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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*MD NILOY KHAN*
*Gmail: *[email protected]
*Phone: *+8801735744576, +8801619141513
*Address:* Nalua, Sakhipur, Tangail, Post Code: 1950
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