L_1
**************************************************************************
**************************************************************************
xk=( 0.50000, 0.50000, 0.50000 )
point group D_3d (-3m)
there are 6 classes
the character table:
E 2C3 3C2' i 2S6 3s_d
A_1g 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
E_g 2.00 -1.00 0.00 2.00 -1.00 0.00
A_1u 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
E_u 2.00 -1.00 0.00 -2.00 1.00 0.00
the symmetry operations in each class:
E 1
3C2' 2 4 3
2C3 5 6
i 7
3s_d 8 10 9
2S6 11 12
Band symmetry, D_3d (-3m) point group:
e( 1 - 1) = 9.11264 eV 1 --> A_1g L_1
e( 2 - 3) = 11.16674 eV 2 --> E_g L_3
e( 4 - 5) = 12.70530 eV 2 --> E_g L_3
e( 6 - 6) = 13.46427 eV 1 --> A_2u L_2'
e( 7 - 7) = 18.64128 eV 1 --> A_1g L_1
e( 8 - 8) = 37.02136 eV 1 --> A_2u L_2'
**************************************************************************
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