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

MD NILOY KHAN khanniloy534 at gmail.com
Wed Oct 26 15:14:28 CEST 2022


    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...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20221026/0b58c6ce/attachment.html>


More information about the users mailing list