<html><body><div style="font-family: arial, helvetica, sans-serif; font-size: style=" font-size:="" 12pt;="" color:="" #000000"=""><div><br></div><div><div>Dear MD NILOY KHAN,</div><div> 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:</div><div><br></div><div>point group O_h (m-3m) </div><div> there are 10 classes</div><div> the character table:</div><div><br></div><div> E 8C3 3C2 6C4 6C2' i 8S6 3s_h 6S4 6s_d </div><div>A_1g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00</div><div>A_2g 1.00 1.00 1.00 -1.00 -1.00 1.00 1.00 1.00 -1.00 -1.00</div><div>E_g 2.00 -1.00 2.00 0.00 0.00 2.00 -1.00 2.00 0.00 0.00</div><div>T_1g 3.00 0.00 -1.00 1.00 -1.00 3.00 0.00 -1.00 1.00 -1.00</div><div>T_2g 3.00 0.00 -1.00 -1.00 1.00 3.00 0.00 -1.00 -1.00 1.00</div><div>A_1u 1.00 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00</div><div>A_2u 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 1.00 1.00</div><div>E_u 2.00 -1.00 2.00 0.00 0.00 -2.00 1.00 -2.00 0.00 0.00</div><div>T_1u 3.00 0.00 -1.00 1.00 -1.00 -3.00 0.00 1.00 -1.00 1.00</div><div>T_2u 3.00 0.00 -1.00 -1.00 1.00 -3.00 0.00 1.00 1.00 -1.00</div><div><br></div><div> the symmetry operations in each class and the name of the first element:</div><div><br></div><div> E 1</div><div> identity </div><div> 8C3 17 19 20 18 24 21 22 23</div><div> 120 deg rotation - cart. axis [-1,-1,-1] </div><div> 3C2 2 4 3</div><div> 180 deg rotation - cart. axis [0,0,1] </div><div> 6C4 7 8 15 16 12 11</div><div> 90 deg rotation - cart. axis [0,0,-1] </div><div> 6C2' 5 6 14 13 10 9</div><div> 180 deg rotation - cart. axis [1,1,0] </div><div> i 25</div><div> inversion </div><div> 8S6 41 43 44 42 48 45 46 47</div><div> inv. 120 deg rotation - cart. axis [-1,-1,-1] </div><div> 3s_h 26 28 27</div><div> inv. 180 deg rotation - cart. axis [0,0,1] </div><div> 6S4 31 32 39 40 36 35</div><div> inv. 90 deg rotation - cart. axis [0,0,-1] </div><div> 6s_d 29 30 38 37 34 33</div><div> inv. 180 deg rotation - cart. axis [1,1,0] </div><div><br></div><div>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?</div><div>Thank you,</div><div>Best regards,</div><div>Krishnendu</div></div><div><br></div><div>----------------------------------------------------------------------------------------------------------------------------------------</div><div><br data-mce-bogus="1"></div><div>You wrote:</div><div><br data-mce-bogus="1"></div><div><div>what does number beside 2C6 or 2C3, C2.... represent??</div><div>and in band symmetry information( Band symmetry, D_6h(6/mmm) point group:</div><div> e( 1 - 1) = -47.33409 eV *1* --> ?) what does *1* & *2 *</div><div>represent??</div><div>%%part of output file.</div><div>the symmetry operations in each class and the name of the first element:</div><div><br></div><div> E 1</div><div><br></div><div> 2C6 5 6</div><div><br></div><div> 2C3 7 8</div><div><br></div><div> C2 2</div><div><br></div><div> 3C2' 4 12 11</div><div><br></div><div> 3C2'' 3 9 10</div><div><br></div><div> i 13</div><div><br></div><div> 2S3 17 18</div><div><br></div><div> 2S6 19 20</div><div><br></div><div> s_h 14</div><div><br></div><div> 3s_d 16 24 23</div><div><br></div><div> 3s_v 15 21 22</div><div><br></div><div><br></div><div> Band symmetry, D_6h(6/mmm) point group:</div><div><br></div><div> e( 1 - 1) = -47.33409 eV 1 --> ?</div><div> e( 2 - 2) = -47.33365 eV 1 --> ?</div><div> e( 3 - 3) = -47.28209 eV 1 --> A_1g</div><div> e( 4 - 4) = -47.27869 eV 1 --> B_2u</div><div> e( 5 - 5) = -47.26498 eV 1 --> ?</div><div> e( 6 - 6) = -47.26205 eV 1 --> ?</div><div> e( 7 - 7) = -19.26259 eV 1 --> A_1g</div><div> e( 8 - 8) = -19.24575 eV 1 --> B_2u</div><div> e( 9 - 9) = -19.20116 eV 1 --> A_2u</div><div> e( 10 - 10) = -19.18887 eV 1 --> B_1g</div><div> e( 11 - 12) = -19.16539 eV 2 --> ?</div><div> e( 13 - 14) = -19.16451 eV 2 --> ?</div><div> e( 15 - 16) = -19.11477 eV 2 --> E_2g</div><div> e( 17 - 18) = -19.10279 eV 2 --> E_1u</div><div> e( 19 - 20) = -19.09577 eV 2 --> E_1g</div><div> e( 21 - 21) = -19.08469 eV 1 --> A_2u</div><div> e( 22 - 22) = -19.07140 eV 1 --> B_1g</div><div> e( 23 - 24) = -19.06663 eV 2 --> E_2u</div><div> e( 25 - 25) = -16.14063 eV 1 --> A_1g</div><div> e( 26 - 26) = -16.13636 eV 1 --> B_2u</div><div> e( 27 - 28) = -16.10625 eV 2 --> ?</div><div> e( 29 - 30) = -16.10447 eV 2 --> ?</div><div> e( 31 - 32) = -16.10016 eV 2 --> E_2g</div><div> e( 33 - 34) = -16.09696 eV 2 --> E_1u</div><div> e( 35 - 35) = -4.71119 eV 1 --> A_1g</div><div> e( 36 - 36) = -4.38281 eV 1 --> B_2u</div><div> e( 37 - 37) = 2.67823 eV 1 --> B_1g</div><div> e( 38 - 39) = 4.58984 eV 2 --> E_2g</div><div> e( 40 - 41) = 4.95370 eV 2 --> E_1u</div><div> e( 42 - 42) = 5.16461 eV 1 --> A_1g</div><div> e( 43 - 43) = 5.34977 eV 1 --> A_2u</div><div> e( 44 - 44) = 6.62402 eV 1 --> B_2u</div><div> e( 45 - 46) = 8.48597 eV 2 --> E_1u</div><div> e( 47 - 48) = 9.43270 eV 2 --> E_2g</div><div> e( 49 - 49) = 9.56785 eV 1 --> B_1g</div><div> e( 50 - 50) = 9.88685 eV 1 --> A_1g</div><div><br></div><div> **************************************************************************</div><div><br></div><div> **************************************************************************</div><div><br></div><div>-- </div><div>*Thanks & Regards*</div><div>*MD NILOY KHAN*</div><div>*Gmail: *khanniloy534 at gmail.com</div><div>*Phone: *+8801735744576, +8801619141513</div><div>*Address:* Nalua, Sakhipur, Tangail, Post Code: 1950</div><div>-------------- next part --------------</div><div>An HTML attachment was scrubbed...</div></div><div><br></div><div data-marker="__SIG_PRE__"></div></div>
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