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Dynamical matrix file
Phonon dispersions for BN
2 2 4 4.7419000 0.0000000 4.3000000 0.0000000 0.0000000 0.0000000
1 'B ' 9852.71225744987
2 'N ' 12766.3625240438
1 1 0.0000000000 0.2886751350 0.0000000000
2 2 0.0000000000 -0.2886751350 0.0000000000
Dynamical Matrix in cartesian axes
q = ( 0.000000000 0.144337567 0.000000000 )
1 1
0.82574200 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 1.11004286 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.29021280 0.00000000
1 2
-0.63342884 -0.47743038 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 -0.91858455 -0.38754655 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 -0.24405544 -0.14076969
2 1
-0.63342884 0.47743038 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 -0.91858455 0.38754655 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 -0.24405544 0.14076969
2 2
0.85185206 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 1.13697155 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.27396502 0.00000000
Dynamical Matrix in cartesian axes
q = ( 0.000000000 -0.144337567 0.000000000 )
1 1
0.82574200 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 1.11004286 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.29021280 0.00000000
1 2
-0.63342884 0.47743038 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 -0.91858455 0.38754655 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 -0.24405544 0.14076969
2 1
-0.63342884 -0.47743038 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 -0.91858455 -0.38754655 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 -0.24405544 -0.14076969
2 2
0.85185206 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 1.13697155 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.27396502 0.00000000
Dynamical Matrix in cartesian axes
q = ( -0.125000000 -0.072168784 0.000000000 )
1 1
1.03896764 0.00000000 0.12310588 0.00000000 0.00000000 0.00000000
0.12310588 0.00000000 0.89681721 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.29021280 0.00000000
1 2
-0.88905464 0.30920232 -0.05978956 0.11483194 0.00000000 0.00000000
-0.05978956 0.11483194 -0.82001560 0.17660582 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 -0.27211246 0.07303406
2 1
-0.88905464 -0.30920232 -0.05978956 -0.11483194 0.00000000 0.00000000
-0.05978956 -0.11483194 -0.82001560 -0.17660582 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 -0.27211246 -0.07303406
2 2
1.06569168 0.00000000 0.12346036 0.00000000 0.00000000 0.00000000
0.12346036 0.00000000 0.92313193 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.27396502 0.00000000
Dynamical Matrix in cartesian axes
q = ( 0.125000000 0.072168784 0.000000000 )
1 1
1.03896764 0.00000000 0.12310588 0.00000000 0.00000000 0.00000000
0.12310588 0.00000000 0.89681721 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.29021280 0.00000000
1 2
-0.88905464 -0.30920232 -0.05978956 -0.11483194 0.00000000 0.00000000
-0.05978956 -0.11483194 -0.82001560 -0.17660582 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 -0.27211246 -0.07303406
2 1
-0.88905464 0.30920232 -0.05978956 0.11483194 0.00000000 0.00000000
-0.05978956 0.11483194 -0.82001560 0.17660582 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 -0.27211246 0.07303406
2 2
1.06569168 0.00000000 0.12346036 0.00000000 0.00000000 0.00000000
0.12346036 0.00000000 0.92313193 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.27396502 0.00000000
Dynamical Matrix in cartesian axes
q = ( 0.125000000 -0.072168784 0.000000000 )
1 1
1.03896764 0.00000000 -0.12310588 0.00000000 0.00000000 0.00000000
-0.12310588 0.00000000 0.89681721 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.29021280 0.00000000
1 2
-0.88905464 0.30920232 0.05978956 -0.11483194 0.00000000 0.00000000
0.05978956 -0.11483194 -0.82001560 0.17660582 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 -0.27211246 0.07303406
2 1
-0.88905464 -0.30920232 0.05978956 0.11483194 0.00000000 0.00000000
0.05978956 0.11483194 -0.82001560 -0.17660582 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 -0.27211246 -0.07303406
2 2
1.06569168 0.00000000 -0.12346036 0.00000000 0.00000000 0.00000000
-0.12346036 0.00000000 0.92313193 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.27396502 0.00000000
Dynamical Matrix in cartesian axes
q = ( -0.125000000 0.072168784 0.000000000 )
1 1
1.03896764 0.00000000 -0.12310588 0.00000000 0.00000000 0.00000000
-0.12310588 0.00000000 0.89681721 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.29021280 0.00000000
1 2
-0.88905464 -0.30920232 0.05978956 0.11483194 0.00000000 0.00000000
0.05978956 0.11483194 -0.82001560 -0.17660582 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 -0.27211246 -0.07303406
2 1
-0.88905464 0.30920232 0.05978956 -0.11483194 0.00000000 0.00000000
0.05978956 -0.11483194 -0.82001560 0.17660582 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 -0.27211246 0.07303406
2 2
1.06569168 0.00000000 -0.12346036 0.00000000 0.00000000 0.00000000
-0.12346036 0.00000000 0.92313193 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.27396502 0.00000000
Diagonalizing the dynamical matrix
q = ( 0.000000000 0.144337567 0.000000000 )
**************************************************************************
freq ( 1) = 0.466982 [THz] = 15.576834 [cm-1]
( -0.000000 0.000000 -0.000000 -0.000000 -0.603596 -0.348150 )
( -0.000000 0.000000 -0.000000 -0.000000 -0.717261 0.000000 )
freq ( 2) = 6.603116 [THz] = 220.256244 [cm-1]
( -0.706640 0.072042 -0.000000 -0.000000 0.000000 0.000000 )
( -0.516241 0.478503 -0.000000 -0.000000 0.000000 0.000000 )
freq ( 3) = 11.003220 [THz] = 367.027899 [cm-1]
( 0.000000 -0.000000 -0.645744 -0.285647 0.000000 0.000000 )
( 0.000000 -0.000000 -0.708005 -0.012206 0.000000 0.000000 )
freq ( 4) = 23.469946 [THz] = 782.873121 [cm-1]
( 0.000000 0.000000 0.000000 0.000000 -0.693067 -0.399757 )
( -0.000000 0.000000 0.000000 0.000000 0.599877 0.000000 )
freq ( 5) = 39.820184 [THz] = 1328.258361 [cm-1]
( -0.769369 -0.174739 -0.000000 -0.000000 -0.000000 -0.000000 )
( 0.560398 -0.251974 0.000000 0.000000 0.000000 0.000000 )
freq ( 6) = 45.411410 [THz] = 1514.761578 [cm-1]
( 0.000000 0.000000 -0.724748 -0.320594 -0.000000 -0.000000 )
( -0.000000 0.000000 0.609795 0.010513 0.000000 0.000000 )
**************************************************************************
|
