File size: 3,080 Bytes
e9e349d | 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 | Dynamical matrix file
Phonons at Gamma
1 2 0 6.7406531 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Basis vectors
0.000000000 0.500000000 0.500000000
0.500000000 0.000000000 0.500000000
0.500000000 0.500000000 0.000000000
1 'C ' 10947.3568039781
1 1 0.0000000000 0.0000000000 0.0000000000
2 1 0.2500000000 0.2500000000 0.2500000000
Dynamical Matrix in cartesian axes
q = ( 0.000000000 0.000000000 0.000000000 )
1 1
0.87322742 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
-0.00000000 0.00000000 0.87322742 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.87322742 0.00000000
1 2
-0.82473211 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 -0.82473211 0.00000000 -0.00000000 0.00000000
-0.00000000 0.00000000 -0.00000000 0.00000000 -0.82473211 0.00000000
2 1
-0.82473211 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
0.00000000 0.00000000 -0.82473211 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 -0.82473211 0.00000000
2 2
0.87322742 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.87322742 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.87322742 0.00000000
Diagonalizing the dynamical matrix
q = ( 0.000000000 0.000000000 0.000000000 )
**************************************************************************
freq ( 1) = 6.924210 [THz] = 230.966792 [cm-1]
( 0.427191 0.000000 -0.504127 0.000000 0.251720 0.000000 )
( 0.427191 0.000000 -0.504127 0.000000 0.251720 0.000000 )
freq ( 2) = 6.924210 [THz] = 230.966792 [cm-1]
( -0.539467 0.000000 -0.457138 0.000000 0.000000 0.000000 )
( -0.539467 0.000000 -0.457138 0.000000 0.000000 0.000000 )
freq ( 3) = 6.924210 [THz] = 230.966792 [cm-1]
( 0.162735 0.000000 -0.192043 0.000000 -0.660785 0.000000 )
( 0.162735 0.000000 -0.192043 0.000000 -0.660785 0.000000 )
freq ( 4) = 40.971708 [THz] = 1366.669063 [cm-1]
( -0.369349 0.000000 0.411912 0.000000 -0.440352 0.000000 )
( 0.369349 0.000000 -0.411912 0.000000 0.440352 0.000000 )
freq ( 5) = 40.971708 [THz] = 1366.669063 [cm-1]
( 0.526459 0.000000 0.472060 0.000000 -0.000000 0.000000 )
( -0.526459 0.000000 -0.472060 0.000000 0.000000 0.000000 )
freq ( 6) = 40.971708 [THz] = 1366.669063 [cm-1]
( 0.293977 0.000000 -0.327853 0.000000 -0.553254 0.000000 )
( -0.293977 0.000000 0.327853 0.000000 0.553254 0.000000 )
**************************************************************************
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