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 ---------------------------------------------------------------------------------------------------------------------------------------- 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 ************************************************************************** ************************************************************************** -- *Thanks & Regards* *MD NILOY KHAN* *Gmail: *khanniloy534 at gmail.com *Phone: *+8801735744576, +8801619141513 *Address:* Nalua, Sakhipur, Tangail, Post Code: 1950 -------------- next part -------------- An HTML attachment was scrubbed...
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