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Dynamical matrix file
phonons of diamond on a coarse 333 grid
1 2 2 6.6400000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1 'C ' 10947.1562862446
1 1 0.0000000000 0.0000000000 0.0000000000
2 1 0.2500000000 0.2500000000 0.2500000000
Dynamical Matrix in cartesian axes
q = ( -0.333333333 0.333333333 -0.333333333 )
1 1
0.94609701 0.00000000 -0.11049969 0.00000000 0.11049969 0.00000000
-0.11049969 0.00000000 0.94609701 0.00000000 -0.11049969 0.00000000
0.11049969 0.00000000 -0.11049969 0.00000000 0.94609701 0.00000000
1 2
-0.52585801 -0.15284154 -0.07728250 0.04429128 0.07728250 -0.04429128
-0.07728250 0.04429128 -0.52585801 -0.15284154 -0.07728250 0.04429128
0.07728250 -0.04429128 -0.07728250 0.04429128 -0.52585801 -0.15284154
2 1
-0.52585801 0.15284154 -0.07728250 -0.04429128 0.07728250 0.04429128
-0.07728250 -0.04429128 -0.52585801 0.15284154 -0.07728250 -0.04429128
0.07728250 0.04429128 -0.07728250 -0.04429128 -0.52585801 0.15284154
2 2
0.94609701 0.00000000 -0.11049969 0.00000000 0.11049969 0.00000000
-0.11049969 0.00000000 0.94609701 0.00000000 -0.11049969 0.00000000
0.11049969 0.00000000 -0.11049969 0.00000000 0.94609701 0.00000000
Dynamical Matrix in cartesian axes
q = ( 0.333333333 0.333333333 -0.333333333 )
1 1
0.94609701 0.00000000 0.11049969 0.00000000 -0.11049969 0.00000000
0.11049969 0.00000000 0.94609701 0.00000000 -0.11049969 0.00000000
-0.11049969 0.00000000 -0.11049969 0.00000000 0.94609701 0.00000000
1 2
-0.52585801 0.15284154 0.07728250 0.04429128 -0.07728250 -0.04429128
0.07728250 0.04429128 -0.52585801 0.15284154 -0.07728250 -0.04429128
-0.07728250 -0.04429128 -0.07728250 -0.04429128 -0.52585801 0.15284154
2 1
-0.52585801 -0.15284154 0.07728250 -0.04429128 -0.07728250 0.04429128
0.07728250 -0.04429128 -0.52585801 -0.15284154 -0.07728250 0.04429128
-0.07728250 0.04429128 -0.07728250 0.04429128 -0.52585801 -0.15284154
2 2
0.94609701 0.00000000 0.11049969 0.00000000 -0.11049969 0.00000000
0.11049969 0.00000000 0.94609701 0.00000000 -0.11049969 0.00000000
-0.11049969 0.00000000 -0.11049969 0.00000000 0.94609701 0.00000000
Dynamical Matrix in cartesian axes
q = ( 0.333333333 0.333333333 0.333333333 )
1 1
0.94609701 0.00000000 0.11049969 0.00000000 0.11049969 0.00000000
0.11049969 0.00000000 0.94609701 0.00000000 0.11049969 0.00000000
0.11049969 0.00000000 0.11049969 0.00000000 0.94609701 0.00000000
1 2
0.13056435 0.53182716 -0.07699863 -0.04478297 -0.07699863 -0.04478297
-0.07699863 -0.04478297 0.13056435 0.53182716 -0.07699863 -0.04478297
-0.07699863 -0.04478297 -0.07699863 -0.04478297 0.13056435 0.53182716
2 1
0.13056435 -0.53182716 -0.07699863 0.04478297 -0.07699863 0.04478297
-0.07699863 0.04478297 0.13056435 -0.53182716 -0.07699863 0.04478297
-0.07699863 0.04478297 -0.07699863 0.04478297 0.13056435 -0.53182716
2 2
0.94609701 0.00000000 0.11049969 0.00000000 0.11049969 0.00000000
0.11049969 0.00000000 0.94609701 0.00000000 0.11049969 0.00000000
0.11049969 0.00000000 0.11049969 0.00000000 0.94609701 0.00000000
Dynamical Matrix in cartesian axes
q = ( -0.333333333 0.333333333 0.333333333 )
1 1
0.94609701 0.00000000 -0.11049969 0.00000000 -0.11049969 0.00000000
-0.11049969 0.00000000 0.94609701 0.00000000 0.11049969 0.00000000
-0.11049969 0.00000000 0.11049969 0.00000000 0.94609701 0.00000000
1 2
-0.52585801 0.15284154 -0.07728250 -0.04429128 -0.07728250 -0.04429128
-0.07728250 -0.04429128 -0.52585801 0.15284154 0.07728250 0.04429128
-0.07728250 -0.04429128 0.07728250 0.04429128 -0.52585801 0.15284154
2 1
-0.52585801 -0.15284154 -0.07728250 0.04429128 -0.07728250 0.04429128
-0.07728250 0.04429128 -0.52585801 -0.15284154 0.07728250 -0.04429128
-0.07728250 0.04429128 0.07728250 -0.04429128 -0.52585801 -0.15284154
2 2
0.94609701 0.00000000 -0.11049969 0.00000000 -0.11049969 0.00000000
-0.11049969 0.00000000 0.94609701 0.00000000 0.11049969 0.00000000
-0.11049969 0.00000000 0.11049969 0.00000000 0.94609701 0.00000000
Dynamical Matrix in cartesian axes
q = ( 0.333333333 -0.333333333 0.333333333 )
1 1
0.94609701 0.00000000 -0.11049969 0.00000000 0.11049969 0.00000000
-0.11049969 0.00000000 0.94609701 0.00000000 -0.11049969 0.00000000
0.11049969 0.00000000 -0.11049969 0.00000000 0.94609701 0.00000000
1 2
-0.52585801 0.15284154 -0.07728250 -0.04429128 0.07728250 0.04429128
-0.07728250 -0.04429128 -0.52585801 0.15284154 -0.07728250 -0.04429128
0.07728250 0.04429128 -0.07728250 -0.04429128 -0.52585801 0.15284154
2 1
-0.52585801 -0.15284154 -0.07728250 0.04429128 0.07728250 -0.04429128
-0.07728250 0.04429128 -0.52585801 -0.15284154 -0.07728250 0.04429128
0.07728250 -0.04429128 -0.07728250 0.04429128 -0.52585801 -0.15284154
2 2
0.94609701 0.00000000 -0.11049969 0.00000000 0.11049969 0.00000000
-0.11049969 0.00000000 0.94609701 0.00000000 -0.11049969 0.00000000
0.11049969 0.00000000 -0.11049969 0.00000000 0.94609701 0.00000000
Dynamical Matrix in cartesian axes
q = ( -0.333333333 -0.333333333 -0.333333333 )
1 1
0.94609701 0.00000000 0.11049969 0.00000000 0.11049969 0.00000000
0.11049969 0.00000000 0.94609701 0.00000000 0.11049969 0.00000000
0.11049969 0.00000000 0.11049969 0.00000000 0.94609701 0.00000000
1 2
0.13056435 -0.53182716 -0.07699863 0.04478297 -0.07699863 0.04478297
-0.07699863 0.04478297 0.13056435 -0.53182716 -0.07699863 0.04478297
-0.07699863 0.04478297 -0.07699863 0.04478297 0.13056435 -0.53182716
2 1
0.13056435 0.53182716 -0.07699863 -0.04478297 -0.07699863 -0.04478297
-0.07699863 -0.04478297 0.13056435 0.53182716 -0.07699863 -0.04478297
-0.07699863 -0.04478297 -0.07699863 -0.04478297 0.13056435 0.53182716
2 2
0.94609701 0.00000000 0.11049969 0.00000000 0.11049969 0.00000000
0.11049969 0.00000000 0.94609701 0.00000000 0.11049969 0.00000000
0.11049969 0.00000000 0.11049969 0.00000000 0.94609701 0.00000000
Dynamical Matrix in cartesian axes
q = ( 0.333333333 -0.333333333 -0.333333333 )
1 1
0.94609701 0.00000000 -0.11049969 0.00000000 -0.11049969 0.00000000
-0.11049969 0.00000000 0.94609701 0.00000000 0.11049969 0.00000000
-0.11049969 0.00000000 0.11049969 0.00000000 0.94609701 0.00000000
1 2
-0.52585801 -0.15284154 -0.07728250 0.04429128 -0.07728250 0.04429128
-0.07728250 0.04429128 -0.52585801 -0.15284154 0.07728250 -0.04429128
-0.07728250 0.04429128 0.07728250 -0.04429128 -0.52585801 -0.15284154
2 1
-0.52585801 0.15284154 -0.07728250 -0.04429128 -0.07728250 -0.04429128
-0.07728250 -0.04429128 -0.52585801 0.15284154 0.07728250 0.04429128
-0.07728250 -0.04429128 0.07728250 0.04429128 -0.52585801 0.15284154
2 2
0.94609701 0.00000000 -0.11049969 0.00000000 -0.11049969 0.00000000
-0.11049969 0.00000000 0.94609701 0.00000000 0.11049969 0.00000000
-0.11049969 0.00000000 0.11049969 0.00000000 0.94609701 0.00000000
Dynamical Matrix in cartesian axes
q = ( -0.333333333 -0.333333333 0.333333333 )
1 1
0.94609701 0.00000000 0.11049969 0.00000000 -0.11049969 0.00000000
0.11049969 0.00000000 0.94609701 0.00000000 -0.11049969 0.00000000
-0.11049969 0.00000000 -0.11049969 0.00000000 0.94609701 0.00000000
1 2
-0.52585801 -0.15284154 0.07728250 -0.04429128 -0.07728250 0.04429128
0.07728250 -0.04429128 -0.52585801 -0.15284154 -0.07728250 0.04429128
-0.07728250 0.04429128 -0.07728250 0.04429128 -0.52585801 -0.15284154
2 1
-0.52585801 0.15284154 0.07728250 0.04429128 -0.07728250 -0.04429128
0.07728250 0.04429128 -0.52585801 0.15284154 -0.07728250 -0.04429128
-0.07728250 -0.04429128 -0.07728250 -0.04429128 -0.52585801 0.15284154
2 2
0.94609701 0.00000000 0.11049969 0.00000000 -0.11049969 0.00000000
0.11049969 0.00000000 0.94609701 0.00000000 -0.11049969 0.00000000
-0.11049969 0.00000000 -0.11049969 0.00000000 0.94609701 0.00000000
Diagonalizing the dynamical matrix
q = ( -0.333333333 0.333333333 -0.333333333 )
**************************************************************************
freq ( 1) = 14.840526 [THz] = 495.026676 [cm-1]
( -0.238442 -0.079080 -0.558791 -0.136735 -0.320349 -0.057655 )
( -0.248679 -0.035595 -0.574175 -0.035595 -0.325496 0.000000 )
freq ( 2) = 14.840526 [THz] = 495.026676 [cm-1]
( 0.506749 0.115889 0.037439 0.031425 -0.469310 -0.084464 )
( 0.519263 0.024297 0.042413 0.024297 -0.476850 0.000000 )
freq ( 3) = 26.758273 [THz] = 892.559912 [cm-1]
( 0.342258 0.222545 -0.342258 -0.222545 0.342258 0.222545 )
( 0.408248 -0.000000 -0.408248 0.000000 0.408248 0.000000 )
freq ( 4) = 37.841893 [THz] = 1262.269686 [cm-1]
( 0.308131 0.024489 0.572122 0.072000 0.263990 0.047512 )
( -0.307597 0.030478 -0.575828 0.030478 -0.268232 0.000000 )
freq ( 5) = 37.841893 [THz] = 1262.269686 [cm-1]
( 0.482499 0.070591 -0.020675 -0.019968 -0.503174 -0.090559 )
( -0.487374 0.015990 0.023885 0.015990 0.511258 0.000000 )
freq ( 6) = 39.896458 [THz] = 1330.802601 [cm-1]
( 0.342258 0.222545 -0.342258 -0.222545 0.342258 0.222545 )
( -0.408248 -0.000000 0.408248 0.000000 -0.408248 0.000000 )
**************************************************************************
|
