File size: 4,365 Bytes
db31a41 | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 | Dynamical matrix file
default
1 2 0 4.7663615 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Basis vectors
0.000000000 0.707106781 0.707106781
0.707106781 0.000000000 0.707106781
0.707106781 0.707106781 0.000000000
1 'C ' 10947.3568039781
1 1 0.0000000000 0.0000000000 0.0000000000
2 1 0.3535533906 0.3535533906 0.3535533906
Dynamical Matrix in cartesian axes
q = ( 0.000000000 0.000000000 0.000000000 )
1 1
0.75508548 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.75508548 0.00000000 -0.00000000 0.00000000
0.00000000 0.00000000 -0.00000000 0.00000000 0.75508548 0.00000000
1 2
-0.75508610 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 -0.75508610 0.00000000 -0.00000000 0.00000000
0.00000000 0.00000000 -0.00000000 0.00000000 -0.75508610 0.00000000
2 1
-0.75508610 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 -0.75508610 0.00000000 -0.00000000 0.00000000
0.00000000 0.00000000 -0.00000000 0.00000000 -0.75508610 0.00000000
2 2
0.75508548 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.75508548 0.00000000 -0.00000000 0.00000000
0.00000000 0.00000000 -0.00000000 0.00000000 0.75508548 0.00000000
Dielectric Tensor:
6.067507073328 -0.000000000000 -0.000000000000
-0.000000000000 6.067507073328 -0.000000000000
-0.000000000000 -0.000000000000 6.067507073328
Effective Charges E-U: Z_{alpha}{s,beta}
atom # 1
-0.054188418104 -0.000000000000 0.000000000000
-0.000000000000 -0.054188418104 0.000000000000
0.000000000000 0.000000000000 -0.054188418104
atom # 2
-0.054188418104 0.000000000000 0.000000000000
0.000000000000 -0.054188418104 0.000000000000
-0.000000000000 0.000000000000 -0.054188418104
Effective Charges U-E: Z_{s,alpha}{beta}
atom # 1
-0.541883123455E-01 -0.107212619332E-14 -0.183947773623E-15
-0.133226762955E-14 -0.541883123455E-01 0.444089209850E-15
0.000000000000E+00 0.888178419700E-15 -0.541883123455E-01
atom # 2
-0.541883123455E-01 0.417150682095E-15 -0.135920615731E-14
0.000000000000E+00 -0.541883123455E-01 0.000000000000E+00
-0.888178419700E-15 0.888178419700E-15 -0.541883123455E-01
Diagonalizing the dynamical matrix
q = ( 0.000000000 0.000000000 0.000000000 )
**************************************************************************
freq ( 1) = -0.024780 [THz] = -0.826571 [cm-1]
( 0.574226 0.000000 -0.316507 0.000000 0.264741 0.000000 )
( 0.574226 0.000000 -0.316507 0.000000 0.264741 0.000000 )
freq ( 2) = -0.024780 [THz] = -0.826571 [cm-1]
( -0.095917 0.000000 -0.543632 0.000000 -0.441887 0.000000 )
( -0.095917 0.000000 -0.543632 0.000000 -0.441887 0.000000 )
freq ( 3) = -0.024780 [THz] = -0.826571 [cm-1]
( -0.401329 0.000000 -0.322936 0.000000 0.484405 0.000000 )
( -0.401329 0.000000 -0.322936 0.000000 0.484405 0.000000 )
freq ( 4) = 38.639682 [THz] = 1288.881063 [cm-1]
( 0.279429 0.000000 -0.379876 0.000000 0.526891 0.000000 )
( -0.279429 0.000000 0.379876 0.000000 -0.526891 0.000000 )
freq ( 5) = 38.639682 [THz] = 1288.881063 [cm-1]
( -0.569604 0.000000 -0.418988 0.000000 0.000000 0.000000 )
( 0.569604 0.000000 0.418988 0.000000 0.000000 0.000000 )
freq ( 6) = 38.639682 [THz] = 1288.881063 [cm-1]
( -0.312203 0.000000 0.424432 0.000000 0.471578 0.000000 )
( 0.312203 0.000000 -0.424432 0.000000 -0.471578 0.000000 )
**************************************************************************
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