[QE-users] reading output generated from Band.x

[KRISHNENDU MUKHERJEE]

Dear MD NILOY KHAN, 
Thank you for your question about the topic. Sorry, that I do not have answer to your question but have some questions. I work with FCC metals. I also see in the output: 

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 
identity 
8C3 17 19 20 18 24 21 22 23 
120 deg rotation - cart. axis [-1,-1,-1] 
3C2 2 4 3 
180 deg rotation - cart. axis [0,0,1] 
6C4 7 8 15 16 12 11 
90 deg rotation - cart. axis [0,0,-1] 
6C2' 5 6 14 13 10 9 
180 deg rotation - cart. axis [1,1,0] 
i 25 
inversion 
8S6 41 43 44 42 48 45 46 47 
inv. 120 deg rotation - cart. axis [-1,-1,-1] 
3s_h 26 28 27 
inv. 180 deg rotation - cart. axis [0,0,1] 
6S4 31 32 39 40 36 35 
inv. 90 deg rotation - cart. axis [0,0,-1] 
6s_d 29 30 38 37 34 33 
inv. 180 deg rotation - cart. axis [1,1,0] 

Can you kindly let me know what does the symbols A1_g, A_2g, E_g, T_1g, T_2g, A_1u, A_2u, E_u, T_1u, T_2u and E, 8C3, 3C2, 6C4, 6C2', i, 8S6,3s_h, 6S4, 6s_d mean. Can you kindly guide us to a reference textbook too? 
Thank you, 
Best regards, 
Krishnendu 

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You wrote: 

what does number beside 2C6 or 2C3, C2.... represent?? 
and in band symmetry information( Band symmetry, D_6h(6/mmm) point group: 
e( 1 - 1) = -47.33409 eV *1* --> ?) what does *1* & *2 * 
represent?? 
%%part of output file. 
the symmetry operations in each class and the name of the first element: 

E 1 

2C6 5 6 

2C3 7 8 

C2 2 

3C2' 4 12 11 

3C2'' 3 9 10 

i 13 

2S3 17 18 

2S6 19 20 

s_h 14 

3s_d 16 24 23 

3s_v 15 21 22 


Band symmetry, D_6h(6/mmm) point group: 

e( 1 - 1) = -47.33409 eV 1 --> ? 
e( 2 - 2) = -47.33365 eV 1 --> ? 
e( 3 - 3) = -47.28209 eV 1 --> A_1g 
e( 4 - 4) = -47.27869 eV 1 --> B_2u 
e( 5 - 5) = -47.26498 eV 1 --> ? 
e( 6 - 6) = -47.26205 eV 1 --> ? 
e( 7 - 7) = -19.26259 eV 1 --> A_1g 
e( 8 - 8) = -19.24575 eV 1 --> B_2u 
e( 9 - 9) = -19.20116 eV 1 --> A_2u 
e( 10 - 10) = -19.18887 eV 1 --> B_1g 
e( 11 - 12) = -19.16539 eV 2 --> ? 
e( 13 - 14) = -19.16451 eV 2 --> ? 
e( 15 - 16) = -19.11477 eV 2 --> E_2g 
e( 17 - 18) = -19.10279 eV 2 --> E_1u 
e( 19 - 20) = -19.09577 eV 2 --> E_1g 
e( 21 - 21) = -19.08469 eV 1 --> A_2u 
e( 22 - 22) = -19.07140 eV 1 --> B_1g 
e( 23 - 24) = -19.06663 eV 2 --> E_2u 
e( 25 - 25) = -16.14063 eV 1 --> A_1g 
e( 26 - 26) = -16.13636 eV 1 --> B_2u 
e( 27 - 28) = -16.10625 eV 2 --> ? 
e( 29 - 30) = -16.10447 eV 2 --> ? 
e( 31 - 32) = -16.10016 eV 2 --> E_2g 
e( 33 - 34) = -16.09696 eV 2 --> E_1u 
e( 35 - 35) = -4.71119 eV 1 --> A_1g 
e( 36 - 36) = -4.38281 eV 1 --> B_2u 
e( 37 - 37) = 2.67823 eV 1 --> B_1g 
e( 38 - 39) = 4.58984 eV 2 --> E_2g 
e( 40 - 41) = 4.95370 eV 2 --> E_1u 
e( 42 - 42) = 5.16461 eV 1 --> A_1g 
e( 43 - 43) = 5.34977 eV 1 --> A_2u 
e( 44 - 44) = 6.62402 eV 1 --> B_2u 
e( 45 - 46) = 8.48597 eV 2 --> E_1u 
e( 47 - 48) = 9.43270 eV 2 --> E_2g 
e( 49 - 49) = 9.56785 eV 1 --> B_1g 
e( 50 - 50) = 9.88685 eV 1 --> A_1g 

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-- 
*Thanks & Regards* 
*MD NILOY KHAN* 
*Gmail: *khanniloy534 at gmail.com 
*Phone: *+8801735744576, +8801619141513 
*Address:* Nalua, Sakhipur, Tangail, Post Code: 1950 
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